Keiji Morokuma, Ph.D. - Publications

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

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Year Citation  Score
2020 Iwai R, Suzuki S, Sasaki S, Sairi AS, Igawa K, Suenobu T, Morokuma K, Konishi GI. Bridged Stilbenes: AIEgens Designed via a Simple Strategy to Control the Non-radiative Decay Pathway. Angewandte Chemie (International Ed. in English). PMID 32119188 DOI: 10.1002/anie.202000943  0.32
2019 Suzuki K, Maeda S, Morokuma K. Roles of Closed- and Open-Loop Conformations in Large-Scale Structural Transitions of l-Lactate Dehydrogenase. Acs Omega. 4: 1178-1184. PMID 31459393 DOI: 10.1021/acsomega.8b02813  0.56
2019 Lee CW, Taylor BLH, Petrova GP, Patel A, Morokuma K, Houk KN, Stoltz BM. An unexpected Ireland-Claisen rearrangement cascade during the synthesis of the tricyclic core of Curcusone C: Mechanistic elucidation by trial-and-error and automatic artificial force-induced reaction (AFIR) computations. Journal of the American Chemical Society. PMID 30907087 DOI: 10.1021/jacs.9b01146  0.44
2017 Hatanaka M, Osawa A, Wakabayashi T, Morokuma K, Hasegawa M. Computational study on the luminescence quantum yields of terbium complexes with 2,2'-bipyridine derivative ligands. Physical Chemistry Chemical Physics : Pccp. PMID 29199296 DOI: 10.1039/c7cp06361j  0.32
2017 Sharma AK, Sameera WMC, Jin M, Adak L, Okuzono C, Iwamoto T, Kato M, Nakamura M, Morokuma K. DFT and AFIR Study on the Mechanism and the Origin of Enantioselectivity in Iron-Catalyzed Cross-Coupling Reactions. Journal of the American Chemical Society. PMID 29017323 DOI: 10.1021/jacs.7b05917  0.48
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  0.84
2017 Sasaki S, Suzuki S, Igawa K, Morokuma K, Konishi GI. The K-Region in Pyrenes as a Key Position to Activate Aggregation-Induced Emission: Effects of Introducing Highly Twisted N,N-Dimethylamines. The Journal of Organic Chemistry. PMID 28656764 DOI: 10.1021/acs.joc.7b00996  0.32
2017 Suzuki K, Morokuma K, Maeda S. Multistructural microiteration technique for geometry optimization and reaction path calculation in large systems. Journal of Computational Chemistry. PMID 28643353 DOI: 10.1002/jcc.24857  0.56
2017 Hatanaka M, Hirai Y, Kitagawa Y, Nakanishi T, Hasegawa Y, Morokuma K. Organic linkers control the thermosensitivity of the emission intensities from Tb(iii) and Eu(iii) in a chameleon polymer. Chemical Science. 8: 423-429. PMID 28451188 DOI: 10.1039/c6sc03006h  0.32
2017 Kano N, O'Brien NJ, Uematsu R, Ramozzi R, Morokuma K. Trihydroborates and Dihydroboranes Bearing a Pentacoordinated Phosphorus Atom: Double Ring Expansion To Balance the Coordination States. Angewandte Chemie (International Ed. in English). PMID 28436088 DOI: 10.1002/anie.201701718  0.32
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  0.48
2016 Takeda Y, Kuroda A, Sameera WMC, Morokuma K, Minakata S. Palladium-catalyzed regioselective and stereo-invertive ring-opening borylation of 2-arylaziridines with bis(pinacolato)diboron: experimental and computational studies. Chemical Science. 7: 6141-6152. PMID 30034753 DOI: 10.1039/c6sc01120a  0.44
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  0.68
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  0.56
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  1
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  1
2016 Maeda S, Harabuchi Y, Takagi M, Taketsugu T, Morokuma K. Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces. Chemical Record (New York, N.Y.). PMID 27258568 DOI: 10.1002/tcr.201600043  0.56
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  1
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  1
2016 Pomogaeva AV, Morokuma K, Timoshkin AY. Trimeric cluster of lithium amidoborane-the smallest unit for the modeling of hydrogen release mechanism. Journal of Computational Chemistry. PMID 26854644 DOI: 10.1002/jcc.24316  0.92
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  0.92
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  1
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  0.92
2015 Pomogaeva AV, Morokuma K, Timoshkin AY. Mechanisms of Hydrogen Generation from Tetrameric Clusters of Lithium Amidoborane. The Journal of Physical Chemistry. A. PMID 26693588 DOI: 10.1021/acs.jpca.5b09924  0.92
2015 Suzuki S, Maeda S, Morokuma K. Exploration of Quenching Pathway of Multiluminescent Acenes Using the GRRM Strategy With the SF-TDDFT Method. The Journal of Physical Chemistry. A. PMID 26514278 DOI: 10.1021/acs.jpca.5b07682  1
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  1
2015 Jiang J, Ramozzi R, Moteki S, Usui A, Maruoka K, Morokuma K. Mechanism of Metal-Free C-H Activation of Branched Aldehydes and Acylation of Alkenes Using Hypervalent Iodine Compound: A Theoretical Study. The Journal of Organic Chemistry. 80: 9264-71. PMID 26322862 DOI: 10.1021/acs.joc.5b01695  1
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  1
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  1
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  0.92
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  1
2015 Jiang J, Ramozzi R, Morokuma K. Rh(III) -Catalyzed C(sp(3) )H Bond Activation by an External Base Metalation/Deprotonation Mechanism: A Theoretical Study. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26100847 DOI: 10.1002/chem.201501539  1
2015 Puripat M, Ramozzi R, Hatanaka M, Parasuk W, Parasuk V, Morokuma K. The Biginelli Reaction Is a Urea-Catalyzed Organocatalytic Multicomponent Reaction. The Journal of Organic Chemistry. PMID 26066623 DOI: 10.1021/acs.joc.5b00407  1
2015 Ramozzi R, Morokuma K. Revisiting the passerini reaction mechanism: existence of the nitrilium, organocatalysis of its formation, and solvent effect. The Journal of Organic Chemistry. 80: 5652-7. PMID 25974627 DOI: 10.1021/acs.joc.5b00594  1
