2007 |
9 | EE | Dmitry V. Khoroshun,
Djamaladdin G. Musaev,
Keiji Morokuma:
Electronic reorganization: Origin of sigma trans promotion effect.
Journal of Computational Chemistry 28(1): 423-441 (2007) |
2006 |
8 | EE | 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.
Journal of Computational Chemistry 27(12): 1438-1445 (2006) |
2005 |
7 | EE | 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.
Journal of Computational Chemistry 26(5): 443-446 (2005) |
2003 |
6 | EE | 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.
Journal of Computational Chemistry 24(6): 760-769 (2003) |
2002 |
5 | EE | Maricel Torrent,
Djamaladdin G. Musaev,
Harold Basch,
Keiji Morokuma:
Computational studies of reaction mechanisms of methane monooxygenase and ribonucleotide reductase.
Journal of Computational Chemistry 23(1): 59-76 (2002) |
2001 |
4 | EE | 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 Journal of Research and Development 45(3): 367-396 (2001) |
2000 |
3 | EE | Thom Vreven,
Keiji Morokuma:
On the application of the IMOMO (integrated molecular orbital + molecular orbital) method.
Journal of Computational Chemistry 21(16): 1419-1432 (2000) |
1995 |
2 | | Feliu Maseras,
Keiji Morokuma:
IMOMM: A New Integrated Ab Initio + Molecular Mechanics Geometry Optimization Scheme of Equilibrium Structures and Transition States.
Journal of Computational Chemistry 16(9): 1170-1179 (1995) |
1981 |
1 | EE | Y. Osamura,
Shinichi Yamabe,
F. Hirota,
Haruo Hosoya,
Sayaka Iwata,
H. Kashiwagi,
Keiji Morokuma,
M. Togasi,
Shigeru Obara:
Quantum chemistry literature data base.
Journal of Chemical Information and Computer Sciences 21(2): 86-90 (1981) |