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Keiji Morokuma, Ph.D. - Publications

Affiliations: 
Fukui institute University of Kyoto, Kyōto-shi, Kyōto-fu, Japan 
Area:
Theoretical Chemistry

407 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

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  0.332
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  0.335
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  0.504
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  0.335
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  0.758
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  0.639
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  0.303
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  0.32
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  0.792
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  0.784
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  0.799
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  0.73
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  0.71
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  0.805
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  0.497
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 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  0.354
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  0.34
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  0.809
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  0.383
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  0.366
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  0.747
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  0.52
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  0.765
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  0.737
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  0.343
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  0.53
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  0.321
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  0.754
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  0.735
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  0.745
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  0.762
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  0.331
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  0.693
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  0.695
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  0.441
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  0.719
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  0.695
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  0.601
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 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  0.301
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  0.448
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  0.525
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  0.35
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  0.704
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  0.346
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 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  0.53
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  0.532
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  0.532
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  0.525
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  0.524
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  0.698
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  0.518
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  0.586
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  0.514
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  0.515
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  0.594
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  0.609
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  0.555
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  0.343
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  0.323
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  0.543
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  0.377
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  0.429
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  0.437
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  0.613
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  0.334
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  0.749
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  0.485
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  0.707
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  0.307
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  0.591
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  0.345
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  0.358
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  0.509
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  0.62
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  0.589
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  0.315
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  0.493
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  0.529
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  0.494
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  0.512
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  0.43
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  0.329
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  0.5
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  0.438
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  0.527
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  0.534
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  0.344
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  0.55
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  0.503
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  0.437
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  0.307
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  0.306
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  0.51
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  0.528
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  0.535
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  0.547
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  0.468
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  0.532
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  0.354
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  0.329
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  0.543
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  0.334
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  0.568
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  0.325
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  0.394