2015 Moteki SA, Maruyama H, Nakayama K, Li HB, Petrova G, Maeda S, Morokuma K, Maruoka K. Positive Effect of Water in Asymmetric Direct Aldol Reactions with Primary Amine Organocatalyst: Experimental and Computational Studies. Chemistry, An Asian Journal. PMID 25873417 DOI: 10.1002/asia.201500078  1
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  1
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  1
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  1
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  1
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  1
2015 Lisovenko AS, Morokuma K, Timoshkin AY. Initial gas phase reactions between Al(CH3)3/AlH3 and ammonia: theoretical study. The Journal of Physical Chemistry. A. 119: 744-51. PMID 25536172 DOI: 10.1021/jp507713b  0.92
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  0.92
2015 Jiang J, Yu JQ, Morokuma K. Mechanism and stereoselectivity of directed c(sp3)-h activation and arylation catalyzed by pd(ii) with pyridine ligand and trifluoroacetate: A computational study Acs Catalysis. 5: 3648-3661. DOI: 10.1021/cs501626n  1
2015 Hatanaka M, Morokuma K. How can fluctional chiral lanthanide (III) complexes achieve a high stereoselectivity in aqueous mukaiyama-aldol reaction? Acs Catalysis. 5: 3731-3739. DOI: 10.1021/acscatal.5b00438  1
2015 Ruiz-Barragan S, Morokuma K, Blancafort L. Conical intersection optimization using composed steps inside the ONIOM(QM:MM) scheme: CASSCF:UFF implementation with microiterations Journal of Chemical Theory and Computation. 11: 1585-1594. DOI: 10.1021/acs.jctc.5b00004  0.92
2015 Maeda S, Harabuchi Y, Ono Y, Taketsugu T, Morokuma K. Intrinsic reaction coordinate: Calculation, bifurcation, and automated search International Journal of Quantum Chemistry. 115: 258-269. DOI: 10.1002/qua.24757  0.92
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  0.8
2014 Hatanaka M, Morokuma K. Exploring the Reaction Coordinates for f-f Emission and Quenching of Lanthanide Complexes - Thermosensitivity of Terbium(III) Luminescence. Journal of Chemical Theory and Computation. 10: 4184-8. PMID 26588117 DOI: 10.1021/ct500668n  0.32
2014 Ding L, Chung LW, Morokuma K. Excited-State Proton Transfer Controls Irreversibility of Photoisomerization in Mononuclear Ruthenium(II) Monoaquo Complexes: A DFT Study. Journal of Chemical Theory and Computation. 10: 668-75. PMID 26580044 DOI: 10.1021/ct400982r  0.8
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  1
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  1
2014 Maeda S, Harabuchi Y, Taketsugu T, Morokuma K. Systematic exploration of minimum energy conical intersection structures near the Franck-Condon region. The Journal of Physical Chemistry. A. 118: 12050-8. PMID 25259835 DOI: 10.1021/jp507698m  1
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  1
2014 Petrova GP, Li HB, Maruoka K, Morokuma K. Asymmetric phase-transfer catalysis with homo- and heterochiral quaternary ammonium salts: a theoretical study. The Journal of Physical Chemistry. B. 118: 5154-67. PMID 24720781 DOI: 10.1021/jp501520g  1
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  1
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  1
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  1
2014 Ding L, Ishida N, Murakami M, Morokuma K. sp3-sp2 vs sp3-sp3 C-C site selectivity in Rh-catalyzed ring opening of benzocyclobutenol: a DFT study. Journal of the American Chemical Society. 136: 169-78. PMID 24341735 DOI: 10.1021/ja407422q  1
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  1
2014 Maeda S, Taketsugu T, Morokuma K. Exploring transition state structures for intramolecular pathways by the artificial force induced reaction method. Journal of Computational Chemistry. 35: 166-73. PMID 24186858 DOI: 10.1002/jcc.23481  1
2014 Maeda S, Hatanaka M, Uematsu R, Taketsugue T, Morokuma K. Automated search for chemical reaction pathways by the artificial force induced reaction method: Toward practical applications in synthetic organic chemistry Yuki Gosei Kagaku Kyokaishi/Journal of Synthetic Organic Chemistry. 72: 567-579. DOI: 10.5059/yukigoseikyokaishi.72.567  1
2014 Maeda S, Taketsugu T, Morokuma K, Ohno K. Anharmonic downward distortion following for automated exploration of quantum chemical potential energy surfaces Bulletin of the Chemical Society of Japan. 87: 1315-1334. DOI: 10.1246/bcsj.20140189  1
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  1
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  1
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  1
2014 Hatanaka M, Morokuma K. Exploring the reaction coordinates for f-f emission and quenching of lanthanide complexes - Thermosensitivity of terbium(III) luminescence Journal of Chemical Theory and Computation. 10: 4184-4188. DOI: 10.1021/ct500668n  1
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: 3319-3330. DOI: 10.1021/ct5003362  1
2014 Ding L, Chung LW, Morokuma K. Excited-state proton transfer controls irreversibility of photoisomerization in mononuclear ruthenium(II) monoaquo complexes: A DFT study Journal of Chemical Theory and Computation. 10: 668-675. DOI: 10.1021/ct400982r  1
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  1
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  1
2013 Harabuchi Y, Maeda S, Taketsugu T, Minezawa N, Morokuma K. Automated Search for Minimum Energy Conical Intersection Geometries between the Lowest Two Singlet States S0/S1-MECIs by the Spin-Flip TDDFT Method. Journal of Chemical Theory and Computation. 9: 4116-23. PMID 26592404 DOI: 10.1021/ct400512u  0.56
2013 Liu F, Kurashige Y, Yanai T, Morokuma K. Multireference Ab Initio Density Matrix Renormalization Group (DMRG)-CASSCF and DMRG-CASPT2 Study on the Photochromic Ring Opening of Spiropyran. Journal of Chemical Theory and Computation. 9: 4462-9. PMID 26589164 DOI: 10.1021/ct400707k  0.68
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  0.56
2013 Hatanaka M, Maeda S, Morokuma K. Sampling of Transition States for Predicting Diastereoselectivity Using Automated Search Method-Aqueous Lanthanide-Catalyzed Mukaiyama Aldol Reaction. Journal of Chemical Theory and Computation. 9: 2882-6. PMID 26583972 DOI: 10.1021/ct4002637  0.56
