Keiji Morokuma

16 papers Journal 16
YearRankTypeTitle / Venue / Authors
2019 J jnl
Foreword.
J. Comput. Chem.
Keiji Morokuma
2017 J jnl
Multistructural microiteration technique for geometry optimization and reaction path calculation in large systems.
J. Comput. Chem.
Kimichi Suzuki, Keiji Morokuma, Satoshi Maeda
2016 J jnl
Trimeric cluster of lithium amidoborane - the smallest unit for the modeling of hydrogen release mechanism.
J. Comput. Chem.
Anna V. Pomogaeva, Keiji Morokuma, Alexey Y. Timoshkin
2014 J jnl
Exploring transition state structures for intramolecular pathways by the artificial force induced reaction method.
J. Comput. Chem.
Satoshi Maeda, Tetsuya Taketsugu, Keiji Morokuma
2011 J jnl
Computational Studies of Bacterial Resistance to β-Lactam Antibiotics: Mechanism of Covalent Inhibition of the Penicillin-Binding Protein 2a (PBP2a).
J. Chem. Inf. Model.
Nguyen Hoa My, Hajime Hirao, Dang Ung Van, Keiji Morokuma
2011 J jnl
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.
Safwat Abdel-Azeim, Xin Li, Lung Wa Chung, Keiji Morokuma
2007 J jnl
Electronic reorganization: Origin of sigma trans promotion effect.
J. Comput. Chem.
Dmitry V. Khoroshun, Djamaladdin G. Musaev, Keiji Morokuma
2006 J jnl
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.
Rajeev Prabhakar, Keiji Morokuma, Djamaladdin G. Musaev
2005 J jnl
A comparative study of various computational approaches in calculating the structure of pyridoxal 5
J. Comput. Chem.
Rajeev Prabhakar, Keiji Morokuma, Djamaladdin G. Musaev
2004 J jnl
Systematic study of vibrational frequencies calculated with the self-consistent charge density functional tight-binding method.
J. Comput. Chem.
Henryk A. Witek, Keiji Morokuma
2003 J jnl
Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints.
J. Comput. Chem.
Thom Vreven, Keiji Morokuma, Ödön Farkas, H. Bernhard Schlegel, Michael J. Frisch
2002 J jnl
Computational studies of reaction mechanisms of methane monooxygenase and ribonucleotide reductase.
J. Comput. Chem.
Maricel Torrent, Djamaladdin G. Musaev, Harold Basch, Keiji Morokuma
2001 J jnl
Model studies of the structures, reacitivities, and reaction mechanisms of metalloenzymes.
IBM J. Res. Dev.
Keiji Morokuma, Djamaladdin G. Musaev, Thom Vreven, Harold Basch, Maricel Torrent, Dmitry V. Khoroshun
2000 J jnl
On the application of the IMOMO (integrated molecular orbital + molecular orbital) method.
J. Comput. Chem.
Thom Vreven, Keiji Morokuma
1995 J jnl
IMOMM: A New Integrated Ab Initio + Molecular Mechanics Geometry Optimization Scheme of Equilibrium Structures and Transition States.
J. Comput. Chem.
Feliu Maseras, Keiji Morokuma
1981 J jnl
Quantum chemistry literature data base.
J. Chem. Inf. Comput. Sci.
Y. Osamura, Shinichi Yamabe, F. Hirota, Haruo Hosoya, Sayaka Iwata, H. Kashiwagi, Keiji Morokuma, M. Togasi, Shigeru Obara