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  0.322
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  0.301
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  0.469
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  0.549
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  0.465
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  0.53
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  0.522
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  0.518
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  0.552
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  0.54
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  0.313
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  0.544
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  0.384
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  0.45
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  0.341
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  0.367
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  0.651
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  0.315
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  0.471
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  0.53
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  0.71
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  0.555
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  0.581
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  0.766
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  0.62
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  0.619
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  0.626
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
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  0.685
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  0.474
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  0.796
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  0.529
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  0.696
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  0.798
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  0.677
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  0.325
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  0.337
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  0.633
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  0.539
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  0.521
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  0.773
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  0.701
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  0.676
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  0.317
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  0.694
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  0.359
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  0.344
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  0.329
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  0.65
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  0.788
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  0.305
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  0.403
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  0.4
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  0.552
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  0.564
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  0.303
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  0.73
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  0.48
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  0.778
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  0.361
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  0.8
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  0.356
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
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  0.681
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  0.488
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  0.329
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  0.313
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  0.416
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  0.386
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  0.697
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  0.649
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  0.377
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
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  0.791
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  0.533
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  0.665
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  0.616
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  0.417
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  0.389
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  0.386
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  0.616
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
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  0.705
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  0.718
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  0.577
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  0.7
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
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+  0.525
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  0.653
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  0.706
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  0.695
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  0.791
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  0.721
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  0.801
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  0.592
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  0.652
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  0.66
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  0.319
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  0.389
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  0.313
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  0.556
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  0.786
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  0.508
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  0.61
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 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  0.536
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  0.323
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  0.639
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  0.788
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  0.335
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  0.531
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  0.575