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  1
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  1
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  1
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  1
2013 Liu F, Morokuma K. Multiple pathways for the primary step of the spiropyran photochromic reaction: a CASPT2//CASSCF study. Journal of the American Chemical Society. 135: 10693-702. PMID 23819704 DOI: 10.1021/ja402868b  1
2013 Xiao H, Maeda S, Morokuma K. Theoretical study on the photodissociation of methylamine involving S1, T1, and S0 states. The Journal of Physical Chemistry. A. 117: 5757-64. PMID 23789818 DOI: 10.1021/jp4042952  1
2013 Krstic PS, Allain JP, Taylor CN, Dadras J, Maeda S, Morokuma K, Jakowski J, Allouche A, Skinner CH. Deuterium uptake in magnetic-fusion devices with lithium-conditioned carbon walls. Physical Review Letters. 110: 105001. PMID 23521267 DOI: 10.1103/PhysRevLett.110.105001  1
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  1
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  1
2013 Xiao H, Maeda S, Morokuma K. CASPT2 study of photodissociation pathways of ketene. The Journal of Physical Chemistry. A. 117: 7001-8. PMID 23373716 DOI: 10.1021/jp312719a  1
2013 Ding L, Chung LW, Morokuma K. Reaction mechanism of photoinduced decarboxylation of the photoactivatable green fluorescent protein: an ONIOM(QM:MM) study. The Journal of Physical Chemistry. B. 117: 1075-84. PMID 23272644 DOI: 10.1021/jp3112952  1
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  1
2013 Maeda S, Taketsugu T, Morokuma K. Exploring pathways of photoaddition reactions by artificial force induced reaction method: A case study on the paternò-büchi reaction Zeitschrift Fur Physikalische Chemie. 227: 1421-1433. DOI: 10.1524/zpch.2013.0401  1
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  1
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  1
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  1
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  1
2013 Liu F, Kurashige Y, Yanai T, Morokuma K. Multireference ab initio density matrix renormalization group (DMRG)-CASSCF and DMRG-CASPT2 study on the photochromic ring opening of spiropyran Journal of Chemical Theory and Computation. 9: 4462-4469. DOI: 10.1021/ct400707k  1
2013 Harabuchi Y, Maeda S, Taketsugu T, Minezawa N, Morokuma K. Automated search for minimum energy conical intersection geometries between the lowest two singlet states S0/S1-MECIs by the spin-flip TDDFT method Journal of Chemical Theory and Computation. 9: 4116-4123. DOI: 10.1021/ct400512u  1
2013 Hatanaka M, Maeda S, Morokuma K. Sampling of transition states for predicting diastereoselectivity using automated search method - Aqueous lanthanide-catalyzed Mukaiyama aldol reaction Journal of Chemical Theory and Computation. 9: 2882-2886. DOI: 10.1021/ct4002637  1
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. DOI: 10.1021/ct3009792  1
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  1
2012 Maeda S, Morokuma K. Toward Predicting Full Catalytic Cycle Using Automatic Reaction Path Search Method: A Case Study on HCo(CO)3-Catalyzed Hydroformylation. Journal of Chemical Theory and Computation. 8: 380-5. PMID 26596590 DOI: 10.1021/ct200829p  0.56
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  1
2012 Maeda S, Abe E, Hatanaka M, Taketsugu T, Morokuma K. Exploring Potential Energy Surfaces of Large Systems with Artificial Force Induced Reaction Method in Combination with ONIOM and Microiteration. Journal of Chemical Theory and Computation. 8: 5058-63. PMID 26593196 DOI: 10.1021/ct300633e  0.56
2012 Xiao H, Maeda S, Morokuma K. Global ab Initio Potential Energy Surfaces for Low-Lying Doublet States of NO3. Journal of Chemical Theory and Computation. 8: 2600-5. PMID 26592105 DOI: 10.1021/ct3004035  0.56
2012 Maeda S, Taketsugu T, Morokuma K. Automated Exploration of Photolytic Channels of HCOOH: Conformational Memory via Excited-State Roaming. The Journal of Physical Chemistry Letters. 3: 1900-7. PMID 26292011 DOI: 10.1021/jz300728q  0.56
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  1
2012 Timoshkin AY, Morokuma K. Novel group 13 Lewis superacids and 13-15 donor-acceptor cryptands for hydrogen activation: a theoretical study. Physical Chemistry Chemical Physics : Pccp. 14: 14911-6. PMID 23008834 DOI: 10.1039/c2cp41795b  1
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  1
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  1
2012 Anderson TM, Neiwert WA, Kirk ML, Piccoli PM, Schultz AJ, Koetzle TF, Musaev DG, Morokuma K, Cao R, Hill CL. Retraction. Science (New York, N.Y.). 337: 290. PMID 22822129 DOI: 10.1126/science.337.6092.290-a  1
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  1
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  1
2012 Sekharan S, Katayama K, Kandori H, Morokuma K. Color vision: "OH-site" rule for seeing red and green. Journal of the American Chemical Society. 134: 10706-12. PMID 22663599 DOI: 10.1021/ja304820p  1
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  1
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  1
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  1
2012 Ryazantsev MN, Altun A, Morokuma K. Color Tuning in rhodopsins: the origin of the spectral shift between the chloride-bound and anion-free forms of halorhodopsin. Journal of the American Chemical Society. 134: 5520-3. PMID 22397521 DOI: 10.1021/ja3009117  1
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  1
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  1
2012 Liu F, Morokuma K. Computational study on the working mechanism of a stilbene light-driven molecular rotary motor: sloped minimal energy path and unidirectional nonadiabatic photoisomerization. Journal of the American Chemical Society. 134: 4864-76. PMID 22329590 DOI: 10.1021/ja211441n  1
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  1
