| Year |
Citation |
Score |
| 2018 |
Isegawa M, Sharma AK, Ogo S, Morokuma K. Electron and Hydride Transfer in a Redox-Active NiFe Hydride Complex: A DFT Study Acs Catalysis. 8: 10419-10429. DOI: 10.1021/Acscatal.8B02368 |
0.345 |
|
| 2018 |
Isegawa M, Sharma AK, Ogo S, Morokuma K. DFT Study on Fe(IV)-Peroxo Formation and H Atom Transfer Triggered O2 Activation by NiFe Complex Organometallics. 37: 1534-1545. DOI: 10.1021/Acs.Organomet.8B00098 |
0.347 |
|
| 2018 |
Oku T, Okada M, Puripat M, Hatanaka M, Morokuma K, Choi J. Promotional effect of CH3I on hydroxycarbonylation of cycloalkene using homogeneous rhodium catalysts with PPh3 ligand Journal of Co 2 Utilization. 25: 1-5. DOI: 10.1016/J.Jcou.2018.02.015 |
0.337 |
|
| 2017 |
Sharma AK, Sameera WMC, Jin M, Adak L, Okuzono C, Iwamoto T, Kato M, Nakamura M, Morokuma K. DFT and AFIR Study on the Mechanism and the Origin of Enantioselectivity in Iron-Catalyzed Cross-Coupling Reactions. Journal of the American Chemical Society. PMID 29017323 DOI: 10.1021/Jacs.7B05917 |
0.784 |
|
| 2017 |
Yoshimura T, Maeda S, Taketsugu T, Sawamura M, Morokuma K, Mori S. Exploring the full catalytic cycle of rhodium(i)-BINAP-catalysed isomerisation of allylic amines: a graph theory approach for path optimisation. Chemical Science. 8: 4475-4488. PMID 28970877 DOI: 10.1039/C7Sc00401J |
0.509 |
|
| 2017 |
Suzuki K, Morokuma K, Maeda S. Multistructural microiteration technique for geometry optimization and reaction path calculation in large systems. Journal of Computational Chemistry. PMID 28643353 DOI: 10.1002/Jcc.24857 |
0.349 |
|
| 2017 |
Kano N, O'Brien NJ, Uematsu R, Ramozzi R, Morokuma K. Trihydroborates and Dihydroboranes Bearing a Pentacoordinated Phosphorus Atom: Double Ring Expansion To Balance the Coordination States. Angewandte Chemie (International Ed. in English). PMID 28436088 DOI: 10.1002/Anie.201701718 |
0.305 |
|
| 2017 |
Yang MC, Sharma AK, Sameera WM, Morokuma K, Su MD. A Theoretical Study of Addition Reactions of L4M(M = Rh, Ir) and L2M(M = Pd, Pt) to Li+@C60. The Journal of Physical Chemistry. A. PMID 28301165 DOI: 10.1021/Acs.Jpca.7B01086 |
0.794 |
|
| 2017 |
Isegawa M, Sameera WMC, Sharma AK, Kitanosono T, Kato M, Kobayashi S, Morokuma K. Copper-Catalyzed Enantioselective Boron Conjugate Addition: DFT and AFIR Study on Different Selectivities of Cu(I) and Cu(II) Catalysts Acs Catalysis. 7: 5370-5380. DOI: 10.1021/Acscatal.7B01152 |
0.753 |
|
| 2017 |
Qian H, Wang Y, Morokuma K. Quantum mechanical simulation reveals the role of cold helium atoms and the coexistence of bottom-up and top-down formation mechanisms of buckminsterfullerene from carbon vapor Carbon. 114: 635-641. DOI: 10.1016/J.Carbon.2016.12.062 |
0.636 |
|
| 2016 |
Takeda Y, Kuroda A, Sameera WMC, Morokuma K, Minakata S. Palladium-catalyzed regioselective and stereo-invertive ring-opening borylation of 2-arylaziridines with bis(pinacolato)diboron: experimental and computational studies. Chemical Science. 7: 6141-6152. PMID 30034753 DOI: 10.1039/C6Sc01120A |
0.798 |
|
| 2016 |
Li Y, Liu F, Wang B, Su Q, Wang W, Morokuma K. Different conical intersections control nonadiabatic photochemistry of fluorene light-driven molecular rotary motor: A CASSCF and spin-flip DFT study. The Journal of Chemical Physics. 145: 244311. PMID 28049297 DOI: 10.1063/1.4972825 |
0.308 |
|
| 2016 |
Xiao H, Maeda S, Morokuma K. Theoretical insight into the wavelength-dependent photodissociation mechanism of nitric acid. Physical Chemistry Chemical Physics : Pccp. PMID 27538805 DOI: 10.1039/C6Cp04713K |
0.331 |
|
| 2016 |
Sameera WM, Kumar Sharma A, Maeda S, Morokuma K. Artificial Force Induced Reaction Method for Systematic Determination of Complex Reaction Mechanisms. Chemical Record (New York, N.Y.). PMID 27492586 DOI: 10.1002/tcr.201600052 |
0.781 |
|
| 2016 |
Sasaki S, Suzuki S, Sameera WM, Igawa K, Morokuma K, Konishi GI. Highly twisted N,N-dialkylamines as a design strategy to tune simple aromatic hydrocarbons as steric environment-sensitive fluorophores. Journal of the American Chemical Society. PMID 27300152 DOI: 10.1021/Jacs.6B03749 |
0.783 |
|
| 2016 |
Maeda S, Harabuchi Y, Takagi M, Taketsugu T, Morokuma K. Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces. Chemical Record (New York, N.Y.). PMID 27258568 DOI: 10.1002/Tcr.201600043 |
0.341 |
|
| 2016 |
Sameera WM, Maeda S, Morokuma K. Computational Catalysis Using the Artificial Force Induced Reaction Method. Accounts of Chemical Research. PMID 27023677 DOI: 10.1021/acs.accounts.6b00023 |
0.79 |
|
| 2016 |
Honda K, Harris TV, Hatanaka M, Morokuma K, Mikami K. Computational SN2-type Mechanism for Difluoromethylation of Lithium Enolate with Fluoroform via Bimetallic C-F Bond Dual Activation. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26992061 DOI: 10.1002/Chem.201601090 |
0.735 |
|
| 2016 |
Pomogaeva AV, Morokuma K, Timoshkin AY. Trimeric cluster of lithium amidoborane-the smallest unit for the modeling of hydrogen release mechanism. Journal of Computational Chemistry. PMID 26854644 DOI: 10.1002/Jcc.24316 |
0.341 |
|
| 2016 |
Jiao M, Song W, Qian HJ, Wang Y, Wu Z, Irle S, Morokuma K. QM/MD studies on graphene growth from small islands on the Ni(111) surface. Nanoscale. PMID 26785739 DOI: 10.1039/C5Nr07680C |
0.702 |
|
| 2016 |
Takeda Y, Kuroda A, Sameera WMC, Morokuma K, Minakata S. Palladium-catalyzed regioselective and stereo-invertive ring-opening borylation of 2-arylaziridines with bis(pinacolato)diboron: Experimental and computational studies Chemical Science. 7: 6141-6152. DOI: 10.1039/c6sc01120a |
0.798 |
|
| 2016 |
Nakano R, Chung LW, Watanabe Y, Okuno Y, Okumura Y, Ito S, Morokuma K, Nozaki K. Elucidating the Key Role of Phosphine-Sulfonate Ligands in Palladium-Catalyzed Ethylene Polymerization: Effect of Ligand Structure on the Molecular Weight and Linearity of Polyethylene Acs Catalysis. 6: 6101-6113. DOI: 10.1021/Acscatal.6B00911 |
0.582 |
|
| 2016 |
Page AJ, Mitchell I, Li H, Wang Y, Jiao M, Irle S, Morokuma K. Spanning the “Parameter Space” of Chemical Vapor Deposition Graphene Growth with Quantum Chemical Simulations The Journal of Physical Chemistry C. 120: 13851-13864. DOI: 10.1021/Acs.Jpcc.6B02673 |
0.488 |
|
| 2016 |
Witek HA, Chou CP, Mazur G, Nishimura Y, Irle S, Aradi B, Frauenheim T, Morokuma K. Automatized Parameterization of the Density-functional Tight-binding Method. II. Two-center Integrals Journal of the Chinese Chemical Society. 63: 57-68. DOI: 10.1002/Jccs.201500066 |
0.775 |
|
| 2015 |
Pomogaeva AV, Morokuma K, Timoshkin AY. Mechanisms of Hydrogen Generation from Tetrameric Clusters of Lithium Amidoborane. The Journal of Physical Chemistry. A. PMID 26693588 DOI: 10.1021/Acs.Jpca.5B09924 |
0.37 |
|
| 2015 |
Yates BF, Basch H, Musaev DG, Morokuma K. Reaction of H2 with a Binuclear Zirconium Dinitrogen Complex - Evaluation of Theoretical Models and Hybrid Approaches. Journal of Chemical Theory and Computation. 2: 1298-316. PMID 26626838 DOI: 10.1021/Ct050320E |
0.37 |
|
| 2015 |
Bobadova-Parvanova P, Quinonero-Santiago D, Morokuma K, Musaev DG. Theoretical Study of the Structure and Properties of [(η(5)-C5Me4H)2Zr]2(μ(2),η(2),η(2)-N2). Journal of Chemical Theory and Computation. 2: 336-41. PMID 26626522 DOI: 10.1021/Ct0502561 |
0.341 |
|
| 2015 |
Ryazantsev MN, Jamal A, Maeda S, Morokuma K. Global investigation of potential energy surfaces for the pyrolysis of C1-C3 hydrocarbons: toward the development of detailed kinetic models from first principles. Physical Chemistry Chemical Physics : Pccp. 17: 27789-805. PMID 26434394 DOI: 10.1039/C5Cp04329H |
0.351 |
|
| 2015 |
Sameera WM, Hatanaka M, Kitanosono T, Kobayashi S, Morokuma K. The Mechanism of Iron(II)-Catalyzed Asymmetric Mukaiyama Aldol Reaction in Aqueous Media: Density Functional Theory and Artificial Force-Induced Reaction Study. Journal of the American Chemical Society. 137: 11085-94. PMID 26267294 DOI: 10.1021/jacs.5b05835 |
0.801 |
|
| 2015 |
Yang T, Muzangwa L, Kaiser RI, Jamal A, Morokuma K. A combined crossed molecular beam and theoretical investigation of the reaction of the meta-tolyl radical with vinylacetylene - toward the formation of methylnaphthalenes. Physical Chemistry Chemical Physics : Pccp. 17: 21564-75. PMID 26220215 DOI: 10.1039/C5Cp03285G |
0.402 |
|
| 2015 |
Jiao M, Li K, Guan W, Wang Y, Wu Z, Page A, Morokuma K. Crystalline Ni3C as both carbon source and catalyst for graphene nucleation: a QM/MD study. Scientific Reports. 5: 12091. PMID 26169042 DOI: 10.1038/Srep12091 |
0.36 |
|
| 2015 |
Page AJ, Saha S, Li HB, Irle S, Morokuma K. Quantum Chemical Simulation of Carbon Nanotube Nucleation on Al2O3 Catalysts via CH4 Chemical Vapor Deposition. Journal of the American Chemical Society. PMID 26148208 DOI: 10.1021/Jacs.5B02952 |
0.744 |
|
| 2015 |
Chung LW, Sameera WM, Ramozzi R, Page AJ, Hatanaka M, Petrova GP, Harris TV, Li X, Ke Z, Liu F, Li HB, Ding L, Morokuma K. The ONIOM Method and Its Applications. Chemical Reviews. 115: 5678-796. PMID 25853797 DOI: 10.1021/Cr5004419 |
0.754 |
|
| 2015 |
Page AJ, Ding F, Irle S, Morokuma K. Insights into carbon nanotube and graphene formation mechanisms from molecular simulations: a review. Reports On Progress in Physics. Physical Society (Great Britain). 78: 036501. PMID 25746411 DOI: 10.1088/0034-4885/78/3/036501 |
0.512 |
|
| 2015 |
Muzangwa LG, Yang T, Parker DS, Kaiser RI, Mebel AM, Jamal A, Ryazantsev M, Morokuma K. A crossed molecular beam and ab initio study on the formation of 5- and 6-methyl-1,4-dihydronaphthalene (C11H12) via the reaction of meta-tolyl (C7H7) with 1,3-butadiene (C4H6). Physical Chemistry Chemical Physics : Pccp. 17: 7699-706. PMID 25712616 DOI: 10.1039/C5Cp00311C |
0.772 |
|
| 2015 |
Isegawa M, Morokuma K. Photochemical ring opening and closing of three isomers of diarylethene: spin-flip time-dependent density functional study. The Journal of Physical Chemistry. A. 119: 4191-9. PMID 25706681 DOI: 10.1021/jp511474f |
0.73 |
|
| 2015 |
Maeda S, Taketsugu T, Ohno K, Morokuma K. From roaming atoms to hopping surfaces: mapping out global reaction routes in photochemistry. Journal of the American Chemical Society. 137: 3433-45. PMID 25705857 DOI: 10.1021/Ja512394Y |
0.356 |
|
| 2015 |
Lisovenko AS, Morokuma K, Timoshkin AY. Initial gas phase reactions between Al(CH3)3/AlH3 and ammonia: theoretical study. The Journal of Physical Chemistry. A. 119: 744-51. PMID 25536172 DOI: 10.1021/Jp507713B |
0.355 |
|
| 2015 |
Liu B, Liu J, Li HB, Bhola R, Jackson EA, Scott LT, Page A, Irle S, Morokuma K, Zhou C. Nearly exclusive growth of small diameter semiconducting single-wall carbon nanotubes from organic chemistry synthetic end-cap molecules. Nano Letters. 15: 586-95. PMID 25521257 DOI: 10.1021/Nl504066F |
0.524 |
|
| 2015 |
Maeda S, Harabuchi Y, Ono Y, Taketsugu T, Morokuma K. Intrinsic reaction coordinate: Calculation, bifurcation, and automated search International Journal of Quantum Chemistry. 115: 258-269. DOI: 10.1002/Qua.24757 |
0.359 |
|
| 2014 |
Li X, Chung LW, Morokuma K, Li G. Theoretical Study on the UVR8 Photoreceptor: Sensing Ultraviolet-B by Tryptophan and Dissociation of Homodimer. Journal of Chemical Theory and Computation. 10: 3319-30. PMID 26588301 DOI: 10.1021/Ct5003362 |
0.331 |
|
| 2014 |
Parker DS, Dangi BB, Kaiser RI, Jamal A, Ryazantsev M, Morokuma K. Formation of 6-methyl-1,4-dihydronaphthalene in the reaction of the p-tolyl radical with 1,3-butadiene under single-collision conditions. The Journal of Physical Chemistry. A. 118: 12111-9. PMID 25407848 DOI: 10.1021/Jp509990U |
0.76 |
|
| 2014 |
Isegawa M, Liu F, Maeda S, Morokuma K. Complete active space second order perturbation theory (CASPT2) study of N(²D) + H₂O reaction paths on D₁ and D₀ potential energy surfaces: direct and roaming pathways. The Journal of Chemical Physics. 141: 154303. PMID 25338892 DOI: 10.1063/1.4897633 |
0.729 |
|
| 2014 |
Maeda S, Harabuchi Y, Taketsugu T, Morokuma K. Systematic exploration of minimum energy conical intersection structures near the Franck-Condon region. The Journal of Physical Chemistry. A. 118: 12050-8. PMID 25259835 DOI: 10.1021/Jp507698M |
0.338 |
|
| 2014 |
Isegawa M, Liu F, Maeda S, Morokuma K. Ab initio reaction pathways for photodissociation and isomerization of nitromethane on four singlet potential energy surfaces with three roaming paths. The Journal of Chemical Physics. 140: 244310. PMID 24985641 DOI: 10.1063/1.4883916 |
0.742 |
|
| 2014 |
Parker DS, Dangi BB, Kaiser RI, Jamal A, Ryazantsev MN, Morokuma K, Korte A, Sander W. An experimental and theoretical study on the formation of 2-methylnaphthalene (C11H10/C11H3D7) in the reactions of the para-tolyl (C7H7) and para-tolyl-d7 (C7D7) with vinylacetylene (C4H4). The Journal of Physical Chemistry. A. 118: 2709-18. PMID 24646186 DOI: 10.1021/Jp501210D |
0.767 |
|
| 2014 |
Hatanaka M, Saito M, Fujita M, Morokuma K. σ-Aromaticity in hexa-group 16 atom-substituted benzene dications: a theoretical study. The Journal of Organic Chemistry. 79: 2640-6. PMID 24564420 DOI: 10.1021/Jo500098H |
0.343 |
|
| 2014 |
Harris TV, Kurashige Y, Yanai T, Morokuma K. Ab initio density matrix renormalization group study of magnetic coupling in dinuclear iron and chromium complexes. The Journal of Chemical Physics. 140: 054303. PMID 24511936 DOI: 10.1063/1.4863345 |
0.697 |
|
| 2014 |
Wang Y, Page AJ, Li HB, Qian HJ, Jiao MG, Wu ZJ, Morokuma K, Irle S. Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations. Nanoscale. 6: 140-4. PMID 24202187 DOI: 10.1039/C3Nr04694J |
0.687 |
|
| 2014 |
Maeda S, Taketsugu T, Morokuma K. Exploring transition state structures for intramolecular pathways by the artificial force induced reaction method. Journal of Computational Chemistry. 35: 166-73. PMID 24186858 DOI: 10.1002/Jcc.23481 |
0.347 |
|
| 2014 |
Maeda S, Taketsugu T, Morokuma K, Ohno K. Anharmonic downward distortion following for automated exploration of quantum chemical potential energy surfaces Bulletin of the Chemical Society of Japan. 87: 1315-1334. DOI: 10.1246/Bcsj.20140189 |
0.304 |
|
| 2014 |
Li HB, Page AJ, Hettich C, Aradi B, Köhler C, Frauenheim T, Irle S, Morokuma K. Graphene nucleation on a surface-molten copper catalyst: Quantum chemical molecular dynamics simulations Chemical Science. 5: 3493-3500. DOI: 10.1039/C4Sc00491D |
0.432 |
|
| 2014 |
Isegawa M, Maeda S, Tantillo DJ, Morokuma K. Predicting pathways for terpene formation from first principles-routes to known and new sesquiterpenes Chemical Science. 5: 1555-1560. DOI: 10.1039/C3Sc53293C |
0.707 |
|
| 2014 |
Jiao M, Qian H, Page A, Li K, Wang Y, Wu Z, Irle S, Morokuma K. Graphene nucleation from amorphous nickel carbides: QM/MD studies on the role of subsurface carbon density Journal of Physical Chemistry C. 118: 11078-11084. DOI: 10.1021/Jp4123612 |
0.688 |
|
| 2014 |
Petrova GP, Ke Z, Park S, Sugiyama H, Morokuma K. The origin of enantioselectivity for intramolecular Friedel-Crafts reaction catalyzed by supramolecular Cu/DNA catalyst complex Chemical Physics Letters. 600: 87-95. DOI: 10.1016/J.Cplett.2014.03.060 |
0.596 |
|
| 2014 |
Wang Y, Gao X, Qian HJ, Ohta Y, Wu X, Eres G, Morokuma K, Irle S. Quantum chemical simulations reveal acetylene-based growth mechanisms in the chemical vapor deposition synthesis of carbon nanotubes Carbon. 72: 22-37. DOI: 10.1016/J.Carbon.2014.01.020 |
0.738 |
|
| 2013 |
Liu F, Kurashige Y, Yanai T, Morokuma K. Multireference Ab Initio Density Matrix Renormalization Group (DMRG)-CASSCF and DMRG-CASPT2 Study on the Photochromic Ring Opening of Spiropyran. Journal of Chemical Theory and Computation. 9: 4462-9. PMID 26589164 DOI: 10.1021/Ct400707K |
0.343 |
|
| 2013 |
Fu B, Bowman JM, Xiao H, Maeda S, Morokuma K. Quasiclassical Trajectory Studies of the Photodissociation Dynamics of NO3 from the D0 and D1 Potential Energy Surfaces. Journal of Chemical Theory and Computation. 9: 893-900. PMID 26588733 DOI: 10.1021/Ct3009792 |
0.309 |
|
| 2013 |
Piao W, Tsuda S, Tanaka Y, Maeda S, Liu F, Takahashi S, Kushida Y, Komatsu T, Ueno T, Terai T, Nakazawa T, Uchiyama M, Morokuma K, Nagano T, Hanaoka K. Development of azo-based fluorescent probes to detect different levels of hypoxia. Angewandte Chemie (International Ed. in English). 52: 13028-32. PMID 24127124 DOI: 10.1002/Anie.201305784 |
0.438 |
|
| 2013 |
Komagawa S, Wang C, Morokuma K, Saito S, Uchiyama M. Mechanistic origin of chemo- and regioselectivity of nickel-catalyzed [3 + 2 + 2] cyclization reaction. Journal of the American Chemical Society. 135: 14508-11. PMID 24044752 DOI: 10.1021/Ja4068468 |
0.528 |
|
| 2013 |
Hatanaka M, Morokuma K. Role of water in Mukaiyama-Aldol reaction catalyzed by lanthanide lewis acid: a computational study. Journal of the American Chemical Society. 135: 13972-9. PMID 24006879 DOI: 10.1021/Ja407357C |
0.364 |
|
| 2013 |
Harris TV, Morokuma K. QM/MM structural and spectroscopic analysis of the di-iron(II) and di-iron(III) ferroxidase site in M ferritin. Inorganic Chemistry. 52: 8551-63. PMID 23865546 DOI: 10.1021/Ic4006168 |
0.706 |
|
| 2013 |
Liu F, Morokuma K. Multiple pathways for the primary step of the spiropyran photochromic reaction: a CASPT2//CASSCF study. Journal of the American Chemical Society. 135: 10693-702. PMID 23819704 DOI: 10.1021/Ja402868B |
0.346 |
|
| 2013 |
