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ORCIDKeiji Morokuma
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2010 – 2019
- 2019
[j16]Keiji Morokuma:
Foreword. J. Comput. Chem. 40(1): 11-13 (2019)- 2017
- [j15]Kimichi Suzuki
, Keiji Morokuma, Satoshi Maeda:
Multistructural microiteration technique for geometry optimization and reaction path calculation in large systems. J. Comput. Chem. 38(26): 2213-2221 (2017) - 2016
- [j14]Anna V. Pomogaeva, Keiji Morokuma, Alexey Y. Timoshkin:
Trimeric cluster of lithium amidoborane - the smallest unit for the modeling of hydrogen release mechanism. J. Comput. Chem. 37(14): 1259-1264 (2016) - 2014
- [j13]Satoshi Maeda, Tetsuya Taketsugu, Keiji Morokuma:
Exploring transition state structures for intramolecular pathways by the artificial force induced reaction method. J. Comput. Chem. 35(2): 166-173 (2014) - 2011
- [j12]Safwat Abdel-Azeim, Xin Li, Lung Wa Chung, Keiji Morokuma:
Zinc-Homocysteine binding in cobalamin-dependent methionine synthase and its role in the substrate activation: DFT, ONIOM, and QM/MM molecular dynamics studies. J. Comput. Chem. 32(15): 3154-3167 (2011) - [j11]Nguyen Hoa My, Hajime Hirao, Dang Ung Van, Keiji Morokuma:
Computational Studies of Bacterial Resistance to β-Lactam Antibiotics: Mechanism of Covalent Inhibition of the Penicillin-Binding Protein 2a (PBP2a). J. Chem. Inf. Model. 51(12): 3226-3234 (2011)
2000 – 2009
- 2007
- [j10]Dmitry V. Khoroshun, Djamaladdin G. Musaev, Keiji Morokuma:
Electronic reorganization: Origin of sigma trans promotion effect. J. Comput. Chem. 28(1): 423-441 (2007) - 2006
- [j9]Rajeev Prabhakar, Keiji Morokuma, Djamaladdin G. Musaev:
A DFT study of the mechanism of Ni superoxide dismutase (NiSOD): Role of the active site cysteine-6 residue in the oxidative half-reaction. J. Comput. Chem. 27(12): 1438-1445 (2006) - 2005
- [j8]Rajeev Prabhakar, Keiji Morokuma, Djamaladdin G. Musaev:
A comparative study of various computational approaches in calculating the structure of pyridoxal 5r-phosphate (PLP)-dependent beta-lyase protein. The importance of protein environment. J. Comput. Chem. 26(5): 443-446 (2005) - 2004
- [j7]Henryk A. Witek, Keiji Morokuma:
Systematic study of vibrational frequencies calculated with the self-consistent charge density functional tight-binding method. J. Comput. Chem. 25(15): 1858-1864 (2004) - 2003
- [j6]Thom Vreven, Keiji Morokuma, Ödön Farkas, H. Bernhard Schlegel, Michael J. Frisch:
Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints. J. Comput. Chem. 24(6): 760-769 (2003) - 2002
- [j5]Maricel Torrent, Djamaladdin G. Musaev, Harold Basch, Keiji Morokuma:
Computational studies of reaction mechanisms of methane monooxygenase and ribonucleotide reductase. J. Comput. Chem. 23(1): 59-76 (2002) - 2001
- [j4]Keiji Morokuma, Djamaladdin G. Musaev, Thom Vreven, Harold Basch, Maricel Torrent, Dmitry V. Khoroshun:
Model studies of the structures, reacitivities, and reaction mechanisms of metalloenzymes. IBM J. Res. Dev. 45(3): 367-396 (2001) - 2000
- [j3]Thom Vreven, Keiji Morokuma:
On the application of the IMOMO (integrated molecular orbital + molecular orbital) method. J. Comput. Chem. 21(16): 1419-1432 (2000)
1990 – 1999
- 1995
- [j2]Feliu Maseras, Keiji Morokuma:
IMOMM: A New Integrated Ab Initio + Molecular Mechanics Geometry Optimization Scheme of Equilibrium Structures and Transition States. J. Comput. Chem. 16(9): 1170-1179 (1995)
1980 – 1989
- 1981
- [j1]Y. Osamura, Shinichi Yamabe, F. Hirota, Haruo Hosoya, Sayaka Iwata, H. Kashiwagi, Keiji Morokuma, M. Togasi, Shigeru Obara:
Quantum chemistry literature data base. J. Chem. Inf. Comput. Sci. 21(2): 86-90 (1981)
Coauthor Index
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