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  1
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  1
2012 Treesuwan W, Hirao H, Morokuma K, Hannongbua S. Characteristic vibration patterns of odor compounds from bread-baking volatiles upon protein binding: density functional and ONIOM study and principal component analysis. Journal of Molecular Modeling. 18: 2227-40. PMID 21952829 DOI: 10.1007/s00894-011-1227-9  1
2012 Maeda S, Ohno K, Morokuma K. Exploring multiple potential energy surfaces: Photochemistry of small carbonyl compounds Advances in Physical Chemistry. 2012. DOI: 10.1155/2012/268124  1
2012 Maeda S, Taketsugu T, Morokuma K. Automated exploration of photolytic channels of HCOOH: Conformational memory via excited-state roaming Journal of Physical Chemistry Letters. 3: 1900-1907. DOI: 10.1021/jz300728q  1
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  1
2012 Maeda S, Abe E, Hatanaka M, Taketsugu T, Morokuma K. Exploring potential energy surfaces of large systems with artificial force induced reaction method in combination with ONIOM and microiteration Journal of Chemical Theory and Computation. 8: 5058-5063. DOI: 10.1021/ct300633e  1
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  1
2012 Xiao H, Maeda S, Morokuma K. Global ab initio potential energy surfaces for low-lying doublet states of NO 3 Journal of Chemical Theory and Computation. 8: 2600-2605. DOI: 10.1021/ct3004035  1
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  1
2012 Maeda S, Morokuma K. Toward predicting full catalytic cycle using automatic reaction path search method: A case study on HCo(CO) 3-catalyzed hydroformylation Journal of Chemical Theory and Computation. 8: 380-385. DOI: 10.1021/ct200829p  1
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  1
2012 Chung LW, Hirao H, Li X, Morokuma K. The ONIOM method: Its foundation and applications to metalloenzymes and photobiology Wiley Interdisciplinary Reviews: Computational Molecular Science. 2: 327-350. DOI: 10.1002/wcms.85  1
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  1
2011 Maeda S, Morokuma K. Finding Reaction Pathways of Type A + B → X: Toward Systematic Prediction of Reaction Mechanisms. Journal of Chemical Theory and Computation. 7: 2335-2345. PMID 26606607 DOI: 10.1021/ct200290m  1
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  1
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  1
2011 Kawatsu T, Lundberg M, Morokuma K. Protein Free Energy Corrections in ONIOM QM:MM Modeling: A Case Study for Isopenicillin N Synthase (IPNS). Journal of Chemical Theory and Computation. 7: 390-401. PMID 26596161 DOI: 10.1021/ct1005592  1
2011 Maeda S, Saito R, Morokuma K. Finding Minimum Structures on the Seam of Crossing in Reactions of Type A + B → X: Exploration of Nonadiabatic Ignition Pathways of Unsaturated Hydrocarbons. The Journal of Physical Chemistry Letters. 2: 852-7. PMID 26295618 DOI: 10.1021/jz200262m  1
2011 My NH, Hirao H, Van DU, Morokuma K. Computational studies of bacterial resistance to β-lactam antibiotics: mechanism of covalent inhibition of the penicillin-binding protein 2a (PBP2a). Journal of Chemical Information and Modeling. 51: 3226-34. PMID 22129432 DOI: 10.1021/ci2004175  1
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  1
2011 Sekharan S, Yokoyama S, Morokuma K. Quantum mechanical/molecular mechanical structure, enantioselectivity, and spectroscopy of hydroxyretinals and insights into the evolution of color vision in small white butterflies. The Journal of Physical Chemistry. B. 115: 15380-8. PMID 22087641 DOI: 10.1021/jp208107r  1
2011 Chung LW, Li X, Hirao H, Morokuma K. Comparative reactivity of ferric-superoxo and ferryl-oxo species in heme and non-heme complexes. Journal of the American Chemical Society. 133: 20076-9. PMID 22047171 DOI: 10.1021/ja2084898  1
2011 Sekharan S, Morokuma K. Why 11-cis-retinal? Why not 7-cis-, 9-cis-, or 13-cis-retinal in the eye? Journal of the American Chemical Society. 133: 19052-5. PMID 22026715 DOI: 10.1021/ja208789h  1
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  1
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  1
2011 Hirao H, Morokuma K. ONIOM(DFT:MM) study of 2-hydroxyethylphosphonate dioxygenase: what determines the destinies of different substrates? Journal of the American Chemical Society. 133: 14550-3. PMID 21875082 DOI: 10.1021/ja206222f  1
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  1
2011 Hirao H, Morokuma K. [Recent progress in the theoretical studies of structure, function, and reaction of biological molecules]. Yakugaku Zasshi : Journal of the Pharmaceutical Society of Japan. 131: 1151-61. PMID 21804318 DOI: JST.JSTAGE/yakushi/131.1151  1
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  1
2011 Shuman NS, Miller TM, Friedman JF, Viggiano AA, Maeda S, Morokuma K. Temperature dependences of rate coefficients for electron catalyzed mutual neutralization. The Journal of Chemical Physics. 135: 024204. PMID 21766935 DOI: 10.1063/1.3605631  1
2011 Hirao H, Li F, Que L, Morokuma K. Theoretical study of the mechanism of oxoiron(IV) formation from H2O2 and a nonheme iron(II) complex: O-O cleavage involving proton-coupled electron transfer. Inorganic Chemistry. 50: 6637-48. PMID 21678930 DOI: 10.1021/ic200522r  1
2011 Altun A, Morokuma K, Yokoyama S. H-bond network around retinal regulates the evolution of ultraviolet and violet vision. Acs Chemical Biology. 6: 775-80. PMID 21650174 DOI: 10.1021/cb200100f  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2011 Xiao H, Maeda S, Morokuma K. Excited-state roaming dynamics in photolysis of a nitrate radical Journal of Physical Chemistry Letters. 2: 934-938. DOI: 10.1021/jz2003364  1
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  1
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  1
2011 Altun A, Bartlett RJ, Bergonzo C, Braun AR, Bylaska EJ, Daniel Crawford T, de Jong WA, Deumens E, Erik Nielsen J, Fortenberry RC, Govind N, Hayat S, Helms V, Jindal N, Johnston MA, ... ... Morokuma K, et al. Contributors Annual Reports in Computational Chemistry. 7: ix-xi. DOI: 10.1016/B978-0-444-53835-2.00017-1  1