Xiao H, Maeda S, Morokuma K. Theoretical study on the photodissociation of methylamine involving S1, T1, and S0 states. The Journal of Physical Chemistry. A. 117: 5757-64. PMID 23789818 DOI: 10.1021/Jp4042952 |
0.35 |
|
| 2013 |
Maeda S, Ohno K, Morokuma K. Systematic exploration of the mechanism of chemical reactions: the global reaction route mapping (GRRM) strategy using the ADDF and AFIR methods. Physical Chemistry Chemical Physics : Pccp. 15: 3683-701. PMID 23389653 DOI: 10.1039/C3Cp44063J |
0.358 |
|
| 2013 |
Page AJ, Chou CP, Pham BQ, Witek HA, Irle S, Morokuma K. Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra. Physical Chemistry Chemical Physics : Pccp. 15: 3725-35. PMID 23388654 DOI: 10.1039/C3Cp00094J |
0.784 |
|
| 2013 |
Ding L, Chung LW, Morokuma K. Reaction mechanism of photoinduced decarboxylation of the photoactivatable green fluorescent protein: an ONIOM(QM:MM) study. The Journal of Physical Chemistry. B. 117: 1075-84. PMID 23272644 DOI: 10.1021/Jp3112952 |
0.301 |
|
| 2013 |
Chandrakumar KR, Readle JD, Rouleau C, Puretzky A, Geohegan DB, More K, Krishnan V, Tian M, Duscher G, Sumpter B, Irle S, Morokuma K. High-temperature transformation of Fe-decorated single-wall carbon nanohorns to nanooysters: a combined experimental and theoretical study. Nanoscale. 5: 1849-57. PMID 23223914 DOI: 10.1039/C2Nr31788E |
0.525 |
|
| 2013 |
Maeda S, Taketsugu T, Morokuma K. Exploring pathways of photoaddition reactions by artificial force induced reaction method: A case study on the paternò-büchi reaction Zeitschrift Fur Physikalische Chemie. 227: 1421-1433. DOI: 10.1524/Zpch.2013.0401 |
0.347 |
|
| 2013 |
Li HB, Page AJ, Irle S, Morokuma K. Temperature dependence of catalyst-free chirality-controlled single-walled carbon nanotube growth from organic templates Journal of Physical Chemistry Letters. 4: 3176-3180. DOI: 10.1021/Jz4015647 |
0.53 |
|
| 2013 |
Li HB, Page AJ, Irle S, Morokuma K. Revealing the dual role of hydrogen for growth inhibition and defect healing in polycyclic aromatic hydrocarbon formation: QM/MD simulations Journal of Physical Chemistry Letters. 4: 2323-2327. DOI: 10.1021/Jz400925F |
0.53 |
|
| 2013 |
Page AJ, Wang Y, Li HB, Irle S, Morokuma K. Nucleation of graphene precursors on transition metal surfaces: Insights from theoretical simulations Journal of Physical Chemistry C. 117: 14858-14864. DOI: 10.1021/Jp404326D |
0.545 |
|
| 2013 |
Chandrakumar KRS, Page AJ, Irle S, Morokuma K. Carbon coating precedes SWCNT nucleation on silicon nanoparticles: Insights from QM/MD simulations Journal of Physical Chemistry C. 117: 4238-4244. DOI: 10.1021/Jp3098999 |
0.519 |
|
| 2012 |
Page AJ, Isomoto T, Knaup JM, Irle S, Morokuma K. Effects of Molecular Dynamics Thermostats on Descriptions of Chemical Nonequilibrium. Journal of Chemical Theory and Computation. 8: 4019-4028. PMID 26605569 DOI: 10.1021/Ct3004639 |
0.521 |
|
| 2012 |
Maeda S, Morokuma K. Toward Predicting Full Catalytic Cycle Using Automatic Reaction Path Search Method: A Case Study on HCo(CO)3-Catalyzed Hydroformylation. Journal of Chemical Theory and Computation. 8: 380-5. PMID 26596590 DOI: 10.1021/Ct200829P |
0.356 |
|
| 2012 |
Addicoat MA, Page AJ, Brain ZE, Flack L, Morokuma K, Irle S. Optimization of a Genetic Algorithm for the Functionalization of Fullerenes. Journal of Chemical Theory and Computation. 8: 1841-51. PMID 26593675 DOI: 10.1021/Ct300190U |
0.696 |
|
| 2012 |
Maeda S, Abe E, Hatanaka M, Taketsugu T, Morokuma K. Exploring Potential Energy Surfaces of Large Systems with Artificial Force Induced Reaction Method in Combination with ONIOM and Microiteration. Journal of Chemical Theory and Computation. 8: 5058-63. PMID 26593196 DOI: 10.1021/Ct300633E |
0.367 |
|
| 2012 |
Xiao H, Maeda S, Morokuma K. Global ab Initio Potential Energy Surfaces for Low-Lying Doublet States of NO3. Journal of Chemical Theory and Computation. 8: 2600-5. PMID 26592105 DOI: 10.1021/Ct3004035 |
0.353 |
|
| 2012 |
Maeda S, Taketsugu T, Morokuma K. Automated Exploration of Photolytic Channels of HCOOH: Conformational Memory via Excited-State Roaming. The Journal of Physical Chemistry Letters. 3: 1900-7. PMID 26292011 DOI: 10.1021/Jz300728Q |
0.353 |
|
| 2012 |
Jakowski J, Irle S, Sumpter BG, Morokuma K. Modeling Charge Transfer in Fullerene Collisions via Real-Time Electron Dynamics. The Journal of Physical Chemistry Letters. 3: 1536-42. PMID 26285634 DOI: 10.1021/Jz3004377 |
0.515 |
|
| 2012 |
Ke Z, Abe S, Ueno T, Morokuma K. Catalytic mechanism in artificial metalloenzyme: QM/MM study of phenylacetylene polymerization by rhodium complex encapsulated in apo-Ferritin. Journal of the American Chemical Society. 134: 15418-29. PMID 22967436 DOI: 10.1021/Ja305453W |
0.577 |
|
| 2012 |
Li HB, Page AJ, Irle S, Morokuma K. Single-walled carbon nanotube growth from chiral carbon nanorings: prediction of chirality and diameter influence on growth rates. Journal of the American Chemical Society. 134: 15887-96. PMID 22928987 DOI: 10.1021/Ja305769V |
0.507 |
|
| 2012 |
Li HB, Page AJ, Wang Y, Irle S, Morokuma K. Sub-surface nucleation of graphene precursors near a Ni(111) step-edge. Chemical Communications (Cambridge, England). 48: 7937-9. PMID 22763640 DOI: 10.1039/C2Cc32995F |
0.503 |
|
| 2012 |
O'Halloran KP, Zhao C, Ando NS, Schultz AJ, Koetzle TF, Piccoli PM, Hedman B, Hodgson KO, Bobyr E, Kirk ML, Knottenbelt S, Depperman EC, Stein B, Anderson TM, Cao R, ... ... Morokuma K, et al. Revisiting the polyoxometalate-based late-transition-metal-oxo complexes: the "oxo wall" stands. Inorganic Chemistry. 51: 7025-31. PMID 22694272 DOI: 10.1021/Ic2008914 |
0.603 |
|
| 2012 |
Wang Y, Qian HJ, Morokuma K, Irle S. Coupled cluster and density functional theory calculations of atomic hydrogen chemisorption on pyrene and coronene as model systems for graphene hydrogenation. The Journal of Physical Chemistry. A. 116: 7154-60. PMID 22646976 DOI: 10.1021/Jp3023666 |
0.727 |
|
| 2012 |
Kim J, Page AJ, Irle S, Morokuma K. Dynamics of local chirality during SWCNT growth: armchair versus zigzag nanotubes. Journal of the American Chemical Society. 134: 9311-9. PMID 22571240 DOI: 10.1021/Ja301299T |
0.587 |
|
| 2012 |
Ananikov VP, Orlov NV, Zalesskiy SS, Beletskaya IP, Khrustalev VN, Morokuma K, Musaev DG. Catalytic adaptive recognition of thiol (SH) and selenol (SeH) groups toward synthesis of functionalized vinyl monomers. Journal of the American Chemical Society. 134: 6637-49. PMID 22475174 DOI: 10.1021/Ja210596W |
0.61 |
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| 2012 |
Li HB, Page AJ, Irle S, Morokuma K. Theoretical insights into chirality-controlled SWCNT growth from a cycloparaphenylene template. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 13: 1479-85. PMID 22392905 DOI: 10.1002/Cphc.201200055 |
0.556 |
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| 2012 |
Grubb MP, Warter ML, Xiao H, Maeda S, Morokuma K, North SW. No straight path: roaming in both ground- and excited-state photolytic channels of NO3 → NO + O2. Science (New York, N.Y.). 335: 1075-8. PMID 22383843 DOI: 10.1126/Science.1216911 |
0.357 |
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| 2012 |
Liu F, Morokuma K. Computational study on the working mechanism of a stilbene light-driven molecular rotary motor: sloped minimal energy path and unidirectional nonadiabatic photoisomerization. Journal of the American Chemical Society. 134: 4864-76. PMID 22329590 DOI: 10.1021/Ja211441N |
0.33 |
|
| 2012 |
Pang J, Li X, Morokuma K, Scrutton NS, Sutcliffe MJ. Large-scale domain conformational change is coupled to the activation of the Co-C bond in the B12-dependent enzyme ornithine 4,5-aminomutase: a computational study. Journal of the American Chemical Society. 134: 2367-77. PMID 22239442 DOI: 10.1021/Ja210417K |
0.332 |
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| 2012 |
Jakowski J, Irle S, Morokuma K. Time-dependent quantum dynamical simulations of C2 condensation under extreme conditions. Physical Chemistry Chemical Physics : Pccp. 14: 6273-9. PMID 22146832 DOI: 10.1039/C1Cp22035G |
0.541 |
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| 2012 |
Matsuda Y, Hoki K, Maeda S, Hanaue K, Ohta K, Morokuma K, Mikami N, Fujii A. Experimental and theoretical investigations of isomerization reactions of ionized acetone and its dimer. Physical Chemistry Chemical Physics : Pccp. 14: 712-9. PMID 22089861 DOI: 10.1039/C1Cp22953B |
0.395 |
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| 2012 |
Jakowski J, Irle S, Sumpter BG, Morokuma K. Modeling charge transfer in fullerene collisions via real-time electron dynamics Journal of Physical Chemistry Letters. 3: 1536-1542. DOI: 10.1021/jz3004377 |
0.422 |
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| 2012 |
Page AJ, Isomoto T, Knaup JM, Irle S, Morokuma K. Effects of molecular dynamics thermostats on descriptions of chemical nonequilibrium Journal of Chemical Theory and Computation. 8: 4019-4028. DOI: 10.1021/ct3004639 |
0.43 |
|
| 2012 |
Addicoat MA, Page AJ, Brain ZE, Flack L, Morokuma K, Irle S. Optimization of a genetic algorithm for the functionalization of fullerenes Journal of Chemical Theory and Computation. 8: 1841-1851. DOI: 10.1021/ct300190u |
0.599 |
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| 2012 |
Krstic PS, Allain JP, Allouche A, Jakowski J, Dadras J, Taylor CN, Yang Z, Morokuma K, Maeda S. Dynamics of deuterium retention and sputtering of Li-C-O surfaces Fusion Engineering and Design. 87: 1732-1736. DOI: 10.1016/J.Fusengdes.2011.07.009 |
0.341 |
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| 2012 |
Nishimoto Y, Wang Z, Morokuma K, Irle S. Molecular and electronic structures of endohedral fullerenes, Sc 2C 2@C 3v-C 82 and Sc 2@C 3v-C 82: Benchmark for SCC-DFTB and proposal of new inner cluster structures Physica Status Solidi (B) Basic Research. 249: 324-334. DOI: 10.1002/Pssb.201100767 |
0.742 |
|
| 2012 |
Li H, Page AJ, Irle S, Morokuma K. Cover Picture: Theoretical Insights into Chirality-Controlled SWCNT Growth from a Cycloparaphenylene Template (ChemPhysChem 6/2012) Chemphyschem. 13: 1365-1365. DOI: 10.1002/Cphc.201290024 |
0.475 |
|
| 2011 |
Maeda S, Morokuma K. Finding Reaction Pathways of Type A + B → X: Toward Systematic Prediction of Reaction Mechanisms. Journal of Chemical Theory and Computation. 7: 2335-2345. PMID 26606607 DOI: 10.1021/Ct200290M |
0.352 |
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| 2011 |
Qian HJ, van Duin AC, Morokuma K, Irle S. Reactive Molecular Dynamics Simulation of Fullerene Combustion Synthesis: ReaxFF vs DFTB Potentials. Journal of Chemical Theory and Computation. 7: 2040-2048. PMID 26606475 DOI: 10.1021/Ct200197V |
0.703 |
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| 2011 |
Li X, Chung LW, Morokuma K. Photodynamics of All-trans Retinal Protonated Schiff Base in Bacteriorhodopsin and Methanol Solution. Journal of Chemical Theory and Computation. 7: 2694-2698. PMID 26605462 DOI: 10.1021/Ct200549Z |
0.316 |
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| 2011 |
Kawatsu T, Lundberg M, Morokuma K. Protein Free Energy Corrections in ONIOM QM:MM Modeling: A Case Study for Isopenicillin N Synthase (IPNS). Journal of Chemical Theory and Computation. 7: 390-401. PMID 26596161 DOI: 10.1021/Ct1005592 |
0.378 |
|
| 2011 |
Maeda S, Saito R, Morokuma K. Finding Minimum Structures on the Seam of Crossing in Reactions of Type A + B → X: Exploration of Nonadiabatic Ignition Pathways of Unsaturated Hydrocarbons. The Journal of Physical Chemistry Letters. 2: 852-7. PMID 26295618 DOI: 10.1021/Jz200262M |
0.326 |
|
| 2011 |
Kim J, Irle S, Morokuma K. Determination of local chirality in irregular single-walled carbon nanotubes based on individual hexagons. Physical Review Letters. 107: 175505. PMID 22107537 DOI: 10.1103/Physrevlett.107.175505 |
0.584 |
|
| 2011 |
Wang Y, Page AJ, Nishimoto Y, Qian HJ, Morokuma K, Irle S. Template effect in the competition between Haeckelite and graphene growth on Ni(111): quantum chemical molecular dynamics simulations. Journal of the American Chemical Society. 133: 18837-42. PMID 21967405 DOI: 10.1021/Ja2064654 |
0.788 |
|
| 2011 |
Zhang W, Tang Y, Lei M, Morokuma K, Musaev DG. Ditantalum dinitrogen complex: reaction of H2 molecule with "end-on-bridged" [Ta(IV)]2(μ-η(1):η(1)-N2) and Bis(μ-nitrido) [Ta(V)]2(μ-N)2 complexes. Inorganic Chemistry. 50: 9481-90. PMID 21894917 DOI: 10.1021/Ic201159Z |
0.359 |
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| 2011 |
Hirao H, Morokuma K. ONIOM(DFT:MM) study of 2-hydroxyethylphosphonate dioxygenase: what determines the destinies of different substrates? Journal of the American Chemical Society. 133: 14550-3. PMID 21875082 DOI: 10.1021/Ja206222F |
0.342 |
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| 2011 |
Abdel-Azeim S, Li X, Chung LW, Morokuma K. Zinc-homocysteine binding in cobalamin-dependent methionine synthase and its role in the substrate activation: DFT, ONIOM, and QM/MM molecular dynamics studies. Journal of Computational Chemistry. 32: 3154-67. PMID 21837727 DOI: 10.1002/Jcc.21895 |
0.372 |
|
| 2011 |
Page AJ, Chandrakumar KR, Irle S, Morokuma K. Thermal annealing of SiC nanoparticles induces SWNT nucleation: evidence for a catalyst-independent VSS mechanism. Physical Chemistry Chemical Physics : Pccp. 13: 15673-80. PMID 21789319 DOI: 10.1039/C1Cp21236B |
0.502 |
|
| 2011 |
Ke Z, Abe S, Ueno T, Morokuma K. Rh-catalyzed polymerization of phenylacetylene: theoretical studies of the reaction mechanism, regioselectivity, and stereoregularity. Journal of the American Chemical Society. 133: 7926-41. PMID 21534529 DOI: 10.1021/Ja2012565 |
0.619 |
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| 2011 |
Nakamura A, Munakata K, Ito S, Kochi T, Chung LW, Morokuma K, Nozaki K. Pd-catalyzed copolymerization of methyl acrylate with carbon monoxide: structures, properties and mechanistic aspects toward ligand design. Journal of the American Chemical Society. 133: 6761-79. PMID 21480592 DOI: 10.1021/Ja2003268 |
0.59 |
|
| 2011 |
Sekharan S, Morokuma K. QM/MM study of the structure, energy storage, and origin of the bathochromic shift in vertebrate and invertebrate bathorhodopsins. Journal of the American Chemical Society. 133: 4734-7. PMID 21391708 DOI: 10.1021/Ja200322W |
0.323 |
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| 2011 |
Maeda S, Komagawa S, Uchiyama M, Morokuma K. Finding reaction pathways for multicomponent reactions: the Passerini reaction is a four-component reaction. Angewandte Chemie (International Ed. in English). 50: 644-9. PMID 21226143 DOI: 10.1002/Anie.201005336 |
0.491 |
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| 2011 |
Page AJ, Chandrakumar KR, Irle S, Morokuma K. SWNT nucleation from carbon-coated SiO2 nanoparticles via a vapor-solid-solid mechanism. Journal of the American Chemical Society. 133: 621-8. PMID 21142071 DOI: 10.1021/Ja109018H |
0.525 |
|
| 2011 |
Knaup JM, Morokuma K, Irle S. A simulation of possible carbon nanotubes slitting in a CMOS compatible way Materials Express. 1: 343-349. DOI: 10.1166/Mex.2011.1034 |
0.482 |
|
| 2011 |
Okamoto Y, Kawamura F, Ohta Y, Page AJ, Irle S, Morokuma K. Self-consistent-charge density-functional tight-binding/MD simulation of transition metal catalyst particle melting and carbide formation Journal of Computational and Theoretical Nanoscience. 8: 1755-1763. DOI: 10.1166/Jctn.2011.1879 |
0.507 |
|
| 2011 |
Kim J, Irle S, Morokuma K. Determination of local chirality in irregular single-walled carbon nanotubes based on individual iexagons Physical Review Letters. 107. DOI: 10.1103/PhysRevLett.107.175505 |
0.417 |
|
| 2011 |
Tanaka R, Yamashita M, Chung LW, Morokuma K, Nozaki K. Mechanistic studies on the reversible hydrogenation of carbon dioxide catalyzed by an Ir-PNP complex Organometallics. 30: 6742-6750. DOI: 10.1021/Om2010172 |
0.334 |
|
| 2011 |
Xiao H, Maeda S, Morokuma K. Excited-state roaming dynamics in photolysis of a nitrate radical Journal of Physical Chemistry Letters. 2: 934-938. DOI: 10.1021/Jz2003364 |
0.335 |
|
| 2011 |
Saha B, Irle S, Morokuma K. Hot giant fullerenes eject and capture C2 molecules: QM/MD simulations with constant density Journal of Physical Chemistry C. 115: 22707-22716. DOI: 10.1021/Jp203614E |
0.555 |
|
| 2011 |
Page AJ, Chandrakumar KRS, Irle S, Morokuma K. Do SiO2 and carbon-doped SiO2 nanoparticles melt? Insights from QM/MD simulations and ramifications regarding carbon nanotube growth Chemical Physics Letters. 508: 235-241. DOI: 10.1016/J.Cplett.2011.01.075 |
0.491 |
|
| 2011 |
Jakowski J, Irle S, Morokuma K. Quantum chemistry: Propagation of electronic structure on a GPU Gpu Computing Gems Emerald Edition. 59-73. DOI: 10.1016/B978-0-12-384988-5.00005-X |
0.431 |
|
| 2011 |
Ando K, Morokuma K. DFT and ONIOM study on the alkylation of the lithium enolate in solution: Microsolvation cluster models for CH2=CHOLi + CH3Cl + (THF)0-6 Theoretical Chemistry Accounts. 130: 323-331. DOI: 10.1007/S00214-011-0981-1 |
0.379 |
|
| 2010 |
Hirao H, Morokuma K. Ferric superoxide and ferric hydroxide are used in the catalytic mechanism of hydroxyethylphosphonate dioxygenase: a density functional theory investigation. Journal of the American Chemical Society. 132: 17901-9. PMID 21121666 DOI: 10.1021/Ja108174D |