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  0.644
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  0.794
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  0.569
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  0.64
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  0.653
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  0.58
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  0.655
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  0.355
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  0.557
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  0.632
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  0.368
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  0.734
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  0.564
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  0.62
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  0.809
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  0.31
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  0.321
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  0.307
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
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  0.664
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  0.596
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  0.603
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  0.554
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  0.609
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  0.599
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  0.553
1998 Morokuma K, Cui Q, Liu Z. Potential-energy surfaces and their dynamic implications Faraday Discussions. 110: 71-89. DOI: 10.1039/A801186I  0.652
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  0.566
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  0.56
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  0.565
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  0.367
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  0.324
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  0.562
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  0.641
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  0.345
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  0.546
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  0.311
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  0.566
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  0.382
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  0.636
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  0.606
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  0.599
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  0.36
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  0.321
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  0.354
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  0.58
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  0.679
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  0.321
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  0.337
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  0.652
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  0.587
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  0.369
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  0.654
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  0.667
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  0.343
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  0.308
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  0.314
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  0.446
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  0.336
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  0.336
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  0.353
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  0.323
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  0.555
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  0.521
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  0.305
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  0.635
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  0.337
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  0.383
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  0.321
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  0.37
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  0.404
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  0.612
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  0.356
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  0.322
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  0.305
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  0.481
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  0.537
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  0.319
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  0.325
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  0.339
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  0.324
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  0.366
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  0.463
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  0.658
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  0.629
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  0.338
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  0.467
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  0.325
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  0.546
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  0.347
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  0.375
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  0.353
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  0.337
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  0.337
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  0.317
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  0.332
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  0.318
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  0.473
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  0.372
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  0.326
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  0.629
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  0.309
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  0.412
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  0.518
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  0.459
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  0.521
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  0.509
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  0.345
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  0.314
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  0.306