2011 Sekharan S, Altun A, Morokuma K. Computational Chemistry of Vision in Vertebrates and Invertebrates Annual Reports in Computational Chemistry. 7: 215-233. DOI: 10.1016/B978-0-444-53835-2.00010-9  1
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  1
2011 Ando K, Morokuma K. DFT and ONIOM study on the alkylation of the lithium enolate in solution: Microsolvation cluster models for CH2=CHOLi + CH3Cl + (THF)0-6 Theoretical Chemistry Accounts. 130: 323-331. DOI: 10.1007/s00214-011-0981-1  1
2011 Kuznetsov AE, Geletii YV, Hill CL, Morokuma K, Musaev DG. The role of the heteroatom (X = SiIV, PV, and SVI) on the reactivity of {γ-[(H2O)RuIII(μ-OH)2RuIII(H2O)][X n+W10O36]}(8-n)- with the O2 molecule Theoretical Chemistry Accounts. 130: 197-207. DOI: 10.1007/s00214-011-0959-z  1
2011 Li X, Chung LW, Morokuma K. Modeling Photobiology Using Quantum Mechanics and Quantum Mechanics/Molecular Mechanics Calculations Computational Methods For Large Systems: Electronic Structure Approaches For Biotechnology and Nanotechnology. 397-433. DOI: 10.1002/9780470930779.ch12  1
2010 Maeda S, Ohno K, Morokuma K. Updated Branching Plane for Finding Conical Intersections without Coupling Derivative Vectors. Journal of Chemical Theory and Computation. 6: 1538-45. PMID 26615689 DOI: 10.1021/ct1000268  0.56
2010 Hirao H, Morokuma K. Ferric superoxide and ferric hydroxide are used in the catalytic mechanism of hydroxyethylphosphonate dioxygenase: a density functional theory investigation. Journal of the American Chemical Society. 132: 17901-9. PMID 21121666 DOI: 10.1021/ja108174d  1
2010 Bera NC, Maeda S, Morokuma K, Viggiano AA. Theoretical proton affinity and fluoride affinity of nerve agent VX. The Journal of Physical Chemistry. A. 114: 13189-97. PMID 21117653 DOI: 10.1021/jp107718w  1
2010 Li X, Chung LW, Mizuno H, Miyawaki A, Morokuma K. Competitive mechanistic pathways for green-to-red photoconversion in the fluorescent protein Kaede: a computational study. The Journal of Physical Chemistry. B. 114: 16666-75. PMID 21082854 DOI: 10.1021/jp1101779  1
2010 Nozaki K, Kusumoto S, Noda S, Kochi T, Chung LW, Morokuma K. Why did incorporation of acrylonitrile to a linear polyethylene become possible? Comparison of phosphine-sulfonate ligand with diphosphine and imine-phenolate ligands in the Pd-catalyzed ethylene/acrylonitrile copolymerization. Journal of the American Chemical Society. 132: 16030-42. PMID 20973530 DOI: 10.1021/ja104837h  1
2010 Sekharan S, Altun A, Morokuma K. QM/MM study of dehydro and dihydro β-ionone retinal analogues in squid and bovine rhodopsins: implications for vision in salamander rhodopsin. Journal of the American Chemical Society. 132: 15856-9. PMID 20964383 DOI: 10.1021/ja105050p  1
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  1
2010 Nádasdi R, Zügner GL, Farkas M, Dóbé S, Maeda S, Morokuma K. Photochemistry of methyl ethyl ketone: quantum yields and S1/S0-diradical mechanism of photodissociation. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 11: 3883-95. PMID 20957713 DOI: 10.1002/cphc.201000522  1
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  1
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  1
2010 Maeda S, Morokuma K. Communications: A systematic method for locating transition structures of A+B-->X type reactions. The Journal of Chemical Physics. 132: 241102. PMID 20590171 DOI: 10.1063/1.3457903  1
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  1
2010 Sekharan S, Morokuma K. Drawing the Retinal Out of Its Comfort Zone: An ONIOM(QM/MM) Study of Mutant Squid Rhodopsin. The Journal of Physical Chemistry Letters. 1: 668-672. PMID 20396622 DOI: 10.1021/jz100026k  1
2010 Midey AJ, Miller TM, Viggiano AA, Bera NC, Maeda S, Morokuma K. Ion chemistry of VX surrogates and ion energetics properties of VX: new suggestions for VX chemical ionization mass spectrometry detection. Analytical Chemistry. 82: 3764-71. PMID 20384284 DOI: 10.1021/ac100176r  1
2010 Kerkines IS, Morokuma K, Iordanova N, Viggiano AA. Experimental and theoretical study of the reaction of POCl(3) (-) with O(2). The Journal of Chemical Physics. 132: 044309. PMID 20113035 DOI: 10.1063/1.3299276  1
2010 Sekharan S, Altun A, Morokuma K. Photochemistry of visual pigment in a G(q) protein-coupled receptor (GPCR)--insights from structural and spectral tuning studies on squid rhodopsin. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 1744-9. PMID 20066712 DOI: 10.1002/chem.200903194  1
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  1
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  1
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  1
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  1
2010 Li X, Chung LW, Mizuno H, Miyawaki A, Morokuma K. Primary events of photodynamics in reversible photoswitching fluorescent protein dronpa Journal of Physical Chemistry Letters. 1: 3328-3333. DOI: 10.1021/jz101419p  1
2010 Maeda S, Ohno K, Morokuma K. A theoretical study on the photodissociation of acetone: Insight into the slow intersystem crossing and exploration of nonadiabatic pathways to the ground state Journal of Physical Chemistry Letters. 1: 1841-1845. DOI: 10.1021/jz100551y  1
2010 Hirao H, Morokuma K. What is the real nature of ferrous soybean lipoxygenase-1? a new two-conformation model based on combined ONIOM(DFT:MM) and multireference configuration interaction characterization Journal of Physical Chemistry Letters. 1: 901-906. DOI: 10.1021/jz1001456  1
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  1
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  1
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  1
2010 Maeda S, Ohno K, Morokuma K. Updated branching plane for finding conical intersections without coupling derivative vectors Journal of Chemical Theory and Computation. 6: 1538-1545. DOI: 10.1021/ct1000268  1