0.373 |
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| 2010 |
Bera NC, Maeda S, Morokuma K, Viggiano AA. Theoretical proton affinity and fluoride affinity of nerve agent VX. The Journal of Physical Chemistry. A. 114: 13189-97. PMID 21117653 DOI: 10.1021/Jp107718W |
0.324 |
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| 2010 |
Page AJ, Yamane H, Ohta Y, Irle S, Morokuma K. QM/MD simulation of SWNT nucleation on transition-metal carbide nanoparticles. Journal of the American Chemical Society. 132: 15699-707. PMID 20961094 DOI: 10.1021/Ja106264Q |
0.523 |
|
| 2010 |
Nádasdi R, Zügner GL, Farkas M, Dóbé S, Maeda S, Morokuma K. Photochemistry of methyl ethyl ketone: quantum yields and S1/S0-diradical mechanism of photodissociation. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 11: 3883-95. PMID 20957713 DOI: 10.1002/Cphc.201000522 |
0.311 |
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| 2010 |
Page AJ, Ohta Y, Irle S, Morokuma K. Mechanisms of single-walled carbon nanotube nucleation, growth, and healing determined using QM/MD methods. Accounts of Chemical Research. 43: 1375-85. PMID 20954752 DOI: 10.1021/Ar100064G |
0.529 |
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| 2010 |
Chung LW, Li X, Sugimoto H, Shiro Y, Morokuma K. ONIOM study on a missing piece in our understanding of heme chemistry: bacterial tryptophan 2,3-dioxygenase with dual oxidants. Journal of the American Chemical Society. 132: 11993-2005. PMID 20698527 DOI: 10.1021/Ja103530V |
0.356 |
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| 2010 |
Maeda S, Morokuma K. Communications: A systematic method for locating transition structures of A+B-->X type reactions. The Journal of Chemical Physics. 132: 241102. PMID 20590171 DOI: 10.1063/1.3457903 |
0.311 |
|
| 2010 |
Saha B, Irle S, Morokuma K. Formation mechanism of polycyclic aromatic hydrocarbons in benzene combustion: Quantum chemical molecular dynamics simulations. The Journal of Chemical Physics. 132: 224303. PMID 20550393 DOI: 10.1063/1.3447895 |
0.552 |
|
| 2010 |
Kerkines IS, Morokuma K, Iordanova N, Viggiano AA. Experimental and theoretical study of the reaction of POCl(3) (-) with O(2). The Journal of Chemical Physics. 132: 044309. PMID 20113035 DOI: 10.1063/1.3299276 |
0.382 |
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| 2010 |
Liu CY, Wang X, Furuyama T, Yasuike S, Muranaka A, Morokuma K, Uchiyama M. Reaction mechanism for the LiCl-mediated directed zinc insertion: a computational and experimental study. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 1780-4. PMID 20066708 DOI: 10.1002/Chem.200902957 |
0.502 |
|
| 2010 |
Saha B, Shindo S, Irle S, Morokuma K. Quantum chemical molecular dynamics simulations of dynamic fullerene self-assembly in benzene combustion. Acs Nano. 4: 583. PMID 20000403 DOI: 10.1021/nn901665j |
0.429 |
|
| 2010 |
Li X, Chung LW, Mizuno H, Miyawaki A, Morokuma K. A theoretical study on the nature of on- and off-states of reversibly photoswitching fluorescent protein Dronpa: absorption, emission, protonation, and Raman. The Journal of Physical Chemistry. B. 114: 1114-26. PMID 19902912 DOI: 10.1021/Jp909947C |
0.317 |
|
| 2010 |
Maeda S, Ohno K, Morokuma K. Automated global mapping of minimal energy points on seams of crossing by the anharmonic downward distortion following method: a case study of H2CO. The Journal of Physical Chemistry. A. 113: 1704-10. PMID 19183041 DOI: 10.1021/Jp810898U |
0.315 |
|
| 2010 |
Jakowski J, Irle S, Morokuma K. Collision-induced fusion of two C60 fullerenes: Quantum chemical molecular dynamics simulations Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.125443 |
0.506 |
|
| 2010 |
Maeda S, Ohno K, Morokuma K. A theoretical study on the photodissociation of acetone: Insight into the slow intersystem crossing and exploration of nonadiabatic pathways to the ground state Journal of Physical Chemistry Letters. 1: 1841-1845. DOI: 10.1021/Jz100551Y |
0.311 |
|
| 2010 |
Hirao H, Morokuma K. What is the real nature of ferrous soybean lipoxygenase-1? a new two-conformation model based on combined ONIOM(DFT:MM) and multireference configuration interaction characterization Journal of Physical Chemistry Letters. 1: 901-906. DOI: 10.1021/Jz1001456 |
0.31 |
|
| 2010 |
Avramov PV, Minami S, Irle S, Chernozatonskii LA, Morokuma K. Atomic structure and energetic stability of complex chiral silicon nanowires Journal of Physical Chemistry C. 114: 14692-14696. DOI: 10.1021/Jp1016399 |
0.527 |
|
| 2010 |
Page AJ, Irle S, Morokuma K. Polyyne chain growth and ring collapse drives ni-catalyzed swnt growth: A QM/MD investigation Journal of Physical Chemistry C. 114: 8206-8211. DOI: 10.1021/Jp100790E |
0.531 |
|
| 2010 |
Lundberg M, Sasakura Y, Zheng G, Morokuma K. Case studies of ONIOM(DFT:DFTB) and ONIOM(DFT:DFTB:MM) for enzymes and enzyme mimics Journal of Chemical Theory and Computation. 6: 1413-1427. DOI: 10.1021/Ct100029P |
0.55 |
|
| 2010 |
Ananikov VP, Musaev DG, Morokuma K. Real size of ligands, reactants and catalysts: Studies of structure, reactivity and selectivity by ONIOM and other hybrid computational approaches Journal of Molecular Catalysis a: Chemical. 324: 104-119. DOI: 10.1016/J.Molcata.2010.03.015 |
0.464 |
|
| 2010 |
Page AJ, Minami S, Ohta Y, Irle S, Morokuma K. Comparison of single-walled carbon nanotube growth from Fe and Ni nanoparticles using quantum chemical molecular dynamics methods Carbon. 48: 3014-3026. DOI: 10.1016/J.Carbon.2010.04.001 |
0.53 |
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| 2009 |
Maeda S, Ohno K, Morokuma K. An Automated and Systematic Transition Structure Explorer in Large Flexible Molecular Systems Based on Combined Global Reaction Route Mapping and Microiteration Methods. Journal of Chemical Theory and Computation. 5: 2734-43. PMID 26631786 DOI: 10.1021/Ct9003383 |
0.367 |
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| 2009 |
Lundberg M, Kawatsu T, Vreven T, Frisch MJ, Morokuma K. Transition States in a Protein Environment - ONIOM QM:MM Modeling of Isopenicillin N Synthesis. Journal of Chemical Theory and Computation. 5: 222-34. PMID 26609836 DOI: 10.1021/Ct800457G |
0.339 |
|
| 2009 |
Hirao H, Morokuma K. Insights into the (superoxo)Fe(III)Fe(III) intermediate and reaction mechanism of myo-inositol oxygenase: DFT and ONIOM(DFT:MM) study. Journal of the American Chemical Society. 131: 17206-14. PMID 19929019 DOI: 10.1021/Ja905296W |
0.348 |
|
| 2009 |
Ohta Y, Okamoto Y, Page AJ, Irle S, Morokuma K. Quantum chemical molecular dynamics simulation of single-walled carbon nanotube cap nucleation on an iron particle. Acs Nano. 3: 3413-20. PMID 19827761 DOI: 10.1021/Nn900784F |
0.54 |
|
| 2009 |
Noda S, Nakamura A, Kochi T, Chung LW, Morokuma K, Nozaki K. Mechanistic studies on the formation of linear polyethylene chain catalyzed by palladium phosphine-sulfonate complexes: experiment and theoretical studies. Journal of the American Chemical Society. 131: 14088-100. PMID 19746977 DOI: 10.1021/Ja9047398 |
0.347 |
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| 2009 |
Saha B, Shindo S, Irle S, Morokuma K. Quantum chemical molecular dynamics simulations of dynamic fullerene self-assembly in benzene combustion. Acs Nano. 3: 2241-57. PMID 19702322 DOI: 10.1021/Nn900494S |
0.57 |
|
| 2009 |
Osuna S, Morera J, Cases M, Morokuma K, Solà M. Diels-Alder reaction between cyclopentadiene and C60: an analysis of the performance of the ONIOM method for the study of chemical reactivity in fullerenes and nanotubes. The Journal of Physical Chemistry. A. 113: 9721-6. PMID 19663407 DOI: 10.1021/Jp904294Y |
0.336 |
|
| 2009 |
Zhang P, Maeda S, Morokuma K, Braams BJ. Photochemical reactions of the low-lying excited states of formaldehyde: T1/S0 intersystem crossings, characteristics of the S1 and T1 potential energy surfaces, and a global T1 potential energy surface. The Journal of Chemical Physics. 130: 114304. PMID 19317536 DOI: 10.1063/1.3085952 |
0.4 |
|
| 2009 |
Li X, Chung LW, Paneth P, Morokuma K. DFT and ONIOM(DFT:MM) studies on Co-C bond cleavage and hydrogen transfer in B 12-dependent methylmalonyl-coa mutase. stepwise or Concerted Mechanism? Journal of the American Chemical Society. 131: 5115-5125. PMID 19309090 DOI: 10.1021/Ja807677Z |
0.332 |
|
| 2009 |
Kuznetsov AE, Geletii YV, Hill CL, Morokuma K, Musaev DG. Mechanism of the divanadium-substituted polyoxotungstate [gamma-1,2-H2SiV2W10O40]4- catalyzed olefin epoxidation by H2O2: a computational study. Inorganic Chemistry. 48: 1871-8. PMID 19235950 DOI: 10.1021/Ic801372J |
0.309 |
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| 2009 |
Wang Z, Kerkines IS, Morokuma K, Zhang P. Analytical potential energy surfaces for N(3) low-lying doublet states. The Journal of Chemical Physics. 130: 044313. PMID 19191391 DOI: 10.1063/1.3068742 |
0.461 |
|
| 2009 |
Ohta Y, Okamoto Y, Irle S, Morokuma K. Single-walled carbon nanotube growth from a cap fragment on an iron nanoparticle: Density-functional tight-binding molecular dynamics simulations Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.195415 |
0.547 |
|
| 2009 |
Kerkines IS, Wang Z, Zhang P, Morokuma K. Structures and energies of low-lying doublet excited states of N3 from accurate configuration interaction calculations Molecular Physics. 107: 1017-1025. DOI: 10.1080/00268970802712530 |
0.457 |
|
| 2009 |
Page AJ, Ohta Y, Okamoto Y, Irle S, Morokuma K. Defect healing during single-walled carbon nanotube growth: A density-functional tight-binding molecular dynamics investigation Journal of Physical Chemistry C. 113: 20198-20207. DOI: 10.1021/Jp9053549 |
0.524 |
|
| 2009 |
Avramov PV, Fedorov DG, Irle S, Kuzubov AA, Morokuma K. Strong electron correlations determine energetic stability and electronic properties of Er-doped Goldberg-type silicon quantum dots Journal of Physical Chemistry C. 113: 15964-15968. DOI: 10.1021/Jp904996E |
0.52 |
|
| 2009 |
Quiñonero D, Musaev DG, Morokuma K. Computational insights to the mechanism of alkene epoxidation by manganese-based catalysts in the presence of bicarbonate Journal of Molecular Structure: Theochem. 903: 115-122. DOI: 10.1016/J.Theochem.2008.09.043 |
0.374 |
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| 2009 |
Tamasi G, Cini R, Musaev DG, Morokuma K. An experimental and density functional study of the Sb-C bond activation and organo-Rh bond formation from the spontaneous decay of [RhCl3(SbPh3)3] Polyhedron. 28: 3675-3684. DOI: 10.1016/J.Poly.2009.07.062 |
0.396 |
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| 2009 |
Ito A, Wang Y, Irle S, Morokuma K, Nakamura H. Molecular dynamics simulation of hydrogen atom sputtering on the surface of graphite with defect and edge Journal of Nuclear Materials. 390: 183-187. DOI: 10.1016/J.Jnucmat.2009.01.163 |
0.564 |
|
| 2009 |
Ohta Y, Okamoto Y, Irle S, Morokuma K. Density-functional tight-binding molecular dynamics simulations of SWCNT growth by surface carbon diffusion on an iron cluster Carbon. 47: 1270-1275. DOI: 10.1016/J.Carbon.2009.01.003 |
0.511 |
|
| 2009 |
Irle S, Ohta Y, Okamoto Y, Page AJ, Wang Y, Morokuma K. Milestones in molecular dynamics simulations of single-walled carbon nanotube formation: A brief critical review Nano Research. 2: 755-767. DOI: 10.1007/S12274-009-9078-8 |
0.544 |
|
| 2009 |
Zheng G, Lundberg M, Jakowski J, Vreven T, Frisch MJ, Morokuma K. Implementation and benchmark tests of the DFTB method and its application in the ONIOM method International Journal of Quantum Chemistry. 109: 1841-1854. DOI: 10.1002/Qua.22002 |
0.541 |
|
| 2008 |
Altun A, Yokoyama S, Morokuma K. Mechanism of spectral tuning going from retinal in vacuo to bovine rhodopsin and its mutants: multireference ab initio quantum mechanics/molecular mechanics studies. The Journal of Physical Chemistry. B. 112: 16883-90. PMID 19367945 DOI: 10.1021/Jp807172H |
0.323 |
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| 2008 |
Ohta Y, Okamoto Y, Irle S, Morokuma K. Rapid growth of a single-walled carbon nanotube on an iron cluster: density-functional tight-binding molecular dynamics simulations. Acs Nano. 2: 1437-44. PMID 19206312 DOI: 10.1021/Nn8001906 |
0.542 |
|
| 2008 |
Shepler BC, Epifanovsky E, Zhang P, Bowman JM, Krylov AI, Morokuma K. Photodissociation dynamics of formaldehyde initiated at the T1/S0 minimum energy crossing configurations. The Journal of Physical Chemistry. A. 112: 13267-70. PMID 19053567 DOI: 10.1021/Jp808410P |
0.387 |
|
| 2008 |
Kerkines IS, Wang Z, Zhang P, Morokuma K. Photodissociation of ClN(3) at 157 nm: Theory suggests a pathway leading to cyclic N(3). The Journal of Chemical Physics. 129: 171101. PMID 19045323 DOI: 10.1063/1.3001918 |
0.437 |
|
| 2008 |
Lung WC, Hayashi S, Lundberg M, Nakatsu T, Kato H, Morokuma K. Mechanism of efficient firefly bioluminescence via adiabatic transition state and seam of sloped conical intersection Journal of the American Chemical Society. 130: 12880-12881. PMID 18767834 DOI: 10.1021/Ja8052464 |
0.356 |
|
| 2008 |
Lung WC, Li X, Sugimoto H, Shiro Y, Morokuma K. Density functional theory study on a missing piece in understanding of heme chemistry: The reaction mechanism for indoleamine 2,3-dioxygenase and tryptophan 2,3-dioxygenase Journal of the American Chemical Society. 130: 12299-12309. PMID 18712870 DOI: 10.1021/Ja803107W |
0.383 |
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| 2008 |
Kazachkin D, Nishimura Y, Irle S, Morokuma K, Vidic RD, Borguet E. Interaction of acetone with single wall carbon nanotubes at cryogenic temperatures: a combined temperature programmed desorption and theoretical study. Langmuir : the Acs Journal of Surfaces and Colloids. 24: 7848-56. PMID 18613702 DOI: 10.1021/La800030Y |
0.646 |
|
| 2008 |
Altun A, Yokoyama S, Morokuma K. Spectral tuning in visual pigments: an ONIOM(QM:MM) study on bovine rhodopsin and its mutants. The Journal of Physical Chemistry. B. 112: 6814-27. PMID 18473437 DOI: 10.1021/Jp709730B |
0.327 |
|
| 2008 |
Lundberg M, Siegbahn PEM, Morokuma K. The mechanism for isopenicillin N synthase from density-functional modeling highlights the similarities with other enzymes in the 2-his-1-carboxylate family Biochemistry. 47: 1031-1042. PMID 18163649 DOI: 10.1021/Bi701577Q |
0.337 |
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| 2008 |
Uchiyama M, Kobayashi Y, Furuyama T, Nakamura S, Kajihara Y, Miyoshi T, Sakamoto T, Kondo Y, Morokuma K. Generation and suppression of 3-/4-functionalized benzynes using zinc ate base (TMP-Zn-ate): new approaches to multisubstituted benzenes. Journal of the American Chemical Society. 130: 472-80. PMID 18092772 DOI: 10.1021/ja071268u |
0.474 |
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| 2008 |
Kawatsu T, Lundberg M, Morokuma K. 3P-035 Free energy reaction diagram for isopenicillin N synthase based on the ONIOM (QM: MM) method(The 46th Annual Meeting of the Biophysical Society of Japan) Seibutsu Butsuri. 48. DOI: 10.2142/Biophys.48.S133_1 |
0.301 |
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| 2008 |
Ohta Y, Okamoto Y, Irle S, Morokuma K. Temperature Dependence of Iron-Catalyzed Continued Single-Walled Carbon Nanotube Growth Rates: Density Functional Tight-Binding Molecular Dynamics Simulations The Journal of Physical Chemistry C. 113: 159-169. DOI: 10.1021/Jp808493F |
0.524 |
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| 2008 |
Wang Z, Irle S, Zheng G, Morokuma K. Analysis of the Relationship between Reaction Energies of Electrophilic SWNT Additions and Sidewall Curvature: Chiral Nanotubes The Journal of Physical Chemistry C. 112: 12697-12705. DOI: 10.1021/Jp802964C |
0.712 |
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| 2008 |
Anderson TM, Cao R, Slonkina E, Hedman B, Hodgson KO, Hardcastle KI, Neiwert WA, Wu S, Kirk ML, Knottenbelt S, Depperman EC, Keita B, Nadjo L, Musaev DG, Morokuma K, et al. A palladium-oxo complex. Stabilization of this proposed catalytic intermediate by an encapsulating polytungstate ligand (Journal of the American Chemical Society (2005) 127, (11948-11949)) Journal of the American Chemical Society. 130: 2877. DOI: 10.1021/Ja711078V |
0.552 |
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| 2008 |
Cao R, Han JW, Anderson TM, Hillesheim DA, Hardcastle KI, Slonkina E, Hedman B, Hodgson KO, Kirk ML, Musaev DG, Morokuma K, Geletii YV, Hill CL. Late transition metal-oxo compounds and open-framework materials that catalyze aerobic oxidations Advances in Inorganic Chemistry. 60: 245-272. DOI: 10.1002/Chin.200952223 |
0.577 |
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| 2007 |
Zheng G, Witek HA, Bobadova-Parvanova P, Irle S, Musaev DG, Prabhakar R, Morokuma K, Lundberg M, Elstner M, Köhler C, Frauenheim T. Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni. Journal of Chemical Theory and Computation. 3: 1349-67. PMID 26633208 DOI: 10.1021/Ct600312F |
0.767 |
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| 2007 |
Uchiyama M, Nakamura S, Furuyama T, Nakamura E, Morokuma K. Reaction pathway of conjugate addition of lithium organozincates to s-trans-enones. Journal of the American Chemical Society. 129: 13360-1. PMID 17941634 DOI: 10.1021/Ja070123K |
0.626 |
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| 2007 |