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  0.43
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 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  0.493
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  0.386
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  0.306
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  0.493
1986 Kamiya K, Morokuma K. Potential energy surface and reaction mechanism for the ion-molecule reaction: CH4 + CH4+ → CH3 + CH5+ Chemical Physics Letters. 123: 331-336. DOI: 10.1016/0009-2614(86)80082-3  0.334
1985 Nishimura Y, Tsuboi M, Kato S, Morokuma K. In-Plane Vibrational Modes of Guanine from an abInitioMO Calculation Bulletin of the Chemical Society of Japan. 58: 638-645. DOI: 10.1246/Bcsj.58.638  0.536
1985 Yoon BJ, Morokuma K, Davidson ER. Structure of ice Ih. Ab initio two‐ and three‐body water–water potentials and geometry optimization The Journal of Chemical Physics. 83: 1223-1231. DOI: 10.1063/1.449435  0.311
1985 Koga N, Morokuma K. Alkyl migration or carbonyl migration? Ab initio MO study of reaction mechanism for carbonyl insertion of palladium complex Journal of the American Chemical Society. 107: 7230-7231. DOI: 10.1021/Ja00310A107  0.344
1984 Morokuma K, Ohta K, Koga N, Obara S, Davidson ER. Potential-energy surfaces for chemical reactions. Dimerization of CH2 and SiH2, the S N2 reaction in gas-phase clusters and CH activation in transition-metal complexes Faraday Symposia of the Chemical Society. 19: 49. DOI: 10.1039/Fs9841900049  0.378
1984 Osamura Y, Borden WT, Morokuma K. Structure and stability of oxyallyl. An MCSCF study Journal of the American Chemical Society. 106: 5112-5115. DOI: 10.1021/Ja00330A013  0.496
1984 Osamura Y, Kato S, Morokuma K, Feller D, Davidson ER, Borden WT. Ab initio calculation of the transition state for the Cope rearrangement Journal of the American Chemical Society. 106: 3362-3363. DOI: 10.1021/Ja00323A055  0.515
1984 Lohr LL, Schlegel HB, Morokuma K. Theoretical studies of the gas-phase proton affinities of molecules containing phosphorus-carbon multiple bonds The Journal of Physical Chemistry. 88: 1981-1987. DOI: 10.1021/J150654A013  0.311
1984 Osamura Y, Kato S, Morokuma K, Feller D, Davidson ER, Borden WT. Ab Initio Calculation Of The Transition State For The Cope Rearrangement Cheminform. 15. DOI: 10.1002/Chin.198436075  0.518
1984 Osamura Y, Kato S, Morokuma K, Feller D, Davidson ER, Borden WT. Ab initio calculation of the transition state for the Cope rearrangement Journal of the American Chemical Society. 106: 3362-3363.  0.455
1983 Nishimura Y, Mizuguchi T, Tsuji M, Obara S, Morokuma K. Theoretical studies on low‐lying electronic states of the CCl+, SiCl+, and GeCl+ ions The Journal of Chemical Physics. 78: 7260-7264. DOI: 10.1063/1.444714  0.563
1983 Kato S, Morokuma K, Feller D, Davidson ER, Borden WT. Ab initio study of m-benzoquinodimethane Journal of the American Chemical Society. 105: 1791-1795. DOI: 10.1021/Ja00345A018  0.467
1983 Kato S, Morokuma K, Feller D, Davidson ER, Borden WT. Ab initio study of m-benzoquinodimethane Journal of the American Chemical Society. 105: 1791-1795.  0.398
1982 Ohno K, Morokuma K, Hirota F, Hosoya H, Iwata S, Kashiwagi H, Obara S, Osamura Y, Yamamoto S, Kosugi N, Nishimoto K, Tanaka K, Togasi M, Yamabe S. Quantum chemistry literature data base — Bibliography of ab initio calculations for 1981 Journal of Molecular Structure. 91: 1-11. DOI: 10.1016/0022-2860(82)90176-4  0.489
1981 Nishimura Y, Tsuboi M, Kato S, Morokuma K. In-plane vibrational modes in the uracil molecule from an ab initio MO calculation Journal of the American Chemical Society. 103: 1354-1358. DOI: 10.1021/Ja00396A009  0.538
1981 NISHIMURA Y, TSUBOI M, KATO S, MOROKUMA K. ChemInform Abstract: IN-PLANE VIBRATIONAL MODES IN THE URACIL MOLECULE FROM AN AB INITIO MO CALCULATION Chemischer Informationsdienst. 12. DOI: 10.1002/chin.198127050  0.486
1980 Morokuma K, Kato S, Hirao K. Substitution effect on formaldehyde photochemistry. Potential surface characteristics of HFCO The Journal of Chemical Physics. 72: 6800-6802. DOI: 10.1063/1.439171  0.529
1980 Osamura Y, Yamabe S, Hirota F, Hosoya H, Iwata S, Kashiwagi H, Morokuma K, Togasi M, Obara S, Tanaka K, Ohno K. QCLDB?Quantum chemistry literature data base?a trial International Journal of Quantum Chemistry. 18: 393-396. DOI: 10.1002/Qua.560180208  0.473
1980 MOROKUMA K, KATO S, HIRAO K. ChemInform Abstract: SUBSTITUTION EFFECT ON FORMALDEHYDE PHOTOCHEMISTRY. POTENTIAL SURFACE CHARACTERISTICS OF FLUOROFORMALDEHYDE Chemischer Informationsdienst. 11. DOI: 10.1002/chin.198040123  0.395
1979 King HF, Morokuma K. Theory of the Rydberg spectrum of triatomic hydrogen The Journal of Chemical Physics. 71: 3213-3220. DOI: 10.1063/1.438768  0.323
1975 Lathan WA, Pack GR, Morokuma K. Molecular orbital studies of electron donor-acceptor complexes. II. Carbonyl cyanide-benzene complex and dispersion energy contribution Journal of the American Chemical Society. 97: 6624-6628. DOI: 10.1021/Ja00856A004  0.305
1975 Iwata S, Morokuma K. Additions and Corrections - Molecular Orbital Studies of Hydrogen Bonds. V. Analysis of the Hydrogen-Bond Energy between Lower Excited States of H2CO and H2O. Journal of the American Chemical Society. 97: 4786-4786. DOI: 10.1021/Ja00849A601  0.498
1975 Iwata S, Morokuma K. Molecular orbital studies of hydrogen bonds. VI. Origin of red shift of .pi.-.pi.* transitions. trans-Acrolein-water complex Journal of the American Chemical Society. 97: 966-970. DOI: 10.1021/Ja00838A002  0.497
1975 Iwata S, Morokuma K. Molecular Orbital Studies Of Hydrogen Bonds Part 6, Origin Of Red Shift Of Pi‐Pi(*) Transitions, Trans‐Acrolein‐Water Complex Cheminform. 6. DOI: 10.1002/Chin.197520092  0.498
1974 Morokuma K, Freed KF. Exactly solvable model for nonradiative decay with variable coupling strength The Journal of Chemical Physics. 61: 4342-4348. DOI: 10.1063/1.1681741  0.424
1974 IWATA S, MOROKUMA K. ChemInform Abstract: MOLECULAR ORBITAL STUDIES OF HYDROGEN BONDS PART 5, ANALYSIS OF THE HYDROGEN-BOND BETWEEN LOWER EXCITED STATES OF H2CO AND H2O Chemischer Informationsdienst. 5. DOI: 10.1002/Chin.197404101  0.488
1973 Barg GD, Fremerey H, Toennies JP, Balint-Kurti GG, Johnson BR, Pattengill MD, Polanyi JC, Marcus RA, Gilbert RG, George TF, Bosanac S, Simons JP, Freed KF, Miller WH, Schreiber JL, ... ... Morokuma K, et al. General discussion Faraday Discussions of the Chemical Society. 55: 59-79. DOI: 10.1039/Dc9735500059  0.306
1973 Iwata S, Morokuma K. Molecular orbital studies of hydrogen bonds. V. Analysis of the hydrogen-bond energy between lower excited states of formaldehyde and water Journal of the American Chemical Society. 95: 7563-7575. DOI: 10.1021/Ja00804A005  0.493