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  1
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  1
2010 Chung LW, Li X, Morokuma K. Modeling Enzymatic Reactions in Metalloenzymes and Photobiology by Quantum Mechanics (QM) and Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations Quantum Biochemistry. 85-130. DOI: 10.1002/9783527629213.ch3  1
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  0.56
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  0.84
2009 Hirao H, Morokuma K. Insights into the (superoxo)Fe(III)Fe(III) intermediate and reaction mechanism of myo-inositol oxygenase: DFT and ONIOM(DFT:MM) study. Journal of the American Chemical Society. 131: 17206-14. PMID 19929019 DOI: 10.1021/ja905296w  1
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  1
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  1
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  1
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  1
2009 Altun A, Yokoyama S, Morokuma K. Color tuning in short wavelength-sensitive human and mouse visual pigments: ab initio quantum mechanics/molecular mechanics studies. The Journal of Physical Chemistry. A. 113: 11685-92. PMID 19630373 DOI: 10.1021/jp902754p  1
2009 Jakowski J, Morokuma K. Liouville-von Neumann molecular dynamics. The Journal of Chemical Physics. 130: 224106. PMID 19530761 DOI: 10.1063/1.3152120  1
2009 Kuznetsov AE, Geletii YV, Hill CL, Morokuma K, Musaev DG. Dioxygen and water activation processes on multi-Ru-substituted polyoxometalates: comparison with the "blue-dimer" water oxidation catalyst. Journal of the American Chemical Society. 131: 6844-54. PMID 19388697 DOI: 10.1021/ja900017g  1
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  0.8
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  1
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  1
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  1
2009 Larkin SM, Vreven T, Bearpark MJ, Morokuma K. The application of the ONIOM hybrid method to the cycloaddition reactions of bromo-substituted 2(H)-pyran-2-ones1 Canadian Journal of Chemistry. 87: 872-879. DOI: 10.1139/V09-027  1
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  1
2009 Zhang P, Maeda S, Morokuma K, Braams BJ. Photochemical reactions of the low-lying excited states of formaldehyde: T 1 / S 0 intersystem crossings, characteristics of the S 1 and T 1 potential energy surfaces, and a global T 1 potential energy surface Journal of Chemical Physics. 130. DOI: 10.1063/1.3085952  1
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  1
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  1
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: 2734-2743. DOI: 10.1021/ct9003383  1
2009 Quiñonero D, Musaev DG, Morokuma K. Computational insights to the mechanism of alkene epoxidation by manganese-based catalysts in the presence of bicarbonate Journal of Molecular Structure: Theochem. 903: 115-122. DOI: 10.1016/j.theochem.2008.09.043  1
2009 Tamasi G, Cini R, Musaev DG, Morokuma K. An experimental and density functional study of the Sb-C bond activation and organo-Rh bond formation from the spontaneous decay of [RhCl3(SbPh3)3] Polyhedron. 28: 3675-3684. DOI: 10.1016/j.poly.2009.07.062  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2008 Altun A, Yokoyama S, Morokuma K. Quantum mechanical/molecular mechanical studies on spectral tuning mechanisms of visual pigments and other photoactive proteins. Photochemistry and Photobiology. 84: 845-54. PMID 18331400 DOI: 10.1111/j.1751-1097.2008.00308.x  1
2008 Lundberg M, Siegbahn PEM, Morokuma K. The mechanism for isopenicillin N synthase from density-functional modeling highlights the similarities with other enzymes in the 2-his-1-carboxylate family Biochemistry. 47: 1031-1042. PMID 18163649 DOI: 10.1021/bi701577q  1
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  0.56
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  1
2008 Prabhakar R, Morokuma K, Geletii YV, Hill CL, Musaev DG. Insights into the Mechanism of H2O2-based Olefin Epoxidation Catalyzed by the Lacunary [γ-(SiO4) W10O32H4]4-and di-V-substituted-γ-Keggin [γ-1,2-H2SiV2W10O40]4- Polyoxometalates. A Computational Study Computational Modeling For Homogeneous and Enzymatic Catalysis: a Knowledge-Base For Designing Efficient Catalysts. 215-230. DOI: 10.1002/9783527621965.ch9  1
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  1
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  0.56
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  1
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  1
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  1
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  1
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  0.56
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  0.88
2007 Liu J, Morokuma K. Ab initio potential-energy surfaces of O2(X3Sigmag -, a1Deltag, b1Sigmag +) +O2 (X3Sigmag -, a1Deltag, b1Sigmag +): mechanism of quenching of O2 (a 1Deltag). The Journal of Chemical Physics. 123: 204319. PMID 16351268 DOI: 10.1063/1.2126978  0.36
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  1
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  1
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  1
2006 Morokuma K, Wang Q, Vreven T. Performance Evaluation of the Three-Layer ONIOM Method:  Case Study for a Zwitterionic Peptide. Journal of Chemical Theory and Computation. 2: 1317-24. PMID 26626839 DOI: 10.1021/ct600135b  0.84
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  0.84
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  1
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  1
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  1
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  0.88
2006 Botar B, Geletii YV, Kögerler P, Musaev DG, Morokuma K, Weinstock IA, Hill CL. The true nature of the Di-iron(III) gamma-Keggin structure in water: catalytic aerobic oxidation and chemistry of an unsymmetrical trimer. Journal of the American Chemical Society. 128: 11268-77. PMID 16925446 DOI: 10.1021/ja063157l  1