Cao R, Anderson TM, Piccoli PM, Schultz AJ, Koetzle TF, Geletii YV, Slonkina E, Hedman B, Hodgson KO, Hardcastle KI, Fang X, Kirk ML, Knottenbelt S, Kögerler P, Musaev DG, ... Morokuma K, et al. Terminal gold-oxo complexes. Journal of the American Chemical Society. 129: 11118-33. PMID 17711276 DOI: 10.1021/Ja072456N |
0.623 |
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| 2007 |
Witek HA, Köhler C, Frauenheim T, Morokuma K, Elstner M. Relativistic parametrization of the self-consistent-charge density-functional tight-binding method. 1. Atomic wave functions and energies. The Journal of Physical Chemistry. A. 111: 5712-9. PMID 17567112 DOI: 10.1021/Jp070786O |
0.623 |
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| 2007 |
She C, Guo J, Irle S, Morokuma K, Mohler DL, Zabri H, Odobel F, Youm KT, Liu F, Hupp JT, Lian T. Comparison of interfacial electron transfer through carboxylate and phosphonate anchoring groups. The Journal of Physical Chemistry. A. 111: 6832-42. PMID 17518452 DOI: 10.1021/Jp0709003 |
0.462 |
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| 2007 |
Zheng G, Wang Z, Irle S, Morokuma K. Quantum chemical molecular dynamics study of "shrinking" of hot giant fullerenes. Journal of Nanoscience and Nanotechnology. 7: 1662-9. PMID 17450940 DOI: 10.1166/Jnn.2007.451 |
0.68 |
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| 2007 |
Musaev DG, Bobadova-Parvanova P, Morokuma K. Why [(eta5-C5Me(n)H5-n)2Ti]2(micro2,eta2,eta2-N2) can not add a H2 molecule to the side-on-coordinated N2 while its Zr and Hf analogues can? insights from computational studies. Inorganic Chemistry. 46: 2709-15. PMID 17341066 DOI: 10.1021/Ic062405B |
0.358 |
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| 2007 |
Uchiyama M, Matsumoto Y, Usui S, Hashimoto Y, Morokuma K. Origin of chemoselectivity of TMP zincate bases and differences between TMP zincate and alkyl lithium reagents: a DFT study on model systems. Angewandte Chemie (International Ed. in English). 46: 926-9. PMID 17167804 DOI: 10.1002/Anie.200602664 |
0.468 |
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| 2007 |
Khoroshun DV, Musaev DG, Morokuma K. Electronic reorganization: origin of sigma trans promotion effect. Journal of Computational Chemistry. 28: 423-41. PMID 17143866 DOI: 10.1002/Jcc.20551 |
0.799 |
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| 2007 |
Uchiyama M, Matsumoto Y, Nobuto D, Furuyama T, Yamaguchi K, Morokuma K. Structure and reaction pathway of TMP-Zincate: amido base or alkyl base? Journal of the American Chemical Society. 128: 8748-50. PMID 16819866 DOI: 10.1021/Ja060489H |
0.532 |
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| 2007 |
Fukuzawa K, Matsushita T, Morokuma K. Ab initio potential energy surfaces of the ion-molecule reaction: C2H2 + O+. The Journal of Chemical Physics. 121: 3117-29. PMID 15291622 DOI: 10.1063/1.1769360 |
0.376 |
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| 2007 |
Morokuma K. Theoretical Studies of Chemical Reactions—A Fascinating World of Chemistry from Gas-Phase Elementary Reactions through Nanostructure Formation and Homogeneous Catalysis to Reactions of Metalloenzymes Bulletin of the Chemical Society of Japan. 80: 2247-2261. DOI: 10.1246/Bcsj.80.2247 |
0.393 |
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| 2007 |
IRLE S, ZHENG G, WANG Z, MOROKUMA K. THEORY–EXPERIMENT RELATIONSHIP OF THE "SHRINKING HOT GIANT" ROAD OF DYNAMIC FULLERENE SELF-ASSEMBLY IN HOT CARBON VAPOR Nano. 2: 21-30. DOI: 10.1142/S1793292007000362 |
0.693 |
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| 2007 |
Tashiro M, Morokuma K. R-matrix calculation of integral and differential cross sections for low-energy electron-impact excitations of theN2molecule Physical Review A. 75. DOI: 10.1103/Physreva.75.012720 |
0.304 |
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| 2007 |
Nowroozi-Isfahani T, Musaev DG, Morokuma K, Gagné MR. Density functional study of platinum(II)-mediated bicyclization of 1,6-dienylphenols Organometallics. 26: 2540-2549. DOI: 10.1021/Om060632F |
0.802 |
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| 2007 |
Wang Z, Irle S, Zheng G, Kusunoki M, Morokuma K. Carbon Nanotubes Grow on the C Face of SiC (0001̄) during Sublimation Decomposition: Quantum Chemical Molecular Dynamics Simulations The Journal of Physical Chemistry C. 111: 12960-12972. DOI: 10.1021/Jp072208D |
0.671 |
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| 2007 |
Quiñonero D, Morokuma K, Geletii YV, Hill CL, Musaev DG. A density functional study of geometry and electronic structures of [(SiO4)(MIII)2(OH)2W10O32]4-, M = Mo, Ru and Rh Journal of Molecular Catalysis a: Chemical. 262: 227-235. DOI: 10.1016/J.Molcata.2006.08.034 |
0.337 |
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| 2007 |
Quinto-Hernandez A, Lee YY, Huang TP, Pan WC, Lin JJM, Bobadova-Parvanova P, Morokuma K, Samartzis PC, Wodtke AM. Dissociative photoionization of ClN3 using high-resolution synchrotron radiation: The N-Cl bond energy in ClN3 International Journal of Mass Spectrometry. 265: 261-266. DOI: 10.1016/J.Ijms.2007.02.028 |
0.353 |
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| 2007 |
Witek HA, Trzaskowski B, Małolepsza E, Morokuma K, Adamowicz L. Computational study of molecular properties of aggregates of C60 and (16,0) zigzag nanotube Chemical Physics Letters. 446: 87-91. DOI: 10.1016/J.Cplett.2007.08.051 |
0.631 |
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| 2007 |
Ananikov VP, Musaev DG, Morokuma K. Critical Effect of Phosphane Ligands on the Mechanism of Carbon–Carbon Bond Formation Involving Palladium(II) Complexes: A Theoretical Investigation of Reductive Elimination from Square‐Planar and T‐Shaped Species European Journal of Inorganic Chemistry. 2007: 5390-5399. DOI: 10.1002/Ejic.200700850 |
0.54 |
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| 2006 |
Mori S, Vreven T, Morokuma K. Transition states of binap-rhodium(I)-catalyzed asymmetric hydrogenation: theoretical studies on the origin of the enantioselectivity. Chemistry, An Asian Journal. 1: 391-403. PMID 17441076 DOI: 10.1002/Asia.200600014 |
0.528 |
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| 2006 |
Witek HA, Irle S, Zheng G, de Jong WA, Morokuma K. Modeling carbon nanostructures with the self-consistent charge density-functional tight-binding method: vibrational spectra and electronic structure of C(28), C(60), and C(70). The Journal of Chemical Physics. 125: 214706. PMID 17166039 DOI: 10.1063/1.2370877 |
0.774 |
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| 2006 |
Zheng G, Wang Z, Irle S, Morokuma K. Origin of the linear relationship between CH2/NH/O-SWNT reaction energies and sidewall curvature: armchair nanotubes. Journal of the American Chemical Society. 128: 15117-26. PMID 17117863 DOI: 10.1021/Ja061306U |
0.702 |
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| 2006 |
Irle S, Wang Z, Zheng G, Morokuma K, Kusunoki M. Theory and experiment agree: single-walled carbon nanotube caps grow catalyst-free with chirality preference on a SiC surface. The Journal of Chemical Physics. 125: 44702. PMID 16942169 DOI: 10.1063/1.2212402 |
0.669 |
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| 2006 |
Bobadova-Parvanova P, Wang Q, Quinonero-Santiago D, Morokuma K, Musaev DG. Does dinitrogen hydrogenation follow different mechanisms for [(eta5-C5Me4H)2Zr]2(mu2,eta2,eta2-N2) and {[PhP(CH2SiMe2NSiMe2CH2)PPh]Zr}2(mu2,eta2,eta2-N2) complexes? A computational study. Journal of the American Chemical Society. 128: 11391-403. PMID 16939262 DOI: 10.1021/Ja057937Q |
0.327 |
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| 2006 |
Botar B, Geletii YV, Kögerler P, Musaev DG, Morokuma K, Weinstock IA, Hill CL. The true nature of the Di-iron(III) gamma-Keggin structure in water: catalytic aerobic oxidation and chemistry of an unsymmetrical trimer. Journal of the American Chemical Society. 128: 11268-77. PMID 16925446 DOI: 10.1021/Ja063157L |
0.305 |
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| 2006 |
Irle S, Zheng G, Wang Z, Morokuma K. The C60 formation puzzle "solved": QM/MD simulations reveal the shrinking hot giant road of the dynamic fullerene self-assembly mechanism. The Journal of Physical Chemistry. B. 110: 14531-45. PMID 16869552 DOI: 10.1021/Jp061173Z |
0.69 |
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| 2006 |
Ji Y, Bobadova-Parvanova P, Larson C, Samartzis PC, Morokuma K, Lin JJ, Ching TT, Chaudhuri C, Lee SH, Wodtke AM. The heat of formation of chlorine-isocyanate and the relative stability of isoelectronic molecules: an experimental and theoretical study. The Journal of Chemical Physics. 124: 241106. PMID 16821966 DOI: 10.1063/1.2210934 |
0.375 |
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| 2006 |
Prabhakar R, Vreven T, Frisch MJ, Morokuma K, Musaev DG. Is the protein surrounding the active site critical for hydrogen peroxide reduction by selenoprotein glutathione peroxidase? An ONIOM study. The Journal of Physical Chemistry. B. 110: 13608-13. PMID 16821888 DOI: 10.1021/Jp0619181 |
0.358 |
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| 2006 |
Prabhakar R, Morokuma K, Musaev DG. A DFT study of the mechanism of Ni superoxide dismutase (NiSOD): role of the active site cysteine-6 residue in the oxidative half-reaction. Journal of Computational Chemistry. 27: 1438-45. PMID 16804959 DOI: 10.1002/Jcc.20455 |
0.34 |
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| 2006 |
Zheng G, Irle S, Morokuma K. Fe/C interactions during SWNT growth with C2 feedstock molecules: A quantum chemical molecular dynamics study. Journal of Nanoscience and Nanotechnology. 6: 1259-70. PMID 16792352 DOI: 10.1166/Jnn.2006.142 |
0.649 |
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| 2006 |
Nowroozi-Isfahani T, Musaev DG, Morokuma K, Rosenberg E. Computational studies of nucleophilic attack and protonation of electron-deficient benzoheterocycle triosmium clusters. Inorganic Chemistry. 45: 4963-73. PMID 16780317 DOI: 10.1021/Ic052012X |
0.791 |
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| 2006 |
Prabhakar R, Morokuma K, Musaev DG. Peroxynitrite reductase activity of selenoprotein glutathione peroxidase: a computational study. Biochemistry. 45: 6967-77. PMID 16734432 DOI: 10.1021/Bi060456E |
0.311 |
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| 2006 |
Zhang J, Zhang P, Chen Y, Yuan K, Harich SA, Wang X, Wang Z, Yang X, Morokuma K, Wodtke AM. An experimental and theoretical study of ring closing dynamics in HN 3 Physical Chemistry Chemical Physics. 8: 1690-1696. PMID 16633653 DOI: 10.1039/B600599C |
0.392 |
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| 2006 |
Midey AJ, Fernandez AI, Viggiano AA, Zhang P, Morokuma K. Ion chemistry of NOO+. The Journal of Chemical Physics. 124: 114313. PMID 16555894 DOI: 10.1063/1.2177257 |
0.407 |
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| 2006 |
Wang Y, Zheng G, Morokuma K, Geletii YV, Hill CL, Musaev DG. Density functional study of the roles of chemical composition of di-transition-metal-substituted gamma-Keggin polyoxometalate anions. The Journal of Physical Chemistry. B. 110: 5230-7. PMID 16539452 DOI: 10.1021/Jp0571978 |
0.56 |
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| 2006 |
Midey AJ, Viggiano AA, Zhang P, Irle S, Morokuma K. A study of the reaction of N+ with O2: experimental quantification of NO+(a 3Sigma+) production (298-500 K) and computational study of the overall reaction pathways. The Journal of Physical Chemistry. A. 110: 3080-6. PMID 16509629 DOI: 10.1021/Jp054376G |
0.563 |
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| 2006 |
Quiñonero D, Wang Y, Morokuma K, Khavrutskii LA, Botar B, Geletii YV, Hill CL, Musaev DG. The role of the central atom in structure and reactivity of polyoxometalates with adjacent d-electron metal sites. computational and experimental studies of gamma-[(Xn+O4)RuIII2(OH)2(MFM)10O32](8-n)-) for MFM = Mo and W, and X = AlIII, SiIV, PV, and SVI. The Journal of Physical Chemistry. B. 110: 170-3. PMID 16471516 DOI: 10.1021/Jp054728J |
0.312 |
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| 2006 |
Kwiecien RA, Khavrutskii IV, Musaev DG, Morokuma K, Banerjee R, Paneth P. Computational insights into the mechanism of radical generation in B12-dependent methylmalonyl-CoA mutase. Journal of the American Chemical Society. 128: 1287-92. PMID 16433547 DOI: 10.1021/Ja056333J |
0.736 |
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| 2006 |
Yoshikai N, Yamanaka M, Ojima I, Morokuma K, Nakamura E. Bimetallic synergism in alkyne silylformylation catalyzed by a cobalt - Rhodium mixed-metal cluster Organometallics. 25: 3867-3875. DOI: 10.1021/Om060478X |
0.488 |
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| 2006 |
Musaev DG, Nowroozi-Isfahani T, Morokuma K, Abedin J, Rosenberg E, Hardcastle KI. Experimental and computational studies of nucleophilic attack, tautomerization, and hydride migration in benzoheterocycle triosmium clusters Organometallics. 25: 203-213. DOI: 10.1021/Om050719L |
0.779 |
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| 2006 |
Casadesús R, Vendrell O, Moreno M, Lluch JM, Morokuma K. On the intramolecular proton transfer of 3-hydroxyflavone in the first singlet excited state: A theoretical study Chemical Physics. 325: 243-250. DOI: 10.1016/J.Chemphys.2005.12.028 |
0.379 |
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| 2005 |
Nowroozi-Isfahani T, Musaev DG, McDonald FE, Morokuma K. Density Functional Study of Mo-Carbonyl-Catalyzed Alkynol Cycloisomerization: Comparison with W-Catalyzed Reaction. Organometallics. 24: 2921-2929. PMID 16601823 DOI: 10.1021/Om050255R |
0.805 |
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| 2005 |
Prabhakar R, Vreven T, Morokuma K, Musaev DG. Elucidation of the mechanism of selenoprotein glutathione peroxidase (GPx)-catalyzed hydrogen peroxide reduction by two glutathione molecules: a density functional study. Biochemistry. 44: 11864-71. PMID 16128588 DOI: 10.1021/Bi050815Q |
0.372 |
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| 2005 |
Anderson TM, Cao R, Slonkina E, Hedman B, Hodgson KO, Hardcastle KI, Neiwert WA, Wu S, Kirk ML, Knottenbelt S, Depperman EC, Keita B, Nadjo L, Musaev DG, Morokuma K, et al. A palladium-oxo complex. Stabilization of this proposed catalytic intermediate by an encapsulating polytungstate ligand. Journal of the American Chemical Society. 127: 11948-9. PMID 16117527 DOI: 10.1021/Ja054131H |
0.594 |
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| 2005 |
Feng X, Irle S, Witek H, Morokuma K, Vidic R, Borguet E. Sensitivity of ammonia interaction with single-walled carbon nanotube bundles to the presence of defect sites and functionalities. Journal of the American Chemical Society. 127: 10533-8. PMID 16045340 DOI: 10.1021/Ja042998U |
0.673 |
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| 2005 |
Mori S, Uerdingen M, Krause N, Morokuma K. Elucidation of the mechanism of the 1,6-cuprate addition to acceptor-substituted enymes through 13C kinetic isotope effects: experimental and theoretical studies. Angewandte Chemie (International Ed. in English). 44: 4715-9. PMID 15995987 DOI: 10.1002/Anie.200462976 |
0.49 |
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| 2005 |
Nguyen HM, Dutta A, Morokuma K, Nguyen MT. Electronic structure of 1,3,5-triaminobenzene trication and related triradicals: doublet versus quartet ground state. The Journal of Chemical Physics. 122: 154308. PMID 15945636 DOI: 10.1063/1.1855882 |
0.342 |
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| 2005 |
Botar B, Geletii YV, Kögerler P, Musaev DG, Morokuma K, Weinstock IA, Hill CL. Asymmetric terminal ligation on substituted sites in a disorder-free Keggin anion, [beta-SiFe2W10O36(OH)2(H2O)Cl]5-. Dalton Transactions (Cambridge, England : 2003). 2017-21. PMID 15909053 DOI: 10.1039/B503665H |
0.323 |
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| 2005 |
Liu J, Zhang P, Morokuma K, Sharma RD. A new mechanism for the production of highly vibrationally excited OH in the mesosphere: an ab initio study of the reactions of O2(A 3Sigmau+ and A' 3Deltau)+H. The Journal of Chemical Physics. 122: 104315. PMID 15836323 DOI: 10.1063/1.1862233 |
0.426 |
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| 2005 |
Babikov D, Kendrick BK, Zhang P, Morokuma K. Cyclic-N3. II. Significant geometric phase effects in the vibrational spectra. The Journal of Chemical Physics. 122: 44315. PMID 15740256 DOI: 10.1063/1.1824905 |
0.389 |
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| 2005 |
Prabhakar R, Morokuma K, Musaev DG. A comparative study of various computational approaches in calculating the structure of pyridoxal 5'-phosphate (PLP)-dependent beta-lyase protein. The importance of protein environment. Journal of Computational Chemistry. 26: 443-6. PMID 15688436 DOI: 10.1002/Jcc.20179 |
0.302 |
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| 2005 |
Khavrutskii IV, Musaev DG, Morokuma K. Cooperative pull and push effects on the O-O bond cleavage in acylperoxo complexes of [(Salen)MnIIIL]: ensuring formation of manganese(V) oxo species. Inorganic Chemistry. 44: 306-15. PMID 15651877 DOI: 10.1021/Ic0490122 |