1971 Morokuma K, Karplus M. Collision Dynamics and the Statistical Theories of Chemical Reactions. II. Comparison of Reaction Probabilities The Journal of Chemical Physics. 55: 63-75. DOI: 10.1063/1.1675562  0.586
1969 Morokuma K, Eu BC, Karplus M. Collision Dynamics and the Statistical Theories of Chemical Reactions. I. Average Cross Section from Transition‐State Theory The Journal of Chemical Physics. 51: 5193-5203. DOI: 10.1063/1.1671933  0.476
1968 Morokuma K, Pedersen L. Molecular‐Orbital Studies of Hydrogen Bonds. An Ab Initio Calculation for Dimeric H2O The Journal of Chemical Physics. 48: 3275-3282. DOI: 10.1063/1.1669604  0.627
1968 Morokuma K, Pedersen L, Karplus M. Structure of CH3 and CF3 The Journal of Chemical Physics. 48: 4801-4802. DOI: 10.1063/1.1668076  0.696
1967 Pedersen L, Morokuma K. Ab InitioCalculations of the Barriers to Internal Rotation of CH3CH3, CH3NH2, CH3OH, N2H4, H2O2, and NH2OH The Journal of Chemical Physics. 46: 3941-3947. DOI: 10.1063/1.1840468  0.668
1967 Morokuma K, Pedersen L, Karplus M. Vibrational vs. translational activation in the H2,H2 and H2,D2 exchange reactions Journal of the American Chemical Society. 89: 5064-5065. DOI: 10.1021/Ja00995A055  0.707
1966 YONEZAWA T, KONISHI H, KATO H, MOROKUMA K, FUKUI K. The Electronic Structure of Several Reaction Intermediates The Journal of the Society of Chemical Industry, Japan. 69: 869-874. DOI: 10.1246/Nikkashi1898.69.5_869  0.576
1965 Kato H, Morokuma K, Yonezawa T, Fukui K. A Molecular Orbitals Study of the Nucleophilic Substitution in Methyl Chloride Bulletin of the Chemical Society of Japan. 38: 1749-1757. DOI: 10.1246/Bcsj.38.1749  0.596
1965 Morokuma K, Kato H, Yonezawa T, Fukui K. A Molecular Orbital Treatment of Hydrogen Bonds. I. Preliminary Results Bulletin of the Chemical Society of Japan. 38: 1263-1270. DOI: 10.1246/Bcsj.38.1263  0.591
1964 Kato H, Yonezawa T, Morokuma K, Fukui K. The Electronic Structures of NO2, NO2+and NO2− Bulletin of the Chemical Society of Japan. 37: 1710-1713. DOI: 10.1246/Bcsj.37.1710  0.54
1963 Morokuma K, Kato H, Fukui K. The Electronic Structures and Antioxidizing Activities of Substituted Phenols Bulletin of the Chemical Society of Japan. 36: 541-546. DOI: 10.1246/Bcsj.36.541  0.5
1963 Morokuma K, Fukui K. The Angular Dependency of the ESR Proton Hyperfine Coupling Constant of the CH2Group Bulletin of the Chemical Society of Japan. 36: 534-540. DOI: 10.1246/Bcsj.36.534  0.451
1963 Morokuma K, Fukui K, Yonezawa T, Kato H. σ Electronic Structures and Some Physicochemical Properties of Halogenated-conjugated Hydrocarbons Bulletin of the Chemical Society of Japan. 36: 47-53. DOI: 10.1246/Bcsj.36.47  0.598
1963 Fukui K, Morokuma K, Kato H, Yonezawa T. The Polarographic Reduction and Electronic Structures of Organic Halides Bulletin of the Chemical Society of Japan. 36: 217-222. DOI: 10.1246/Bcsj.36.217  0.588
1963 Morokuma K, Ohnishi S, Masuda T, Fukui K. A Theoretical Assignment of the ESR Spectra of Cyclohexadienyl and Phenyl Radicals Bulletin of the Chemical Society of Japan. 36: 1228-1233. DOI: 10.1246/Bcsj.36.1228  0.484
1962 Fukui K, Kato H, Yonezawa T, Morokuma K, Imamura A, Nagata C. σ-Electronic Structure in Conjugated Systems Bulletin of the Chemical Society of Japan. 35: 38-45. DOI: 10.1246/Bcsj.35.38  0.577
1961 FUKUI K, NAGATA C, YONEZAWA T, MOROKUMA K, IMAMURA A. On the relation between the electronic structure and anti-tumor activity of carcinostatic compounds. Gan. 52: 1-14. PMID 13702520 DOI: 10.20772/Cancersci1959.52.1_1  0.526
1961 Yonezawa T, Kato H, Morokuma K, Fukui K. A UAO Treatment of the van der Waals Force Bulletin of the Chemical Society of Japan. 34: 747-749. DOI: 10.1246/Bcsj.34.747  0.513
1961 Fukui K, Nagata C, Yonezawa T, Morokuma K. Theoretical Reactivity Index of Addition in the “Frontier Electron Theory” Bulletin of the Chemical Society of Japan. 34: 230-232. DOI: 10.1246/Bcsj.34.230  0.547
1961 Fukui K, Morokuma K, Nagata C, Imamura A. Electronic Structure and Biochemical Activities in Diethyl Phenyl Phosphates Bulletin of the Chemical Society of Japan. 34: 1224-1227. DOI: 10.1246/Bcsj.34.1224  0.437
1961 Fukui K, Morokuma K, Yonezawa T. An Attempt to Discuss Reactivities of Excited Molecules by the Molecular Orbital Method Bulletin of the Chemical Society of Japan. 34: 1178-1184. DOI: 10.1246/Bcsj.34.1178  0.568
1961 Fukui K, Yonezawa T, Morokuma K. On cross termination in radical polymerization Journal of Polymer Science. 49: S11-S14. DOI: 10.1002/Pol.1961.1204915239  0.413
1960 Fukui K, Morokuma K, Yonezawa T, Nagata C. A Further Study of Simple LCAO MO Perturbation Treatment of Conjugated Molecules Bulletin of the Chemical Society of Japan. 33: 963-973. DOI: 10.1246/Bcsj.33.963  0.542
1960 Fukui K, Morokuma K, Nagata C. A Molecular Orbital Treatment of Phosphate Bonds of Biochemical Interest. I. Simple LCAO MO Treatment Bulletin of the Chemical Society of Japan. 33: 1214-1219. DOI: 10.1246/Bcsj.33.1214  0.447
1960 Fukui K, Morokuma K, Yonezawa T, Nagata C. Charge Transfer Mechanism of Reaction of Conjugated Molecules The Journal of Chemical Physics. 32: 1743-1747. DOI: 10.1063/1.1731014  0.573
1959 Fukui K, Morokuma K, Yonezawa T. LCAO SCF Calculation on Anthracene and Reactivity Indexes in SCF Method Bulletin of the Chemical Society of Japan. 32: 853-857. DOI: 10.1246/Bcsj.32.853  0.566
1959 Fukui K, Morokuma K, Yonezawa T. Localization Energy with Electronic Interaction Bulletin of the Chemical Society of Japan. 32: 1015-1019. DOI: 10.1246/Bcsj.32.1015  0.547
1959 Fueno T, Asada K, Morokuma K, Furukawa J. Polarographic Half-Wave Reduction Potentials of Vinyl Compounds and their Molecular Orbital Computation Bulletin of the Chemical Society of Japan. 32: 1003-1004. DOI: 10.1246/Bcsj.32.1003  0.422
1959 Fukui K, Nagata C, Yonezawa T, Kato H, Morokuma K. Novel Perturbation Theory in Simple LCAO Treatment of Conjugated Molecules—Method of Perturbed Secular Determinant The Journal of Chemical Physics. 31: 287-293. DOI: 10.1063/1.1730344  0.573
1959 Fueno T, Asada K, Morokuma K, Furukawa J. Molecular orbital considerations on the reactivities of vinyl compounds. III. Polarographic reduction Journal of Polymer Science. 40: 511-519. DOI: 10.1002/Pol.1959.1204013719  0.476
1958 Fueno T, Morokuma K, Furukawa J. Correlationo ft he LowestV acant π-Electronic Energies of Stilbene Derivatives with their Polarographic Half-Wave Reduction Potentials. Nippon Kagaku Zassi. 79: 116-122. DOI: 10.1246/Nikkashi1948.79.116  0.44
1957 Furukawa J, Tsuruta T, Mori N, Onishi A, Omae T, Morokuma K. Improvement in Dyestuff Affinity of Vinylon by Copolymerizing with N-Vinylsuccinimide Nippon Kagaku Kaishi. 60: 1188-1192. DOI: 10.1246/Nikkashi1898.60.1188  0.407
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