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  1
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  0.88
2006 Prabhakar R, Morokuma K, Hill CL, Musaev DG. Insights into the mechanism of selective olefin epoxidation catalyzed by [gamma-(SiO4)W10O32H4]4-. A computational study. Inorganic Chemistry. 45: 5703-9. PMID 16813436 DOI: 10.1002/chin.200639017  0.88
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  0.88
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  1
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  0.88
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  0.88
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  1
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  0.8
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  1
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  1
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  0.92
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  0.88
2006 Bobadova-Parvanova P, Wang Q, Morokuma K, Musaev DG. How many methyl groups in [{(eta5-C5Me(n)H5-n)2Zr}(2)(mu2,eta2,eta2-N2)] are needed for dinitrogen hydrogenation? A theoretical study. Angewandte Chemie (International Ed. in English). 44: 7101-3. PMID 16224756 DOI: 10.1002/anie.200501371  0.44
2006 Ji Y, Bobadova-Parvanova P, Larson C, Samartzis PC, Morokuma K, Lin JJM, 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 Journal of Chemical Physics. 124. DOI: 10.1063/1.2210934  1
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  1
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  1
2006 Vreven T, Byun KS, Komáromi I, Dapprich S, Montgomery JA, Morokuma K, Frisch MJ. Combining quantum mechanics methods with molecular mechanics methods in ONIOM Journal of Chemical Theory and Computation. 2: 815-826. DOI: 10.1021/ct050289g  1
2006 Hill CL, Anderson TM, Han JW, Hillesheim DA, Geletii YV, Okun NM, Cao R, Botar B, Musaev DG, Morokuma K. New complexes and materials for O2-based oxidations Journal of Molecular Catalysis a: Chemical. 251: 234-238. DOI: 10.1016/j.molcata.2006.02.046  1
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  0.88
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  0.88
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  1
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  0.84
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  1
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  0.88
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  0.8
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  1
2005 Prabhakar R, Morokuma K, Musaev DG. A comparative study of various computational approaches in calculating the structure of pyridoxal 5'-phosphate (PLP)-dependent beta-lyase protein. The importance of protein environment. Journal of Computational Chemistry. 26: 443-6. PMID 15688436 DOI: 10.1002/jcc.20179  0.88
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  0.88
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  1
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  0.8
2005 Zhang P, Morokuma K, Wodtke AM. High-level ab initio studies of unimolecular dissociation of the ground-state N 3 radical Journal of Chemical Physics. 122. DOI: 10.1063/1.1804497  1
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  0.88
2004 Anderson TM, Neiwert WA, Kirk ML, Piccoli PM, Schultz AJ, Koetzle TF, Musaev DG, Morokuma K, Cao R, Hill CL. A late-transition metal oxo complex: K7Na9[O=PtIV(H2O)L2], L = [PW9O34]9-. Science (New York, N.Y.). 306: 2074-7. PMID 15564312 DOI: 10.1126/science.1104696  1
2004 Musaev DG, Morokuma K, Geletii YV, Hill CL. Computational modeling of di-transition-metal-substituted gamma-keggin polyoxometalate anions. Structural refinement of the protonated divacant lacunary silicodecatungstate. Inorganic Chemistry. 43: 7702-8. PMID 15554635 DOI: 10.1021/ic0490674  0.88
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  0.8
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  1
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  1
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  1
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  1
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  0.88
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  0.88
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  0.88
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  0.88
2003 Zuilhof H, Morokuma K. Copper(II) diamino acid complexes: Quantum chemical computations regarding diastereomeric effects on the energy of complexation Organic Letters. 5: 3081-3084. PMID 12916986 DOI: 10.1021/ol0351807  1
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  0.88
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  0.88
2003 Vreven T, Morokuma K, Farkas O, Schlegel HB, Frisch MJ. Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints. Journal of Computational Chemistry. 24: 760-9. PMID 12666168 DOI: 10.1002/jcc.10156  1
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  0.88
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  1
2003 Hansen N, Wodtke AM, Komissarov AV, Morokuma K, Heaven MC. Ion dissociation dynamics of the chlorine azide cation (CIN3 +) investigated by velocity map imaging Journal of Chemical Physics. 118: 10485-10493. DOI: 10.1063/1.1573179  1
2003 Rickard GA, Karadakov PB, Webb GA, Morokuma K. Calculation of NMR chemical shifts in carbohydrates with ONIOM: A study of the conformers of β-D-glucopyranose Journal of Physical Chemistry A. 107: 292-300. DOI: 10.1021/jp027279l  1
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  1
2003 Kuno M, Hannongbua S, Morokuma K. Theoretical investigation on nevirapine and HIV-1 reverse transcriptase binding site interaction, based on ONIOM method Chemical Physics Letters. 380: 456-463. DOI: 10.1016/j.cplett.2003.09.030  1
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  0.88
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  0.88