0.699 |
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| 2005 |
Zheng G, Irle S, Morokuma K. Towards formation of buckminsterfullerene C60 in quantum chemical molecular dynamics. The Journal of Chemical Physics. 122: 14708. PMID 15638692 DOI: 10.1063/1.1825375 |
0.647 |
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| 2005 |
Zhang P, Morokuma K, Wodtke AM. High-level ab initio studies of unimolecular dissociation of the ground-state N3 radical. The Journal of Chemical Physics. 122: 14106. PMID 15638641 DOI: 10.1063/1.1804497 |
0.38 |
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| 2005 |
Witek HA, Morokuma K, Stradomska A. Modeling Vibrational Spectra Using The Self-Consistent Charge Density-Functional Tight-Binding Method Ii: Infrared Spectra Journal of Theoretical and Computational Chemistry. 4: 639-655. DOI: 10.1142/S0219633605001763 |
0.634 |
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| 2005 |
Musaev DG, Nowroozi-Isfahani T, Morokuma K, Rosenberg E. Computational studies of the energetics and reaction pathways of molecular transformations of benzoheterocycles on triosmium clusters Organometallics. 24: 5973-5982. DOI: 10.1021/Om050711B |
0.795 |
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| 2005 |
Gonzales JM, Musaev DG, Morokuma K. Theoretical Studies of Oxidative Addition of E−E Bonds (E = S, Se, Te) to Palladium(0) and Platinum(0) Complexes Organometallics. 24: 4908-4914. DOI: 10.1021/Om050023S |
0.32 |
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| 2005 |
Ananikov VP, and DGM,, Morokuma K. Theoretical Insight into the C−C Coupling Reactions of the Vinyl, Phenyl, Ethynyl, and Methyl Complexes of Palladium and Platinum Organometallics. 24: 715-723. DOI: 10.1021/Om0490841 |
0.535 |
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| 2005 |
Zheng G, Irle S, Morokuma K. Performance of the DFTB method in comparison to DFT and semiempirical methods for geometries and energies of C20–C86 fullerene isomers Chemical Physics Letters. 412: 210-216. DOI: 10.1016/J.Cplett.2005.06.105 |
0.667 |
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| 2005 |
Małolepsza E, Witek HA, Morokuma K. Accurate vibrational frequencies using the self-consistent-charge density-functional tight-binding method Chemical Physics Letters. 412: 237-243. DOI: 10.1016/J.Cplett.2005.06.093 |
0.612 |
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| 2005 |
Mori S, Uerdingen M, Krause N, Morokuma K. Aufklärung des Mechanismus der 1,6-Cuprataddition an acceptorsubstituierte Enine mithilfe kinetischer13C-Isotopeneffekte: experimentelle und theoretische Studien Angewandte Chemie. 117: 4795-4798. DOI: 10.1002/Ange.200462976 |
0.408 |
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| 2004 |
Popovic S, Midey AJ, Williams S, Fernandez AI, Viggiano AA, Zhang P, Morokuma K. Ion-molecule rate constants and branching ratios for the reaction of N(3) (+)+O(2) from 120 to 1400 K. The Journal of Chemical Physics. 121: 9481-8. PMID 15538869 DOI: 10.1063/1.1807376 |
0.393 |
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| 2004 |
Babikov D, Zhang P, Morokuma K. Cyclic-N3. I. An accurate potential energy surface for the ground doublet electronic state up to the energy of the 2A2/2B1 conical intersection. The Journal of Chemical Physics. 121: 6743-9. PMID 15473730 DOI: 10.1063/1.1780158 |
0.391 |
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| 2004 |
Witek HA, Morokuma K. Systematic study of vibrational frequencies calculated with the self-consistent charge density functional tight-binding method. Journal of Computational Chemistry. 25: 1858-64. PMID 15376252 DOI: 10.1002/Jcc.20112 |
0.613 |
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| 2004 |
Witek HA, Morokuma K, Stradomska A. Modeling vibrational spectra using the self-consistent charge density-functional tight-binding method. I. Raman spectra. The Journal of Chemical Physics. 121: 5171-8. PMID 15352809 DOI: 10.1063/1.1775787 |
0.629 |
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| 2004 |
Witek HA, Irle S, Morokuma K. Analytical second-order geometrical derivatives of energy for the self-consistent-charge density-functional tight-binding method. The Journal of Chemical Physics. 121: 5163-70. PMID 15352808 DOI: 10.1063/1.1775786 |
0.703 |
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| 2004 |
Khavrutskii IV, Musaev DG, Morokuma K. Epoxidation of unfunctionalized olefins by Mn(salen) catalyst using organic peracids as oxygen source: a theoretical study. Proceedings of the National Academy of Sciences of the United States of America. 101: 5743-8. PMID 15069195 DOI: 10.1073/Pnas.0307082101 |
0.722 |
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| 2004 |
Quiñonero D, Musaev DG, Morokuma K. Theoretical studies of the complex [(BPMEN)Fe(II)(NCCH3)2](2+), precursor of non-heme iron catalysts for olefin epoxidation and cis-dihydroxylation. Inorganic Chemistry. 42: 8449-55. PMID 14658899 DOI: 10.1021/Ic0348392 |
0.337 |
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| 2004 |
Fukaya H, Morokuma K. A theoretical study of the mechanism of selective fluorination of saturated hydrocarbons by molecular fluorine. Participation of CHCl3 solvent molecules in the ionic process. The Journal of Organic Chemistry. 68: 8170-8. PMID 14535800 DOI: 10.1021/Jo034740C |
0.338 |
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| 2004 |
Mori S, Nakamura E, Morokuma K. Mechanism of Addition of Organocuprates to Alkynyl Carbonyl Compounds. A Mechanistic Bridge between Carbocupration and Conjugate Addition Organometallics. 23: 1081-1088. DOI: 10.1021/Om034339G |
0.58 |
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| 2004 |
Khavrutskii IV, Rahim RR, Musaev DG, Morokuma K. Axial Ligand and Solvent Effects on the O−O Bond Activation in Acylperoxo Complexes of [(Salen)MnIIIL]: MnIVversus MnVOxo Species The Journal of Physical Chemistry B. 108: 3845-3854. DOI: 10.1021/Jp0496912 |
0.703 |
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| 2004 |
Prabhakar R, Musaev DG, Khavrutskii IV, Morokuma K. Does the active site of mammalian glutathione peroxidase (GPx) contain water molecules? An ONIOM study Journal of Physical Chemistry B. 108: 12643-12645. DOI: 10.1021/Jp047303Q |
0.693 |
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| 2004 |
Zheng G, Irle S, Elstner M, Morokuma K. Quantum Chemical Molecular Dynamics Model Study of Fullerene Formation from Open-Ended Carbon Nanotubes† The Journal of Physical Chemistry A. 108: 3182-3194. DOI: 10.1021/Jp0373090 |
0.667 |
|
| 2004 |
Williams S, Knighton WB, Midey AJ, Viggiano AA, Irle S, Wang Q, Morokuma K. Oxidation of Alkyl Ions, CnH2n+1+(n= 1−5), in Reactions with O2and O3in the Gas Phase The Journal of Physical Chemistry A. 108: 1980-1989. DOI: 10.1021/Jp031099+ |
0.527 |
|
| 2004 |
Re S, Morokuma K. Own N-layered integrated molecular orbital and molecular mechanics study of the reaction of OH - with polychlorinated hydrocarbons CH (4-n) Cl n (n=2?4) Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 112: 59-67. DOI: 10.1007/S00214-003-0554-Z |
0.347 |
|
| 2004 |
Mo SJ, Vreven T, Mennucci B, Morokuma K, Tomasi J. Theoretical study of the SN2 reaction of Cl−(H2O)+CH3Cl using our own N-layered integrated molecular orbital and molecular mechanics polarizable continuum model method (ONIOM, PCM) Theoretical Chemistry Accounts. 111: 154-161. DOI: 10.1007/S00214-003-0519-2 |
0.656 |
|
| 2004 |
Hoffmann M, Khavrutskii IV, Musaev DG, Morokuma K. Protein effects on the O 2 binding to the active site of the methane monooxygenase: ONIOM studies International Journal of Quantum Chemistry. 99: 972-980. DOI: 10.1002/Qua.20141 |
0.708 |
|
| 2003 |
Khavrutskii IV, Musaev DG, Morokuma K. Insights into the structure and reactivity of acylperoxo complexes in the Kochi-Jacobsen-Katsuki catalytic system. A density functional study. Journal of the American Chemical Society. 125: 13879-89. PMID 14599228 DOI: 10.1021/Ja0343656 |
0.697 |
|
| 2003 |
Hirano T, Oi T, Nagao H, Morokuma K. Regulation of geometry around the ruthenium center of bis(2-pyridinecarboxylato) complexes by the nitrosyl moiety: syntheses, structures, and theoretical studies. Inorganic Chemistry. 42: 6575-83. PMID 14514335 DOI: 10.1021/Ic0344261 |
0.33 |
|
| 2003 |
Khoroshun DV, Inagaki A, Suzuki H, Vyboishchikov SF, Musaev DG, Morokuma K. Versatile and cooperative reactivity of a triruthenium polyhydride cluster. A computational study. Journal of the American Chemical Society. 125: 9910-1. PMID 12914439 DOI: 10.1021/Ja036027A |
0.794 |
|
| 2003 |
Morokuma K. New challenges in quantum chemistry: Quests for accurate calculations for large molecular systems. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 360: 1149-64. PMID 12804271 DOI: 10.1098/Rsta.2002.0993 |
0.308 |
|
| 2003 |
Ilieva S, Galabov B, Musaev DG, Morokuma K. Computational study of the aminolysis of 2-benzoxazolinone. The Journal of Organic Chemistry. 68: 3406-12. PMID 12713338 DOI: 10.1021/Jo026682L |
0.343 |
|
| 2003 |
Khavrutskii IV, Musaev DG, Morokuma K. Structure, stability, and electronic and NMR properties of various oxo- and nitrido-derivatives of [L(Salen)Mn(III)]+, where L = none and imidazole. A density functional study. Inorganic Chemistry. 42: 2606-21. PMID 12691568 DOI: 10.1021/Ic026094Q |
0.726 |
|
| 2003 |
Ilieva S, Galabov B, Musaev DG, Morokuma K, Schaefer HF. Computational study of the aminolysis of esters. The reaction of methylformate with ammonia. The Journal of Organic Chemistry. 68: 1496-502. PMID 12585894 DOI: 10.1021/Jo0263723 |
0.409 |
|
| 2003 |
Khoroshun DV, Warncke K, Ke SC, Musaev DG, Morokuma K. Internal degrees of freedom, structural motifs, and conformational energetics of the 5'-deoxyadenosyl radical: implications for function in adenosylcobalamin-dependent enzymes. A computational study. Journal of the American Chemical Society. 125: 570-9. PMID 12517173 DOI: 10.1021/Ja028393K |
0.806 |
|
| 2003 |
Zhang P, Irle S, Morokuma K, Tschumper GS. Ab initio theoretical studies of potential energy surfaces in the photodissociation of the vinyl radical. I. Ã state dissociation Journal of Chemical Physics. 119: 6524-6538. DOI: 10.1063/1.1604378 |
0.597 |
|
| 2003 |
Eisfeld W, Morokuma K. Theoretical study of the potential stability of the peroxo nitrate radical The Journal of Chemical Physics. 119: 4682-4688. DOI: 10.1063/1.1594712 |
0.346 |
|
| 2003 |
Kerdcharoen T, Morokuma K. Combined quantum mechanics and molecular mechanics simulation of Ca2+/ammonia solution based on the ONIOM-XS method: Octahedral coordination and implication to biology The Journal of Chemical Physics. 118: 8856-8862. DOI: 10.1063/1.1566733 |
0.32 |
|
| 2003 |
Stevens JE, Kaufman MS, Morokuma K. Molecular orbital study of mechanisms of the reactions of alkyl bromides with O(3P) atoms The Journal of Chemical Physics. 118: 6964-6973. DOI: 10.1063/1.1560135 |
0.371 |
|
| 2003 |
Kudo T, Akiba S, Kondo Y, Watanabe H, Morokuma K, Vreven T. Ab InitioStudy of the Effect of Heteroatoms and Bulky Substituents on the Strain Energies of Cyclosilanes Organometallics. 22: 4721-4724. DOI: 10.1021/Om030534J |
0.305 |
|
| 2003 |
Inagaki A, Musaev DG, Toshifumi T, Suzuki H, Morokuma K. Skeletal Rearrangement in the Trinuclearnido-Ruthenacyclopentadiene Complexes: Theoretical and Experimental Studies Organometallics. 22: 1718-1727. DOI: 10.1021/Om030046B |
0.31 |
|
| 2003 |
Irle S, Zheng G, Elstner M, Morokuma K. From C2Molecules to Self-Assembled Fullerenes in Quantum Chemical Molecular Dynamics Nano Letters. 3: 1657-1664. DOI: 10.1021/Nl034739T |
0.65 |
|
| 2003 |
Irle S, Zheng G, Elstner M, Morokuma K. Formation of Fullerene Molecules from Carbon Nanotubes: A Quantum Chemical Molecular Dynamics Study Nano Letters. 3: 465-470. DOI: 10.1021/Nl034023Y |
0.658 |
|
| 2003 |
Rickard GA, Karadakov PB, Webb GA, Morokuma K. Calculation of NMR chemical shifts in carbohydrates with ONIOM: A study of the conformers of β-D-glucopyranose Journal of Physical Chemistry A. 107: 292-300. DOI: 10.1021/Jp027279L |
0.316 |
|
| 2003 |
Tschumper GS, Heaven MC, Morokuma K. Concerning the stability of dichlorodiazene Chemical Physics Letters. 370: 418-424. DOI: 10.1016/S0009-2614(03)00129-5 |
0.33 |
|
| 2003 |
Zhang P, Morokuma K. Ab initio molecular orbital study of the weak ← transition of the vinyl radical Chemical Physics Letters. 367: 482-488. DOI: 10.1016/S0009-2614(02)01737-2 |
0.394 |
|
| 2003 |
Vreven T, Morokuma K. Investigation of the S 0 S 1 excitation in bacteriorhodopsin with the ONIOM(MO:MM) hybrid method Theoretical Chemistry Accounts. 109: 125-132. DOI: 10.1007/S00214-002-0418-Y |
0.321 |
|
| 2002 |
Sheng Y, Musaev DG, Reddy KS, McDonald FE, Morokuma K. Computational studies of tungsten-catalyzed endo-selective cycloisomerization of 4-pentyn-1-ol. Journal of the American Chemical Society. 124: 4149-57. PMID 11942854 DOI: 10.1021/Ja017668D |
0.319 |
|
| 2002 |
Musaev DG, Basch H, Morokuma K. Theoretical study of the mechanism of alkane hydroxylation and ethylene epoxidation reactions catalyzed by diiron bis-oxo complexes. The effect of substrate molecules. Journal of the American Chemical Society. 124: 4135-48. PMID 11942853 DOI: 10.1021/Ja0176393 |
0.372 |
|
| 2002 |
Torrent M, Musaev DG, Basch H, Morokuma K. Computational studies of reaction mechanisms of methane monooxygenase and ribonucleotide reductase. Journal of Computational Chemistry. 23: 59-76. PMID 11913390 DOI: 10.1002/Jcc.1157 |
0.334 |
|
| 2002 |
Ananikov VP, Musaev DG, Morokuma K. Vinyl-vinyl coupling on late transition metals through C-C reductive elimination mechanism. A computational study. Journal of the American Chemical Society. 124: 2839-52. PMID 11890836 DOI: 10.1021/Ja017476I |
0.562 |
|
| 2002 |
Khoroshun DV, Musaev DG, Morokuma K. Sigma trans promotion effect in transition metal complexes: A manifestation of the composite nature of binding energy Molecular Physics. 100: 523-532. DOI: 10.1080/00268970110090557 |
0.789 |
|
| 2002 |
Eisfeld W, Morokuma K. Theoretical study of the photoelectron spectrum of NO3 and the excited states of NO3+. I. Electronic spectrum The Journal of Chemical Physics. 117: 4361-4370. DOI: 10.1063/1.1493768 |
0.354 |
|
| 2002 |
Liu Z, Torrent M, Morokuma K. Molecular Orbital Study of Zinc(II)-Catalyzed Alternating Copolymerization of Carbon Dioxide with Epoxide Organometallics. 21: 1056-1071. DOI: 10.1021/Om0110843 |
0.49 |
|
| 2002 |
Szilagyi RK, Musaev DG, Morokuma K. Hydrogen scrambling in [(C5Me5)Os(dmpm)(CH3)H]+. A density functional and ONIOM study Organometallics. 21: 555-564. DOI: 10.1021/Om010776O |
0.613 |
|
| 2002 |
Irle S, Mews A, Morokuma K. Theoretical study of structure and Raman spectra for models of carbon nanotubes in their pristine and oxidized forms Journal of Physical Chemistry A. 106: 11973-11980. DOI: 10.1021/Jp026582J |
0.547 |
|
| 2002 |
Tschumper GS, Heaven MC, Morokuma K. An ab initio excursion on the lowest 18 electronic surfaces of the NCl + NCl system: Some insight into the long-range self-quenching pathways of the first excited state of NCl Journal of Physical Chemistry A. 106: 8453-8460. DOI: 10.1021/Jp025692N |
0.338 |
|
| 2002 |
Vreven T, Morokuma K. Prediction of the Dissociation Energy of Hexaphenylethane Using the ONIOM(MO:MO:MO) Method The Journal of Physical Chemistry A. 106: 6167-6170. DOI: 10.1021/Jp014588N |
0.329 |
|
| 2002 |
Irle S, Rubin Y, Morokuma K. ONIOM Study of Ring Opening and Metal Insertion Reactions with Derivatives of C60: Role of Aromaticity in the Opening Process The Journal of Physical Chemistry A. 106: 680-688. DOI: 10.1021/Jp0139282 |
0.537 |
|
| 2002 |
Tschumper GS, Morokuma K. Gauging the applicability of ONIOM (MO/MO) methods to weak chemical interactions in large systems: Hydrogen bonding in alcohol dimers Journal of Molecular Structure: Theochem. 592: 137-147. DOI: 10.1016/S0166-1280(02)00234-8 |
0.333 |
|
| 2002 |
Basch H, Musaev DG, Morokuma K. Density functional studies of the electronic and geometric structures of Pt3+, Pt3O+, Pt3O2+ and Pt3CH4+ Journal of Molecular Structure: Theochem. 586: 35-46. DOI: 10.1016/S0166-1280(02)00059-3 |
0.324 |
|
| 2001 |
Szilagyi RK, Musaev DG, Morokuma K. Theoretical studies of biological nitrogen fixation. I. Density functional modeling of the Mo-site of the FeMo-cofactor. Inorganic Chemistry. 40: 766-75. PMID 11225121 DOI: 10.1021/Ic000188N |
0.645 |
|
| 2001 |
Morokuma K, Musaev DG, Vreven T, Basch H, Torrent M, Khoroshun DV. Model studies of the structures, reactivities, and reaction mechanisms of metalloenzymes Ibm Journal of Research and Development. 45: 367-395. DOI: 10.1147/Rd.453.0367 |
0.79 |
|
| 2001 |
Fukuzawa K, Matsushita T, Morokuma K, Levandier DJ, Chiu Y, Dressler RA, Murad E, Midey A, Williams S, Viggiano AA. An ab initio and experimental study of vibrational effects in low energy O++C2H2 charge-transfer collisions The Journal of Chemical Physics. 115: 3184-3194. DOI: 10.1063/1.1385793 |
0.336 |
|
| 2001 |
Vreven T, Mennucci B, Da Silva CO, Morokuma K, Tomasi J. The ONIOM-PCM method: Combining the hybrid molecular orbital method and the polarizable continuum model for solvation. Application to the geometry and properties of a merocyanine in solution Journal of Chemical Physics. 115: 62-72. DOI: 10.1063/1.1376127 |
0.346 |
|
| 2001 |
Eisfeld W, Morokuma K. Ab initioinvestigation of the vertical and adiabatic excitation spectrum of NO3 The Journal of Chemical Physics. 114: 9430-9440. DOI: 10.1063/1.1370065 |
0.346 |
|
| 2001 |
Bowman JM, Irle S, Morokuma K, Wodtke A. Dipole moments of highly vibrationally excited HCN: Theoretical prediction of an experimental diagnostic for delocalized states Journal of Chemical Physics. 114: 7923-7934. DOI: 10.1063/1.1364681 |
0.534 |
|
| 2001 |
Irle S, Morokuma K. Ab initio investigation of the potential energy profiles for the gas phase CH4+O2+(2Πg) reaction system The Journal of Chemical Physics. 114: 6119-6127. DOI: 10.1063/1.1355016 |
0.586 |
|
| 2001 |
Kaledin AL, Heaven MC, Morokuma K. Theoretical prediction of the rate constant for I+O2(a1Δg) electronic energy transfer: A surface-hopping trajectory study Journal of Chemical Physics. 114: 215-224. DOI: 10.1063/1.1330205 |
0.643 |
|
| 2001 |
Khoroshun DV, Musaev DG, Vreven T, Morokuma K. Theoretical study on Bis(imino)pyridyl-Fe(II) olefin poly- and oligomerization catalysts. Dominance of different spin states in propagation and β-hydride transfer pathways Organometallics. 20: 2007-2026. DOI: 10.1021/Om010126K |
0.797 |
|
| 2001 |
Ananikov VP, Musaev aDG, Morokuma K. Catalytic Triple Bond Activation and Vinyl−Vinyl Reductive Coupling by Pt(IV) Complexes. A Density Functional Study Organometallics. 20: 1652-1667. DOI: 10.1021/Om001073U |
0.576 |
|
| 2001 |
Vyboishchikov SF, Musaev DG, Froese aRDJ, Morokuma K. Density Functional Study of Ethylene Polymerization Catalyzed by a Zirconium Non-Cyclopentadienyl Complex, L2ZrCH3+. Effects of Ligands and Bulky Substituents Organometallics. 20: 309-323. DOI: 10.1021/Om000705+ |
0.348 |
|
| 2001 |
Torrent M, Mogi K, Basch H, Musaev DG, Morokuma K. A Density Functional Study of Possible Intermediates of the Reaction of Dioxygen Molecule with Non-Heme Iron Complexes. 1.N-Side versusO-Side Mechanism with Water-Free Model The Journal of Physical Chemistry B. 105: 8616-8628. DOI: 10.1021/Jp0114743 |
0.331 |
|
| 2001 |
Basch H, Musaev DG, Mogi K, Morokuma K. Theoretical Studies on the Mechanism of the Methane → Methanol Conversion Reaction Catalyzed by Methane Monooxygenase (MMO): The O-Side vs N-Side Mechanisms The Journal of Physical Chemistry B. 105: 4770-4770. DOI: 10.1021/Jp011256+ |
0.319 |
|
| 2001 |
Basch H, and DGM,, Morokuma K. A Density Functional Study of the Completion of the Methane Monooxygenase Catalytic Cycle. Methanol Complex to MMOH Resting State Journal of Physical Chemistry B. 105: 8452-8460. DOI: 10.1021/Jp010573D |
0.371 |
|
| 2001 |
Torrent M, Musaev aDG, Morokuma K, Basch H. A Density Functional Study of Possible Intermediates of the Reaction of Dioxygen Molecule with Nonheme Iron Complexes. 2. “Water-Assisted” Model Studies Journal of Physical Chemistry B. 105: 4453-4463. DOI: 10.1021/Jp010136Z |
0.358 |
|
| 2001 |
Re S, Morokuma K. ONIOM Study of Chemical Reactions in Microsolvation Clusters: (H2O)nCH3Cl + OH-(H2O)m(n+m= 1 and 2) The Journal of Physical Chemistry A. 105: 7185-7197. DOI: 10.1021/Jp004623A |
0.347 |
|
| 2001 |
Basch H, Musaev DG, Mogi K, Morokuma K. Theoretical Studies on the Mechanism of the Methane → Methanol Conversion Reaction Catalyzed by Methane Monooxygenase: O-Side vs N-Side Mechanisms The Journal of Physical Chemistry A. 105: 3615-3622. DOI: 10.1021/Jp004032K |
0.332 |
|
| 2001 |
Kaledin AL, Seong J, Morokuma K. Predominance of Nonequilibrium Dynamics in the Photodissociation of Ketene in the Triplet State† The Journal of Physical Chemistry A. 105: 2731-2737. DOI: 10.1021/Jp003794C |
0.638 |
|
| 2001 |
Torrent M, Musaev aDG, Morokuma K. The Flexibility of Carboxylate Ligands in Methane Monooxygenase and Ribonucleotide Reductase: A Density Functional Study Journal of Physical Chemistry B. 105: 322-327. DOI: 10.1021/Jp003692M |
0.301 |
|
| 2000 |
Kaledin A, Skokov S, Bowman JM, Morokuma K. Theoretical study of the photodetachment spectroscopy of the IHBr and IDBr anions The Journal of Chemical Physics. 113: 9479-9487. DOI: 10.1063/1.1319877 |
0.654 |
|
| 2000 |
Irle S, Morokuma K. A molecular orbital study on H and H2 elimination pathways from methane, ethane, and propane The Journal of Chemical Physics. 113: 6139-6148. DOI: 10.1063/1.1308555 |
0.589 |
|
| 2000 |
Eisfeld W, Morokuma K. A detailed study on the symmetry breaking and its effect on the potential surface of NO3 The Journal of Chemical Physics. 113: 5587-5597. DOI: 10.1063/1.1290607 |
0.318 |
|
| 2000 |
Kaledin AL, Morokuma K. An ab initio direct-trajectory study of the photodissociation of ClOOCl The Journal of Chemical Physics. 113: 5750-5762. DOI: 10.1063/1.1290606 |
0.656 |
|
| 2000 |
Vreven T, Morokuma K. The ONIOM (our own N-layered integrated molecular orbital + molecular mechanics) method for the first singlet excited (S1) state photoisomerization path of a retinal protonated Schiff base The Journal of Chemical Physics. 113: 2969-2975. DOI: 10.1063/1.1287059 |
0.379 |
|
| 2000 |
Torrent M, Musaev DG, Morokuma K. Theoretical Study of the Mechanism of Oxidative Addition of Allyl−Ammonium and −Iminium Salts to Low-Valent Metal Complexes. Rationalization of Selective C−N and N−H Bond Activation Organometallics. 19: 4402-4415. DOI: 10.1021/Om000468A |
0.367 |
|
| 2000 |
Matsubara T, Koga N, Musaev DG, Morokuma K. Density Functional Study on Highly Ortho-Selective Addition of an Aromatic CH Bond to Olefins Catalyzed by a Ru(H)2(CO)(PR3)3Complex Organometallics. 19: 2318-2329. DOI: 10.1021/Om0001220 |
0.371 |
|
| 2000 |
Mori S, Nakamura E, Morokuma K. Mechanism of SN2 Alkylation Reactions of Lithium Organocuprate Clusters with Alkyl Halides and Epoxides. Solvent Effects, BF3Effects, and Trans-Diaxial Epoxide Opening Journal of the American Chemical Society. 122: 7294-7307. DOI: 10.1021/Ja0002060 |
0.571 |
|
| 2000 |
Szilagyi RK, Musaev DG, Morokuma K. Theoretical studies of biological nitrogen fixation. Part II. Hydrogen bonded networks as possible reactant and product channels Journal of Molecular Structure: Theochem. 506: 131-146. DOI: 10.1016/S0166-1280(00)00407-3 |
0.638 |
|
| 2000 |
Karadakov PB, Morokuma K. ONIOM as an efficient tool for calculating NMR chemical shielding constants in large molecules Chemical Physics Letters. 317: 589-596. DOI: 10.1016/S0009-2614(99)01429-3 |
0.31 |
|
| 1999 |
Nguyen MT, Chandra AK, Sakai S, Morokuma K. Another Look at the Mechanism of the Concerted 1,3-Dipolar Cycloaddition of Fulminic Acid to Acetylene. The Journal of Organic Chemistry. 64: 65-69. PMID 11674086 DOI: 10.1021/Jo980723P |
0.387 |
|
| 1999 |
Ke SC, Torrent M, Museav DG, Morokuma K, Warncke K. Identification of dimethylbenzimidazole axial coordination and characterization of (14)N superhyperfine and nuclear quadrupole coupling in Cob(II)alamin bound to ethanolamine deaminase in a catalytically-engaged substrate radical-Cobalt(II) biradical state. Biochemistry. 38: 12681-9. PMID 10504238 DOI: 10.1021/Bi983067W |
0.302 |
|
| 1999 |
Vreven T, Morokuma K. The accurate calculation and prediction of the bond dissociation energies in a series of hydrocarbons using the IMOMO (integrated molecular orbital+molecular orbital) methods The Journal of Chemical Physics. 111: 8799-8803. DOI: 10.1063/1.480227 |
0.376 |
|
| 1999 |
Stevens JE, Holthausen MC, Morokuma K. The potential energy surface of the (N2O⋅H2O)+ cluster cation The Journal of Chemical Physics. 111: 7766-7773. DOI: 10.1063/1.480163 |
0.331 |
|
| 1999 |
Kaledin AL, Cui Q, Heaven MC, Morokuma K. Ab initio theoretical studies on photodissociation of HNCO upon S1(1A″)←S0(1A′) excitation: The role of internal conversion and intersystem crossing The Journal of Chemical Physics. 111: 5004-5016. DOI: 10.1063/1.479758 |
0.733 |
|
| 1999 |
Irle S, Morokuma K. Ab initio and density functional study on the mechanism of the C2H2++methanol reaction The Journal of Chemical Physics. 111: 3978-3988. DOI: 10.1063/1.479700 |
0.573 |
|
| 1999 |
Cui Q, Morokuma K, Bowman JM, Klippenstein SJ. The spin-forbidden reaction CH(2Π)+N2→HCN+N(4S) revisited. II. Nonadiabatic transition state theory and application The Journal of Chemical Physics. 110: 9469-9482. DOI: 10.1063/1.478949 |
0.626 |
|
| 1999 |
Khoroshun DV, Musaev aDG, Morokuma K. Does Reaction of Three-Coordinate Molybdenum(III) with N2O Proceed via the Same Mechanism as with N2? A Theoretical Study Organometallics. 18: 5653-5660. DOI: 10.1021/Om990396R |
0.814 |
|
| 1999 |
Froese RDJ, Musaev aDG, Morokuma K. Theoretical Studies Of The Factors Controlling Insertion Barriers For Olefin Polymerization By The Titanium-Chelating Bridged Catalysts. A Search For More Active New Catalysts Organometallics. 18: 373-379. DOI: 10.1021/Om9809466 |
0.33 |
|
| 1999 |
Torrent M, Musaev DG, Morokuma K, Ke S, Warncke K. Calculation of Nuclear Quadrupole Parameters in Imidazole Derivatives and Extrapolation to Coenzyme B12. A Theoretical Study The Journal of Physical Chemistry B. 103: 8618-8627. DOI: 10.1021/Jp991612C |
0.318 |
|
| 1999 |
Froese RDJ, Morokuma K. IMOMO-G2MS Approaches to Accurate Calculations of Bond Dissociation Energies of Large Molecules The Journal of Physical Chemistry A. 103: 4580-4586. DOI: 10.1021/Jp990704Z |
0.338 |
|
| 1999 |
Re S, Osamura Y, Morokuma K. Coexistence of Neutral and Ion-Pair Clusters of Hydrated Sulfuric Acid H2SO4(H2O)n(n= 1−5)A Molecular Orbital Study The Journal of Physical Chemistry A. 103: 3535-3547. DOI: 10.1021/Jp984759X |
0.312 |
|
| 1999 |
Basch H, Mogi K, Musaev DG, Morokuma K. Mechanism of the Methane → Methanol Conversion Reaction Catalyzed by Methane Monooxygenase: A Density Functional Study Journal of the American Chemical Society. 121: 7249-7256. DOI: 10.1021/Ja9906296 |
0.39 |
|
| 1999 |
Basch H, Musaev DG, Morokuma K. Why Does the Reaction of the Dihydrogen Molecule with [P2N2]Zr(μ-η2-N2)Zr[P2N2] Produce [P2N2]Zr(μ-η2-N2H)Zr[P2N2](μ-H) but Not the Thermodynamically More Favorable [P2N2]Zr(μ-NH)2Zr[P2N2]? A Theoretical Study Journal of the American Chemical Society. 121: 5754-5761. DOI: 10.1021/Ja984408W |
0.402 |
|
| 1999 |
Basch H, Musaev DG, Morokuma K, Fryzuk MD, Love JB, Seidel WW, Albinati A, Koetzle TF, Klooster WT, Mason SA, Eckert J. Theoretical predictions and single-crystal neutron diffraction and inelastic neutron scattering studies on the reaction of dihydrogen with the dinuclear dinitrogen complex of zirconium [P2N2]Zr(μ-η2-N2)Zr[P2N2], P2N2 = PhP(CH2SiMe2NSiMe2CH2)2PPh Journal of the American Chemical Society. 121: 523-528. DOI: 10.1021/Ja9824831 |
0.333 |
|
| 1999 |
Froese RDJ, Musaev DG, Morokuma K. Theoretical studies of the Cp2ZrR+-catalyzed propylene polymerization reactions and a comparison with ethylene polymerization Journal of Molecular Structure-Theochem. 461: 121-135. DOI: 10.1016/S0166-1280(98)00471-0 |
0.348 |
|
| 1999 |
Richardson SL, Francisco JS, Mebel A, Morokuma K. Can chlorine anion catalyze the reaction of HOC1 with HCI Computer Physics Communications. 724. DOI: 10.1016/S0010-4655(06)70127-8 |
0.315 |
|
| 1999 |
Kaledin AL, Heaven MC, Morokuma K, Neumark DM. Cl3− electron photodetachment spectrum: measurement and assignment Chemical Physics Letters. 306: 48-52. DOI: 10.1016/S0009-2614(99)00419-4 |
0.638 |
|
| 1999 |
Froese RD, Morokuma K. Accurate calculations of bond-breaking energies in C60 using the three-layered ONIOM method Chemical Physics Letters. 305: 419-424. DOI: 10.1016/S0009-2614(99)00396-6 |
0.356 |
|
| 1998 |
Cui Q, Liu Z, Morokuma K. Theoretical study on the mechanism of CH4+C2H2+ reaction: Mode-enhancement effect The Journal of Chemical Physics. 109: 56-62. DOI: 10.1063/1.476539 |
0.656 |
|
| 1998 |
Cui Q, Morokuma K. Ab initio studies on the electronic excited states and photodissociation of O3 anion The Journal of Chemical Physics. 108: 7684-7694. DOI: 10.1063/1.476322 |
0.598 |
|
| 1998 |
Cui Q, Musaev DG, Morokuma K. Molecular orbital study of H2 and CH4 activation on small metal clusters. I. Pt, Pd, Pt2, and Pd2 The Journal of Chemical Physics. 108: 8418-8428. DOI: 10.1063/1.476269 |
0.606 |
|
| 1998 |
Cui Q, Morokuma K. Ab initio study on the mechanism of C2H2++NH3 reaction: Efficient charge transfer and proton transfer processes competing with stable complex formation The Journal of Chemical Physics. 108: 4021-4030. DOI: 10.1063/1.476230 |
0.556 |
|
| 1998 |
Kaledin AL, Heaven MC, Lawrence WG, Cui Q, Stevens JE, Morokuma K. Ab initio molecular-orbital study of the trichlorine radical, Cl3 The Journal of Chemical Physics. 108: 2771-2783. DOI: 10.1063/1.475668 |
0.739 |
|
| 1998 |
Stevens JE, Cui Q, Morokuma K. An ab initio investigation of spin-allowed and spin-forbidden pathways of the gas phase reactions of O(3P)+C2H5I The Journal of Chemical Physics. 108: 1544-1551. DOI: 10.1063/1.475525 |
0.613 |
|
| 1998 |
Stevens JE, Cui Q, Morokuma K. An ab initio study of the dissociation of HNCO in the S1 electronic state The Journal of Chemical Physics. 108: 1452-1458. DOI: 10.1063/1.475517 |
0.601 |
|
| 1998 |
Cui Q, Morokuma K. Ab initio molecular orbital studies on the structure, energies, and photodissociation of the electronic excited states of C2H The Journal of Chemical Physics. 108: 626-636. DOI: 10.1063/1.475424 |
0.555 |
|
| 1998 |
Morokuma K, Cui Q, Liu Z. Potential-energy surfaces and their dynamic implications Faraday Discussions. 110: 71-89. DOI: 10.1039/A801186I |
0.645 |
|
| 1998 |
Musaev DG, Froese RDJ, Morokuma K. Molecular Orbital and IMOMM Studies of the Chain Transfer Mechanisms of the Diimine−M(II)-Catalyzed (M = Ni, Pd) Ethylene Polymerization Reaction Organometallics. 17: 1850-1860. DOI: 10.1021/Om9711032 |
0.322 |
|
| 1998 |
Cui Q, Musaev DG, Morokuma K. Density Functional Study on the Mechanism of Palladium(0)-Catalyzed Thioboration Reaction of Alkynes. Differences between Pd(0) and Pt(0) Catalysts and between Thioboration and Diboration Organometallics. 17: 1383-1392. DOI: 10.1021/Om970834Z |
0.568 |
|
| 1998 |
Cui Q, Musaev DG, Morokuma K. Why Do Pt(PR3)2Complexes Catalyze the Alkyne Diboration Reaction, but Their Palladium Analogues Do Not? A Density Functional Study Organometallics. 17: 742-751. DOI: 10.1021/Om970277G |
0.561 |
|
| 1998 |
Cui Q, Musaev DG, Morokuma K. Molecular Orbital Study of H2and CH4Activation on Small Metal Clusters. 2. Pd3and Pt3 The Journal of Physical Chemistry A. 102: 6373-6384. DOI: 10.1021/Jp982273A |
0.561 |
|
| 1998 |
Coxon JM, Morokuma K, Thorpe AJ, Whalen D. Molecular Orbital Studies of the Intramolecular Reaction of Protonatedcis- andtrans-3,4-Epoxypentan-1-ol The Journal of Organic Chemistry. 63: 3875-3883. DOI: 10.1021/Jo972071V |
0.385 |
|
| 1998 |
Matsubara T, Koga N, Musaev DG, Morokuma K. Density Functional Study on Activation ofortho-CH Bond in Aromatic Ketone by Ru Complex. Role of Unusual Five-Coordinated d6Metallacycle Intermediate with Agostic Interaction Journal of the American Chemical Society. 120: 12692-12693. DOI: 10.1021/Ja9816943 |
0.335 |
|
| 1998 |
Nakamura E, Mori S, Morokuma K. Theoretical Studies on SN2-Reaction of MeBr with Me2CuLi·LiCl. Solvent and Cluster Effects on Oxidative Addition/Reductive Elimination Pathway Journal of the American Chemical Society. 120: 8273-8274. DOI: 10.1021/Ja9800030 |
0.563 |
|
| 1998 |
Froese RDJ, Musaev DG, Morokuma K. Theoretical Study of Substituent Effects in the Diimine−M(II) Catalyzed Ethylene Polymerization Reaction Using the IMOMM Method Journal of the American Chemical Society. 120: 1581-1587. DOI: 10.1021/Ja9728334 |
0.371 |
|
| 1998 |
Kaledin A, Heaven M, Morokuma K. Ab initio potential energy surfaces for the I(2P3/2)+O2(a1Δg)⇔I(2P1/2)+O2(X3Σ−g) energy transfer process Chemical Physics Letters. 289: 110-117. DOI: 10.1016/S0009-2614(98)00372-8 |
0.64 |
|
| 1998 |
Cardelino BH, Moore CE, Frazier DO, Musaev DG, Morokuma K. Ab initio calculations on the diacetylene dimer: HCCCC(H)C(H)CCCH International Journal of Quantum Chemistry. 66: 189-202. DOI: 10.1002/(Sici)1097-461X(1998)66:3<189::Aid-Qua1>3.0.Co;2-R |
0.379 |
|
| 1998 |
Mebel AM, Lin MC, Morokuma K. Ab initio MO and TST calculations for the rate constant of the HNO+NO2?HONO+NO reaction International Journal of Chemical Kinetics. 30: 729-736. DOI: 10.1002/(Sici)1097-4601(1998)30:10<729::Aid-Kin5>3.0.Co;2-X |
0.361 |
|
| 1997 |
Cui Q, Morokuma K. Ab initio study of nonadiabatic interactions in the photodissociation of ketene The Journal of Chemical Physics. 107: 4951-4959. DOI: 10.1063/1.474890 |
0.547 |
|
| 1997 |
Beck C, Keller H, Grebenshchikov SY, Schinke R, Farantos SC, Yamashita K, Morokuma K. Highly excited vibrational states of HCP and their analysis in terms of periodic orbits: The genesis of saddle-node states and their spectroscopic signature The Journal of Chemical Physics. 107: 9818-9834. DOI: 10.1063/1.474226 |
0.322 |
|
| 1997 |
Musaev DG, Svensson M, Morokuma K, Strömberg S, Zetterberg K, Siegbahn PEM. Density Functional Study of the Mechanism of the Palladium(II)-Catalyzed Ethylene Polymerization Reaction Organometallics. 16: 1933-1945. DOI: 10.1021/Om961033J |
0.342 |
|
| 1997 |
Cui Q, Musaev DG, Morokuma K. Molecular Orbital Study of the Mechanism of Platinum(0)-Catalyzed Alkene and Alkyne Diboration Reactions Organometallics. 16: 1355-1364. DOI: 10.1021/Om960860H |
0.569 |
|
| 1997 |