2002 Torrent M, Vreven T, Musaev DG, Morokuma K, Farkas O, Schlegel HB. Effects of the protein environment on the structure and energetics of active sites of metalloenzymes. ONIOM study of methane monooxygenase and ribonucleotide reductase. Journal of the American Chemical Society. 124: 192-3. PMID 11782169 DOI: 10.1021/ja016589z  1
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  0.88
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  1
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  1
2002 Tschumper GS, Heaven MC, Morokuma K. An ab initio excursion on the lowest 18 electronic surfaces of the NCl + NCl system: Some insight into the long-range self-quenching pathways of the first excited state of NCl Journal of Physical Chemistry A. 106: 8453-8460. DOI: 10.1021/jp025692n  1
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  1
2001 Arakawa H, Aresta M, Armor JN, Barteau MA, Beckman EJ, Bell AT, Bercaw JE, Creutz C, Dinjus E, Dixon DA, Domen K, DuBois DL, Eckert J, Fujita E, Gibson DH, ... ... Morokuma K, et al. Catalysis research of relevance to carbon management: progress, challenges, and opportunities. Chemical Reviews. 101: 953-96. PMID 11709862 DOI: 10.1021/cr000018s  1
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  1
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  1
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  1
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  0.68
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  0.88
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  1
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  1
1997 Cini R, Musaev DG, Marzilli LG, Morokuma K. Molecular orbital study of complexes of zinc(II) with imidazole and water molecules Journal of Molecular Structure: Theochem. 392: 55-64.  1
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  1
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  1
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  0.88
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.  1
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.  1
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  1
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  1
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  1
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  1
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.  1
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  1
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  1
1991 Koga N, Yamashita K, Morokuma K. On incorrect behavior of single annihilation equations of spin-projected UHF and UMP energies Chemical Physics Letters. 184: 359-362. DOI: 10.1016/0009-2614(91)85137-L  1
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.  1
1990 Koga N, Morokuma K. A simple scheme of estimating substitution or substituent effects in the ab initio MO method based on the shift operator Chemical Physics Letters. 172: 243-248. DOI: 10.1016/0009-2614(90)85396-T  1
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.  1
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.  1
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  1
1985 Koga N, Morokuma K. Determination of the lowest energy point on the crossing seam between two potential surfaces using the energy gradient Chemical Physics Letters. 119: 371-374. DOI: 10.1016/0009-2614(85)80436-X  1
1984 Obara S, Koga N, Morokuma K. Intramolecular CH...M interaction: Ab initio MO study of the structure of Ti(CH3)(PH3)2(X)2Y Journal of Organometallic Chemistry. 270. DOI: 10.1016/0022-328X(84)80367-8  1
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.  1
1984 Osamura Y, Borden WT, Morokuma K. Structure and stability of oxyallyl. An MCSCF study Journal of the American Chemical Society. 106: 5112-5115.  1
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.  1
1980 Kusunoki M, Kitaura K, Morokuma K, Nagata C. Molecular orbital study of photosynthetic water decomposition: Roles of manganese and proton-accepting site Febs Letters. 117: 179-182. DOI: 10.1016/0014-5793(80)80940-9  1
1977 Komornicki A, Ishida K, Morokuma K, Ditchfield R, Conrad M. Efficient determination and characterization of transition states using ab-initio methods Chemical Physics Letters. 45: 595-602. DOI: 10.1016/0009-2614(77)80099-7  1
1977 Bendazzoli GL, Raimondi M, Garetz BA, George TF, Morokuma K. Semiclassical study of collision-induced predissociation: Comparison of the Landau-Zener model with the method of analytic continuation Theoretica Chimica Acta. 44: 341-350. DOI: 10.1007/BF00547828  1
1974 Jaffe RL, Hayes DM, Morokuma K. Photodissociation of formaldehyde: Potential energy surfaces for H2CO → H2 + CO Journal of Chemical Physics. 60: 5108-5109. DOI: 10.1063/1.1681029  1
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  1
1973 Toriie S, Nakajima M, Kohli Y, Takebayashi M, Misaki F, Kobayashi A, Hashimoto Y, Mitsuyoshi Y, Ida K, Kawai K, Fujita R, Kumura F, Takahashi M, Ohsawa H, Hasegawa Y, ... ... Morokuma K, et al. General Lectures-(II) Gastroenterologia Japonica. 8: 401-442. DOI: 10.1007/BF02779117  0.56
1972 Morokuma K, Iwata S. Extended Hartree-Fock theory for excited states Chemical Physics Letters. 16: 192-197. DOI: 10.1016/0009-2614(72)80489-5  1
1972 Hayes DM, Morokuma K. Theoretical studies of carbonyl photochemistry. I. ab initio potential energy surfaces for the photodissociation H2CO*→H + HCO Chemical Physics Letters. 12: 539-543. DOI: 10.1016/0009-2614(72)80003-4  1
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  1
1971 Konishi H, Morokuma K. Ab initio studies of hyperfine coupling in free radicals. I. Augmented basis functions Chemical Physics Letters. 12: 408-413. DOI: 10.1016/0009-2614(71)85099-6  1
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  1
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  1
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  1
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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