Matsubara T, Koga N, Ding Y, Musaev DG, Morokuma K. Ab Initio MO Study of the Full Cycle of Olefin Hydroformylation Catalyzed by a Rhodium Complex, RhH(CO)2(PH3)2 Organometallics. 16: 1065-1078. DOI: 10.1021/Om960785A |
0.403 |
|
| 1997 |
Mebel AM, Lin MC, Yu T, Morokuma K. Theoretical Study of Potential Energy Surface and Thermal Rate Constants for the C6H5+ H2and C6H6+ H Reactions The Journal of Physical Chemistry A. 101: 3189-3196. DOI: 10.1021/Jp9702356 |
0.353 |
|
| 1997 |
Froese RDJ, Humbel S, Svensson M, Morokuma K. IMOMO(G2MS): A New High-Level G2-Like Method for Large Molecules and Its Applications to Diels−Alder Reactions Journal of Physical Chemistry A. 101: 227-233. DOI: 10.1021/Jp963019Q |
0.633 |
|
| 1997 |
Froese RDJ, Coxon JM, West aSC, Morokuma K. Theoretical Studies Of Diels-Alder Reactions Of Acetylenic Compounds Journal of Organic Chemistry. 62: 6991-6996. DOI: 10.1021/Jo970811U |
0.395 |
|
| 1997 |
Froese RDJ, Musaev DG, Matsubara T, Morokuma K. Theoretical Studies Of Ethylene Polymerization Reactions Catalyzed By Zirconium And Titanium Chelating Alkoxide Complexes Journal of the American Chemical Society. 119: 7190-7196. DOI: 10.1021/Ja970861G |
0.357 |
|
| 1997 |
Nakamura E, Mori S, Morokuma K. Reaction Pathway of the Conjugate Addition of Lithium Organocuprate Clusters to Acrolein Journal of the American Chemical Society. 119: 4900-4910. DOI: 10.1021/Ja964209H |
0.614 |
|
| 1997 |
Nakamura E, Mori S, Nakamura M, Morokuma K. Theoretical Studies on the Addition of Polymetallic Lithium Organocuprate Clusters to Acetylene. Cooperative Effects of Metals in a Trap-and-Bite Reaction Pathway Journal of the American Chemical Society. 119: 4887-4899. DOI: 10.1021/Ja964208P |
0.606 |
|
| 1997 |
Musaev DG, Froese RDJ, Svensson M, Morokuma K. A Density Functional Study of the Mechanism of the Diimine−Nickel-Catalyzed Ethylene Polymerization Reaction Journal of the American Chemical Society. 119: 367-374. DOI: 10.1021/Ja9628314 |
0.383 |
|
| 1997 |
Wakatsuki Y, Koga N, Werner H, Morokuma K. An ab Initio MO Study on the Transformation of Acetylene to Vinylidene in the Coordination Sphere of Rhodium(I). The Intra- and Intermolecular Proton Transfer Mechanism Journal of the American Chemical Society. 119: 360-366. DOI: 10.1021/Ja962732Q |
0.376 |
|
| 1997 |
Cui Q, Morokuma K. Ab initio MO studies on the photodissociation of C2H2 from the S1(1Au) state. II. Mechanism involving triplet states Chemical Physics Letters. 272: 319-327. DOI: 10.1016/S0009-2614(97)00530-7 |
0.333 |
|
| 1997 |
Froese RD, Komaromi I, Suzie Byun K, Morokuma K. Theoretical studies of protonated and non-protonated Schiff bases of retinal: ground state structures and energies of the all-trans, 13-cis, 11-cis, 9-cis, 6,7-cis, and 6-s-cis isomers Chemical Physics Letters. 272: 335-340. DOI: 10.1016/S0009-2614(97)00519-8 |
0.304 |
|
| 1997 |
Richardson SL, Francisco JS, Mebel AM, Morokuma K. Can Chlorine Anion Catalyze The Reaction Of Hocl With Hcl Chemical Physics Letters. 270: 395-398. DOI: 10.1016/S0009-2614(97)00389-8 |
0.369 |
|
| 1996 |
Svensson M, Humbel S, Morokuma K. Energetics using the single point IMOMO (integrated molecular orbital+molecular orbital) calculations: Choices of computational levels and model system The Journal of Chemical Physics. 105: 3654-3661. DOI: 10.1063/1.472235 |
0.372 |
|
| 1996 |
Liu R, Cui Q, Dunn KM, Morokuma K. Ab initio molecular orbital study of the mechanism of photodissociation of trans‐azomethane The Journal of Chemical Physics. 105: 2333-2345. DOI: 10.1063/1.472101 |
0.587 |
|
| 1996 |
Humbel S, Sieber S, Morokuma K. The IMOMO method: Integration of different levels of molecular orbital approximations for geometry optimization of large systems: Test for n‐butane conformation and SN2 reaction: RCl+Cl− The Journal of Chemical Physics. 105: 1959-1967. DOI: 10.1063/1.472065 |
0.684 |
|
| 1996 |
Amatatsu Y, Yabushita S, Morokuma K. Full nine‐dimensional ab initio potential energy surfaces and trajectory studies of A‐band photodissociation dynamics: CH3I*→CH3+I, CH3+I*, and CD3I*→CD3+I, CD3+I* The Journal of Chemical Physics. 104: 9783-9794. DOI: 10.1063/1.471758 |
0.338 |
|
| 1996 |
Farantos SC, Keller H, Schinke R, Yamashita K, Morokuma K. Normal mode and isomerization bending states in HCP: Periodic orbit assignment and spectroscopic signature The Journal of Chemical Physics. 104: 10055-10058. DOI: 10.1063/1.471729 |
0.332 |
|
| 1996 |
Svensson M, Matsubara T, Morokuma K. Theoretical Study of Pd(II)- and Ni(II)-Catalyzed Alternating Copolymerization of Carbon Monoxide with Ethylene Organometallics. 15: 5568-5576. DOI: 10.1021/Om960535U |
0.309 |
|
| 1996 |
Yoshida T, Koga N, Morokuma K. A Combined ab Initio MO−MM Study on Isotacticity Control in Propylene Polymerization with Silylene-Bridged Group 4 Metallocenes.C2Symmetrical and Asymmetrical Catalysts Organometallics. 15: 766-777. DOI: 10.1021/Om9504009 |
0.349 |
|
| 1996 |
Svensson M, Humbel S, Froese RDJ, Matsubara T, Sieber S, Morokuma K. ONIOM: A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels−Alder Reactions and Pt(P(t-Bu)3)2+ H2Oxidative Addition The Journal of Physical Chemistry. 100: 19357-19363. DOI: 10.1021/Jp962071J |
0.651 |
|
| 1996 |
Cui Q, Musaev DG, Svensson M, Morokuma K. Analytical Second Derivatives for Effective Core Potential. Application to Transition Structures of Cp2Ru2(μ-H)4and to the Mechanism of Reaction Cu + CH2N2 The Journal of Physical Chemistry. 100: 10936-10944. DOI: 10.1021/Jp960554H |
0.586 |
|
| 1996 |
Musaev DG, Morokuma K. Molecular Orbital Study of the Reaction Mechanism of Sc+with Methane. Comparison of the Reactivity of Early and Late First-Row Transition Metal Cations and Their Carbene Complexes The Journal of Physical Chemistry. 100: 11600-11609. DOI: 10.1021/Jp960446V |
0.363 |
|
| 1996 |
Mebel AM, Diau EWG, Lin MC, Morokuma K. Theoretical Rate Constants for the NH3+ NOx→ NH2+ HNOx(x= 1, 2) Reactions by ab Initio MO/VTST Calculations The Journal of Physical Chemistry. 100: 7517-7525. DOI: 10.1021/Jp953644F |
0.383 |
|
| 1996 |
Liu R, Morokuma K, Mebel AM, Lin MC. Ab InitioStudy of the Mechanism for the Thermal Decomposition of the Phenoxy Radical The Journal of Physical Chemistry. 100: 9314-9322. DOI: 10.1021/Jp953566W |
0.386 |
|
| 1996 |
Musaev DG, Morokuma K. Structure, Stability, and Bonding of Transition-Metal−Boryl Complexes. A Molecular Orbital Study The Journal of Physical Chemistry. 100: 6509-6517. DOI: 10.1021/Jp953143U |
0.304 |
|
| 1996 |
and AMM, Morokuma K. Theoretical Study of the Reaction of HCl with ClONO2 Catalyzed by NO3-. “Attachment−Detachment” Mechanism for the Anion-Catalyzed Neutral Reactions The Journal of Physical Chemistry. 100: 2985-2992. DOI: 10.1021/Jp952817Y |
0.378 |
|
| 1996 |
Dunn KM, Morokuma K. Ab InitioStudy of the Photochemical Dissociation of Methylamine The Journal of Physical Chemistry. 100: 123-129. DOI: 10.1021/Jp9524993 |
0.312 |
|
| 1996 |
Matsubara T, Maseras F, Koga N, Morokuma K. Application of the new "integrated MO + MM" (IMOMM) method to the organometallic reaction Pt(PR3)2 + H2 (R = H, Me, t-Bu, and Ph) Journal of Physical Chemistry. 100: 2573-2580. DOI: 10.1021/Jp951762X |
0.655 |
|
| 1996 |
Dapprich S, Ujaque G, Maseras F, Lledós A, Musaev DG, Morokuma K. Theory does not support an osmaoxetane intermediate in the osmium-catalyzed dihydroxylation of olefins Journal of the American Chemical Society. 118: 11660-11661. DOI: 10.1021/Ja9625992 |
0.671 |
|
| 1996 |
Mebel AM, Diau EWG, Lin MC, Morokuma K. Ab initio and RRKM calculations for multichannel rate constants of the C2H3 + O2 reaction Journal of the American Chemical Society. 118: 9759-9771. DOI: 10.1021/Ja961476E |
0.358 |
|
| 1996 |
Wu G, Rovnyak D, Johnson MJA, Zanetti NC, Musaev DG, Morokuma K, Schrock RR, Griffin RG, Cummins CC. Unusual31P Chemical Shielding Tensors in Terminal Phosphido Complexes Containing a Phosphorus−Metal Triple Bond Journal of the American Chemical Society. 118: 10654-10655. DOI: 10.1021/Ja960639W |
0.315 |
|
| 1996 |
Froese RD, Morokuma K. The IMOMO and IMONM methods for excited states. A study of the adiabatic S0 → T1,2 excitation energies of cyclic alkenes and enones Chemical Physics Letters. 263: 393-400. DOI: 10.1016/S0009-2614(96)01239-0 |
0.34 |
|
| 1996 |
Cui Q, Morokuma K, Stanton JF. Ab initio MO studies on the photodissociation of C2H2 from the S1 (1Au) state. Non-adiabatic effects and S-T interaction Chemical Physics Letters. 263: 46-53. DOI: 10.1016/S0009-2614(96)01190-6 |
0.324 |
|
| 1996 |
Coitiño EL, Truhlar DG, Morokuma K. Correlated capped subsystem calculations as a way to include electron correlation locally: a test for substituent effects on bond energies Chemical Physics Letters. 259: 159-164. DOI: 10.1016/0009-2614(96)00731-2 |
0.454 |
|
| 1996 |
Matsubara T, Sieber S, Morokuma K. A test of the new ?integrated MO + MM? (IMOMM) method for the conformational energy of ethane andn-butane International Journal of Quantum Chemistry. 60: 1101-1109. DOI: 10.1002/(Sici)1097-461X(1996)60:6<1101::Aid-Qua1>3.0.Co;2-3 |
0.321 |
|
| 1996 |
Mebel AM, Lin MC, Morokuma K, Melius C. Theoretical study of reactions of N2O with NO and OH radicals International Journal of Chemical Kinetics. 28: 693-703. DOI: 10.1002/(Sici)1097-4601(1996)28:9<693::Aid-Kin8>3.0.Co;2-Q |
0.349 |
|
| 1995 |
Musaev DG, Matsubara T, Mebel AM, Koga N, Morokuma K. Ab initio molecular orbital studies of elementary reactions and homogeneous catalytic cycles with organometallic compounds Pure and Applied Chemistry. 67: 257-263. DOI: 10.1351/Pac199567020257 |
0.349 |
|
| 1995 |
Mebel AM, Morokuma K, Lin MC. Ab initio molecular orbital study of potential energy surface for the reaction of C2H3 with H2 and related reactions The Journal of Chemical Physics. 103: 3440-3449. DOI: 10.1063/1.470715 |
0.371 |
|
| 1995 |
Mebel AM, Morokuma K, Lin MC. Modification of the gaussian−2 theoretical model: The use of coupled‐cluster energies, density‐functional geometries, and frequencies The Journal of Chemical Physics. 103: 7414-7421. DOI: 10.1063/1.470313 |
0.348 |
|
| 1995 |
Muguruma C, Koga N, Kitaura K, Morokuma K. The potential energy function for a ligand substitution reaction of square‐planar platinum (II) complex in water: The important role of three‐body effect The Journal of Chemical Physics. 103: 9274-9291. DOI: 10.1063/1.469987 |
0.336 |
|
| 1995 |
Dunn KM, Morokuma K. Transition state for the dissociation of tetrahedral N4 The Journal of Chemical Physics. 102: 4904-4908. DOI: 10.1063/1.469538 |
0.331 |
|
| 1995 |
Cui Q, Musaev DG, Svensson M, Sieber S, Morokuma K. N2 Cleavage by Three-Coordinate Group 6 Complexes. W(III) Complexes Would Be Better Than Mo(III) Complexes Journal of the American Chemical Society. 117: 12366-12367. DOI: 10.1021/Ja00154A052 |
0.549 |
|
| 1995 |
Moc J, Morokuma K. AB Initio Molecular Orbital Study on the Periodic Trends in Structures and Energies of Hypervalent Compounds: Five-Coordinated XH5 Species Containing a Group 5 Central Atom (X = P, As, Sb, and Bi) Journal of the American Chemical Society. 117: 11790-11797. DOI: 10.1021/Ja00152A022 |
0.31 |
|
| 1995 |
Mori S, Nakamura M, Nakamura E, Koga N, Morokuma K. Theoretical Studies on Chelation-Controlled Carbonyl Addition. Me2Mg Addition to .alpha.- and .beta.-Alkoxy Ketones and Aldehydes Journal of the American Chemical Society. 117: 5055-5065. DOI: 10.1021/Ja00123A007 |
0.515 |
|
| 1995 |
Mebel AM, Morokuma K, Lin MC, Melius CF. Potential Energy Surface of the HNO + NO Reaction. An ab Initio Molecular Orbital Study The Journal of Physical Chemistry. 99: 1900-1908. DOI: 10.1021/J100007A018 |
0.389 |
|
| 1995 |
Musaev DG, Morokuma K. Ab initio molecular orbital study of oxidative addition of H2 and CH4 to the RhCl(CO)(PH3)2 complex Journal of Organometallic Chemistry. 504: 93-105. DOI: 10.1016/0022-328X(95)05612-S |
0.321 |
|
| 1995 |
Amatatsu Y, Morokuma K. A theoretical study on the photochemical reaction of ICN in liquid Ar Chemical Physics Letters. 245: 469-474. DOI: 10.1016/0009-2614(95)01020-A |
0.366 |
|
| 1995 |
Gazdy B, Musaev D, Bowman J, Morokuma K. An ab initio study of the ground and first excited state of HCN ↔ HNC isomerization and a calculation of the HNC A → X fluorescence spectrum Chemical Physics Letters. 237: 27-32. DOI: 10.1016/0009-2614(95)00277-B |
0.316 |
|
| 1995 |
Maseras F, Morokuma K. IMOMM: A new integratedab initio + molecular mechanics geometry optimization scheme of equilibrium structures and transition states Journal of Computational Chemistry. 16: 1170-1179. DOI: 10.1002/Jcc.540160911 |
0.638 |
|
| 1994 |
Sawabe K, Morokuma K, Iwasawa Y. An ab initio molecular orbital study on adsorption at the MgO surface. III. Cooperativity of ionic adsorbates The Journal of Chemical Physics. 101: 7095-7100. DOI: 10.1063/1.468335 |
0.327 |
|
| 1994 |
Qian J, Tannor DJ, Amatatsu Y, Morokuma K. Ab initio structure and wave packet dynamics of ICN photodissociation The Journal of Chemical Physics. 101: 9597-9609. DOI: 10.1063/1.467925 |
0.351 |
|
| 1994 |
Musaev DG, Morokuma K. Ab initio molecular orbital study of the molecular and electronic structure of FeCH+2 and of the reaction mechanism of FeCH+2+H2 The Journal of Chemical Physics. 101: 10697-10707. DOI: 10.1063/1.467883 |
0.408 |
|
| 1994 |
Mebel AM, Morokuma K, Lin MC. Ab initio molecular orbital study of potential energy surface for the NH+NO2 reaction The Journal of Chemical Physics. 101: 3916-3922. DOI: 10.1063/1.467509 |
0.406 |
|
| 1994 |
Leforestier C, LeQuéré F, Yamashita K, Morokuma K. Theoretical study of the ultraviolet photodissociation of ozone. Comparison with experiments The Journal of Chemical Physics. 101: 3806-3818. DOI: 10.1063/1.467498 |
0.353 |
|
| 1994 |
Sawabe K, Koga N, Morokuma K, Iwasawa Y. An ab initio molecular orbital study on adsorption at the MgO surface. II. Site dependence of hydrogen chemisorption on the (MgO)4,6,8 clusters The Journal of Chemical Physics. 101: 4819-4825. DOI: 10.1063/1.467404 |
0.331 |
|
| 1994 |
Riehl J, Musaev DG, Morokuma K. An ab initio molecular orbital study of the unimolecular dissociation reactions of di‐ and trichloroethylene The Journal of Chemical Physics. 101: 5942-5956. DOI: 10.1063/1.467311 |
0.419 |
|
| 1994 |
Amatatsu Y, Yabushita S, Morokuma K. Ab initio potential energy surfaces and trajectory studies of A‐band photodissociation dynamics: ICN*→I+CN and I*+CN The Journal of Chemical Physics. 100: 4894-4909. DOI: 10.1063/1.467209 |
0.374 |
|
| 1994 |
Riehl J, Morokuma K. An ab initio molecular orbital study of the unimolecular dissociation reactions of vinylchloride The Journal of Chemical Physics. 100: 8976-8990. DOI: 10.1063/1.466702 |
0.414 |
|
| 1994 |
Jensen JH, Morokuma K, Gordon MS. Pathways for H2 elimination from ethylene: A theoretical study The Journal of Chemical Physics. 100: 1981-1987. DOI: 10.1063/1.466550 |
0.39 |
|
| 1994 |
Nakamura M, Nakamura E, Koga N, Morokuma K. Theoretical studies of nucleophilic additions of monomeric and dimeric organometallics Journal of the Chemical Society, Faraday Transactions. 90: 1789. DOI: 10.1039/Ft9949001789 |
0.416 |
|
| 1994 |
Maseras F, Koga N, Morokuma K. Ab initio MO and MM study on the nature of [Ru(P-P)2"H3"]+ (P-P = dppb, diop, dpmb, dppe) complexes Organometallics. 13: 4008-4016. DOI: 10.1021/Om00022A043 |
0.607 |
|
| 1994 |
Musaev DG, Mebel AM, Morokuma K. An ab initio molecular orbital study of the mechanism of the rhodium(I)-catalyzed olefin hydroboration reaction Journal of the American Chemical Society. 116: 10693-10702. DOI: 10.1021/Ja00102A039 |
0.371 |
|
| 1994 |
Morokuma K, Muguruma C. Ab initio Molecular Orbital Study of the Mechanism of the Gas Phase Reaction SO3 + H2O: Importance of the Second Water Molecule Journal of the American Chemical Society. 116: 10316-10317. DOI: 10.1021/Ja00101A068 |
0.318 |
|
| 1994 |
Wakatsuki Y, Koga N, Yamazaki H, Morokuma K. Acetylene .pi.-Coordination, Slippage to .sigma.-Coordination, and 1,2-Hydrogen Migration Taking Place on a Transition Metal. The case of a Ru(II) Complex as Studied by Experiment and ab Initio Molecular Orbital Simulations Journal of the American Chemical Society. 116: 8105-8111. DOI: 10.1021/Ja00097A017 |
0.33 |
|
| 1994 |
Riehl J, Koga N, Morokuma K. Hydride Exchange Reaction in Trimetallic Clusters. An ab Initio Molecular Orbital Study of M3(CO)9(.mu.-H)3(.mu.3-CH) (M = Os, Ru) Journal of the American Chemical Society. 116: 5414-5424. DOI: 10.1021/Ja00091A053 |
0.316 |
|
| 1994 |
Hrovat DA, Morokuma K, Borden WT. The Cope rearrangement revisited again. Results of ab initio calculations beyond the CASSCF level. [Erratum to document cited in CA120:106195] Journal of the American Chemical Society. 116: 4529-4529. DOI: 10.1021/Ja00089A074 |
0.482 |
|
| 1994 |
Hrovat DA, Morokuma K, Borden WT. The cope rearrangement revisited again. Results of ab initio calculations beyond the CASSCF level Journal of the American Chemical Society. 116: 1072-1076. DOI: 10.1021/Ja00082A032 |
0.548 |
|
| 1994 |
Moc J, Morokuma K. Ab initio MO study on the periodic trends in structures and energies of hypervalent compounds: four-coordinated XH4- and XF4- anions containing a group 15 central atom (X = phosphorus, arsenic, antimony, bismuth) Inorganic Chemistry. 33: 551-560. DOI: 10.1021/Ic00081A025 |
0.336 |
|
| 1994 |
Muguruma C, Koga N, Kitaura K, Morokuma K. Potential energy surface for the ligand substitution reaction of the square-planar platinum(II) complex. Essential role of the repulsive three-body effect Chemical Physics Letters. 224: 139-144. DOI: 10.1016/0009-2614(94)00509-5 |
0.33 |
|
| 1994 |
Hashimoto K, Morokuma K. Ab initio theoretical study of ‘surface’ and ‘interior’ structures of the Na (H2O)4 cluster and its cation Chemical Physics Letters. 223: 423-430. DOI: 10.1016/0009-2614(94)00489-7 |
0.307 |
|
| 1993 |
Mebel AM, Musaev DG, Koga N, Morokuma K. Metallaboranes with Group 8 and 9 Transition Metals. Is Accurateab initioMolecular Orbital Calculation of Structure, Stability, and NMR Chemical Shifts Possible? Bulletin of the Chemical Society of Japan. 66: 3259-3270. DOI: 10.1246/Bcsj.66.3259 |
0.336 |
|
| 1993 |
Anchell JL, Morokuma K, Hess AC. An electronic structure study of H2 and CH4 interactions with MgO and Li‐doped MgO clusters The Journal of Chemical Physics. 99: 6004-6013. DOI: 10.1063/1.465899 |
0.346 |
|
| 1993 |
Musaev DG, Morokuma K, Koga N. Abinitiomolecular orbital study of electronic and geometrical structures of MCH+2and MSiH+2complexes (M=Co, Rh, and Ir) The Journal of Chemical Physics. 99: 7859-7872. DOI: 10.1063/1.465664 |
0.356 |
|
| 1993 |
Yamashita K, Morokuma K, Leforestier C. Theoretical study of the highly vibrationally excited states of FHF−:Abinitiopotential energy surface and hyperspherical formulation The Journal of Chemical Physics. 99: 8848-8855. DOI: 10.1063/1.465553 |
0.372 |
|
| 1993 |
Ohsaku M, Koga N, Morokuma K. Triplet–singlet intersystem crossing as the second step of the cycloaddition of triplet penta-1,4-diene. An ab initio MO study Journal of the Chemical Society-Perkin Transactions 1. 71-74. DOI: 10.1039/P29930000071 |
0.353 |
|
| 1993 |
Riehl JF, Koga N, Morokuma K. Ab initio molecular orbital study of the electronic structure and the rotational barrier of benzene in the helicopter complex Os3(CO)9(C6H6) Organometallics. 12: 4788-4798. DOI: 10.1021/Om00036A019 |
0.336 |
|
| 1993 |
Endo J, Koga N, Morokuma K. Theoretical study on hydrozirconation Organometallics. 12: 2777-2787. DOI: 10.1021/Om00031A053 |
0.306 |
|
| 1993 |
Itagaki H, Koga N, Morokuma K, Saito Y. An ab initio molecular orbital study on two possible stereochemical reaction paths for methanol dehydrogenation with Ru(OAc)Cl(PEtPh2)3 Organometallics. 12: 1648-1654. DOI: 10.1021/Om00029A024 |
0.385 |
|
| 1993 |
Nakamura M, Nakamura E, Koga N, Morokuma K. Theoretical studies on the reaction of solvated methyllithium open dimer with aldehydes Journal of the American Chemical Society. 115: 11016-11017. DOI: 10.1021/Ja00076A080 |
0.471 |
|
| 1993 |
Maseras F, Li XK, Koga N, Morokuma K. An ab initio molecular orbital study of the [Os(PR3)3H4] system. Peeking into the peculiarities of seven-coordination Journal of the American Chemical Society. 115: 10974-10980. DOI: 10.1021/Ja00076A064 |
0.66 |
|
| 1993 |
Maseras F, Koga N, Morokuma K. Ab initio molecular orbital characterization of the [Os(PR3)3"H5"]+ complex Journal of the American Chemical Society. 115: 8313-8320. DOI: 10.1021/Ja00071A045 |
0.627 |
|
| 1993 |
Koga N, Morokuma K. Silicon-hydrogen, silicon-silicon, and carbon-hydrogen bond activation by coordinatively unsaturated rhodium phosphine RhCl(PH3)2: ab initio molecular orbital study Journal of the American Chemical Society. 115: 6883-6892. DOI: 10.1021/Ja00068A053 |
0.352 |
|
| 1993 |
Nakamura E, Nakamura M, Miyachi Y, Koga N, Morokuma K. Theoretical studies on carbometalation of cyclopropene. Transition structures of addition of methyl anion, methyllithium, methylcopper, and Me2Cu- and origin of the high reactivity of the strained double bond Journal of the American Chemical Society. 115: 99-106. DOI: 10.1021/Ja00054A015 |
0.475 |
|
| 1993 |
Koga N, Sameshima K, Morokuma K. Ab initio MO calculations of electronic coupling matrix elements on model systems for intramolecular electron transfer, hole transfer, and triplet energy transfer: distance dependence and pathway in electron transfer and relationship of triplet energy transfer with electron and hole transfer The Journal of Physical Chemistry. 97: 13117-13125. DOI: 10.1021/J100152A014 |
0.337 |
|
| 1993 |
Musaev DG, Morokuma K, Koga N, Nguyen KA, Gordon MS, Cundari TR. Ab initio study of the molecular and electronic structure of CoCH2+ and of the reaction mechanism of methylenecobalt(1+) + hydrogen The Journal of Physical Chemistry. 97: 11435-11444. DOI: 10.1021/J100146A016 |
0.557 |
|
| 1993 |
Mebel AM, Musaev DG, Morokuma K. Ab initio molecular orbital study of mechanisms of the reaction of diborane with hydrogen sulfide The Journal of Physical Chemistry. 97: 7543-7552. DOI: 10.1021/J100131A025 |
0.363 |
|
| 1993 |
Musaev DG, Koga N, Morokuma K. Ab initio molecular orbital study of the electronic and geometric structure of methylenerhodium(1+) and the reaction mechanism: RhCH2+ + H2 .fwdarw. Rh+ + CH4 The Journal of Physical Chemistry. 97: 4064-4075. DOI: 10.1021/J100118A022 |
0.396 |
|
| 1993 |
Fukunaga H, Morokuma K. Cluster and solution simulation of formaldehyde-water complexes and solvent effect on formaldehyde 1(n,.pi.*) transition The Journal of Physical Chemistry. 97: 59-69. DOI: 10.1021/J100103A013 |
0.314 |
|
| 1993 |
Koga N, Morokuma K. Ab initio study on the structure and H2 dissociation reaction of a tetrahydride-bridged dinuclear Ru complex, (C5H5)Ru(μ-H)4Ru(C5H5) Journal of Molecular Structure. 300: 181-189. DOI: 10.1016/0022-2860(93)87016-3 |
0.371 |
|
| 1993 |
Mebel AM, Musaev DG, Morokuma K. An alternative mechanism of BH2SH formation in the reaction of B2H6 with SH2: concerted elimination of BH3 and H2 from H2S ·B2H6. Ab initio MO study Chemical Physics Letters. 216: 313-318. DOI: 10.1016/0009-2614(93)90101-6 |
0.351 |
|
| 1993 |
Moc J, Dorigo AE, Morokuma K. Transition structures for H2 elimination from XH4 hypervalent species (X = S, Se and Te). Ab initio MO study Chemical Physics Letters. 204: 65-72. DOI: 10.1016/0009-2614(93)85606-O |
0.347 |
|
| 1993 |
Mebel AM, Musaev DG, Morokuma K. Ab initio molecular orbital study of structure and NMR 11B chemical shifts of Lewis base adducts of CO, NH3, PF3, and PH3 with small nido-boranes, B3H7 and B4H8 Chemical Physics Letters. 214: 69-76. DOI: 10.1016/0009-2614(93)85457-Y |
0.351 |
|
| 1993 |
Koga N, Morokuma K. Ab initio MO calculation of (η2-C60)Pt(PH3)2. Electronic structure and interaction between C60 and Pt Chemical Physics Letters. 202: 330-334. DOI: 10.1016/0009-2614(93)85287-X |
0.328 |
|
| 1993 |
Musaev DG, Morokuma K. Ab Initio Molecular Orbital Study of Electronic and Geometrical Structures of MCH2+Complex and its Reactivity with H2, Where M = Co, Rh, and Ir Israel Journal of Chemistry. 33: 307-316. DOI: 10.1002/Ijch.199300037 |
0.305 |
|
| 1992 |
Sawabe K, Koga N, Morokuma K, Iwasawa Y. An ab initio molecular orbital study on adsorption at the MgO surface. I. H2 chemisorption on the (MgO)4 cluster The Journal of Chemical Physics. 97: 6871-6879. DOI: 10.1063/1.463640 |
0.344 |
|
| 1992 |
Kawamura-Kuribayashi H, Koga N, Morokuma K. An ab initio MO and MM study of homogeneous olefin polymerization with silylene-bridged zirconocene catalyst and its regio- and stereoselectivity Journal of the American Chemical Society. 114: 8687-8694. DOI: 10.1021/Ja00048A049 |
0.328 |
|
| 1992 |
Nakamura E, Miyachi Y, Koga N, Morokuma K. Theoretical studies of heteroatom-directed carbometalation. Addition of methylcopper, dimethylcopper anion, and methyllithium to substituted acetylenes Journal of the American Chemical Society. 114: 6686-6692. DOI: 10.1021/Ja00043A011 |
0.483 |
|
| 1992 |
Kawamura-Kuribayashi H, Koga N, Morokuma K. An ab initio MO study on ethylene and propylene insertion into the titanium-methyl bond in CH3TiCl2+ as a model of homogeneous olefin polymerization Journal of the American Chemical Society. 114: 2359-2366. DOI: 10.1021/Ja00033A010 |
0.39 |
|
| 1992 |
Koga N, Morokuma K. Ab initio MO study of the C60 anion radical: the Jahn-Teller distortion and electronic structure Chemical Physics Letters. 196: 191-196. DOI: 10.1016/0009-2614(92)85952-7 |
0.337 |
|
| 1992 |
Yamashita K, Morokuma K, Le Quéré F, Leforestier C. New ab initio potential surfaces and three-dimensional quantum dynamics for transition state spectroscopy in ozone photodissociation Chemical Physics Letters. 191: 515-520. DOI: 10.1016/0009-2614(92)85582-U |
0.341 |
|
| 1992 |
Maseras F, Morokuma K. Application of the natural population analysis to transition-metal complexes. Should the empty metal p orbitals be included in the valence space? Chemical Physics Letters. 195: 500-504. DOI: 10.1016/0009-2614(92)85551-K |
0.626 |
|
| 1991 |
Yamashita K, Morokuma K. Erratum: Ab initio study of transition state spectroscopy: ClHCl− photodetachment spectrum [J. Chem. Phys. 93, 3716 (1990)] The Journal of Chemical Physics. 94: 831-831. DOI: 10.1063/1.460753 |
0.303 |
|
| 1991 |
Amatatsu Y, Morokuma K, Yabushita S. Ab initio potential energy surfaces and trajectory studies of A‐band photodissociation dynamics: CH3I*→CH3+I and CH3+I* The Journal of Chemical Physics. 94: 4858-4876. DOI: 10.1063/1.460571 |
0.323 |
|
| 1991 |
Kamiya K, Morokuma K. Potential energy surface for unimolecular dissociation and rearrangement reactions of the ground electronic state of HFCO The Journal of Chemical Physics. 94: 7287-7298. DOI: 10.1063/1.460213 |
0.388 |
|
| 1991 |
Koga N, Morokuma K. Structure of the dinuclear rhodium complex (Cp*Rh)2(CH3)2(.mu.-CH2)2 and the CC coupling reaction of its model complexes. An ab initio MO study Organometallics. 10: 946-954. DOI: 10.1021/Om00050A028 |
0.319 |
|
| 1991 |
Nakamura E, Yamago S, Ejiri S, Dorigo AE, Morokuma K. Reversible generation of trimethylenemethanes by mild thermolysis of dialkoxymethylenecyclopropanes Journal of the American Chemical Society. 113: 3183-3184. DOI: 10.1021/Ja00008A063 |
0.411 |
|
| 1991 |
Morokuma K, Borden WT. Ab Initio Calculations on (H3P)2Pt(C2H4). The Effect of Alkene Pyramidalization on Internal Rotation and Alkene Binding Energies Journal of the American Chemical Society. 113: 1912-1914. DOI: 10.1021/Ja00006A007 |
0.526 |
|
| 1991 |
Koga N, Morokuma K. Ab initio molecular orbital studies of catalytic elementary reactions and catalytic cycles of transition-metal complexes Chemical Reviews. 91: 823-842. DOI: 10.1021/Cr00005A010 |
0.347 |
|
| 1990 |
Yamashita K, Morokuma K. Ab initio study of transition state spectroscopy: ClHCl− photodetachment spectrum The Journal of Chemical Physics. 93: 3716-3717. DOI: 10.1063/1.458802 |
0.333 |
|
| 1990 |
Weis B, Rosmus P, Yamashita K, Morokuma K. Theoretical potential energy and electric dipole moment functions of HCF (X 1A’ and a 3A‘) The Journal of Chemical Physics. 92: 6635-6644. DOI: 10.1063/1.458301 |
0.329 |
|
| 1990 |
Yamashita K, Morokuma K, Shiraishi Y, Kusunoki I. Ab initio potential energy surfaces of charge‐transfer reactions: F++CO→F+CO+ The Journal of Chemical Physics. 92: 2505-2516. DOI: 10.1063/1.457942 |
0.327 |
|
| 1990 |
Hrovat DA, Borden WT, Vance RL, Rondan NG, Houk KN, Morokuma K. Ab initio calculation of the effects of cyano substituents on the Cope rearrangement Journal of the American Chemical Society. 112: 2018-2019. DOI: 10.1021/ja00161a067 |
0.467 |
|
| 1990 |
Hrovat DA, Borden WT, Vance RL, Rondan NG, Houk KN, Morokuma K. Ab initio calculations of the effects of cyano substituents on the cope rearrangement Journal of the American Chemical Society. 112: 2018-2019. DOI: 10.1021/Ja00161A067 |
0.529 |
|
| 1990 |
Coolidge MB, Yamashita K, Morokuma K, Borden WT. Ab initio MCSCF and CI calculations of the singlet-triplet energy differences in oxyallyl and in dimethyloxyallyl Journal of the American Chemical Society. 112: 1751-1754. DOI: 10.1021/Ja00161A015 |
0.517 |
|
| 1990 |
Koga N, Morokuma K. Ab initio potential energy surface and electron correlation effect in CH activation of methane by coordinatively unsaturated chlorodiphosphinerhodium(I) The Journal of Physical Chemistry. 94: 5454-5462. DOI: 10.1021/J100377A007 |
0.361 |
|
| 1990 |
Sakaki S, Koga N, Morokuma K. Ab initio MO and SD-CI study of (carbon dioxide)bis(phosphine)nickel. Electron correlation effects on geometry, binding energy, and electronic structure Inorganic Chemistry. 29: 3110-3116. DOI: 10.1021/Ic00342A011 |
0.325 |
|
| 1990 |
Yabushita S, Morokuma K. Ab initio potential energy surfaces for rotational excitation of CN product in the A-band photodissociation of ICN Chemical Physics Letters. 175: 518-524. DOI: 10.1016/0009-2614(90)85574-V |
0.325 |
|
| 1990 |
Yamashita K, Morokuma K. Theoretical study of laser-catalyzed Na+HCl reaction: A possibility of transition state spectroscopy Chemical Physics Letters. 169: 263-268. DOI: 10.1016/0009-2614(90)85198-L |
0.328 |
|
| 1989 |
Yamashita K, Morokuma K. A theoretical study of transition state spectroscopy: Laser dressed potential energy surface and surface hopping trajectory calculations on K+NaCl and Na+KCl The Journal of Chemical Physics. 91: 7477-7489. DOI: 10.1063/1.457272 |
0.313 |
|
| 1989 |
Dorigo AE, Morokuma K. Theoretical studies of the role of complexation in the conjugate addition of dialkylcuprates to electron-deficient CC bonds. Influence on the stereochemistry of the reaction Journal of the Chemical Society, Chemical Communications. 1884-1886. DOI: 10.1039/C39890001884 |
0.378 |
|
| 1989 |
Dorigo AE, Morokuma K. Theoretical studies of nucleophilic additions of organocopper reagents to acrolein. Rationalization of the differences in regioselectivity in the reactions of methylcopper and methyllithium Journal of the American Chemical Society. 111: 4635-4643. DOI: 10.1021/Ja00195A017 |
0.319 |
|
| 1989 |
Yamaguchi T, Sasaki Y, Nagasawa A, Ito T, Koga N, Morokuma K. Facile regioselective ligand substitution for the in-plane bridging acetates in octakis(.mu.-acetato-O,O')tetraplatinum(II) Inorganic Chemistry. 28: 4311-4312. DOI: 10.1021/Ic00323A004 |
0.313 |
|
| 1989 |
Ohno K, Moroküma K, Hosoya H, Hirota F, Iwata S, Osamura Y, Kashiwagi H, Kitaura K, Yamamoto S, Nnakatsuji H, Obara S, Tanaka K, Togasi M, Yamabe S. Quantum chemistryliterature data base supplement 8 Journal of Molecular Structure: Theochem. 203: 1-4. DOI: 10.1016/0166-1280(89)85084-5 |
0.423 |
|
| 1988 |
Morokuma K, Borden WT, Hrovat DA. Chair and boat transition states for the Cope rearrangement. A CASSCF study Journal of the American Chemical Society. 110: 4474-4475. DOI: 10.1021/Ja00221A092 |
0.483 |
|
| 1988 |
Yamashita K, Morokuma K. Theoretical study of the absorption process during chemical reactions: potential surface and classical trajectory study on potassium + sodium chloride The Journal of Physical Chemistry. 92: 3109-3116. DOI: 10.1021/J100322A021 |
0.305 |
|
| 1988 |
Ohno K, Morokuma K, Hosoya H, Hirota F, Iwata S, Osamura Y, Kashigawa H, Yamamoto S, Kitaura K, Nakatsuji H, Obara S, Tanaka K, Togasi M, Yamabe S. Quantum chemistry literature data base supplement 7 bibliography of ab initio calculation for 1987 Journal of Molecular Structure: Theochem. 182: 5-11. DOI: 10.1016/0166-1280(88)87037-4 |
0.498 |
|
| 1988 |
Yabushita S, Morokuma K. Potential energy surfaces for rotational excitation of CH3 product in photodissociation of CH3I Chemical Physics Letters. 153: 517-521. DOI: 10.1016/0009-2614(88)85253-9 |
0.323 |
|
| 1988 |
Morokuma K, Borden WT, Hrovat DA. Chair and boat transition states for the cope rearrangement. A CASSCF study [42] Journal of the Chemical Society. 110: 4474-4475. |
0.415 |
|
| 1987 |
KOGA N, MOROKUMA K. Theoretical elucidation of reaction mechanisms of transition metal complex catalysts using the molecular orbital method. Journal of Synthetic Organic Chemistry, Japan. 45: 1055-1064. DOI: 10.5059/Yukigoseikyokaishi.45.1055 |
0.406 |
|
| 1987 |
Sakai S, Morokuma K. Theoretical studies on the acetylene-vinylidene rearrangement with a metal atom (lithium, beryllium, boron, sodium, magnesium, and aluminum) The Journal of Physical Chemistry. 91: 3661-3667. DOI: 10.1021/J100297A040 |
0.357 |
|
| 1987 |
Yamashita K, Morokuma K. AB initio calculations of the dipole moments in low-lying electronic states of the ccn radical Chemical Physics Letters. 140: 345-348. DOI: 10.1016/0009-2614(87)80744-3 |
0.343 |
|
| 1987 |
Morokuma K, Sugeta H. Ab initio derivative calculation of vibrational circular dichroism Chemical Physics Letters. 134: 23-26. DOI: 10.1016/0009-2614(87)80006-4 |
0.303 |
|
| 1986 |
Arafune J, Koga N, Morokuma K, Watanabe T. Estimates of Molecular Effects on the Neutrino Mass Determination by Triton β Decay Journal of the Physical Society of Japan. 55: 3806-3812. DOI: 10.1143/Jpsj.55.3806 |
0.316 |
|
| 1986 |
Nagaoka S, Takemura T, Baba H, Koga N, Morokuma K. Ab initio study on the low-lying triplet states of chlorobenzene The Journal of Physical Chemistry. 90: 759-763. DOI: 10.1021/J100277A012 |
0.302 |
|
| 1986 |
Ohno K, Morokuma K, Hirota F, Hosoya H, Iwata S, Osamura Y, Kashigawa H, Yamamoto S, Kitaura K, Kosugi N, Nakatsuji H, Obara S, Tanaka K, Togasi M, Yamabe S. Quantum chemistry literature data base supplement 5 bibliography of ab initio calculations for 1985 Journal of Molecular Structure: Theochem. 148: 184-189. DOI: 10.1016/0166-1280(86)85017-5 |
0.498 |
|
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