Keiji Morokuma

Publication Activity (10 Years)

Years Active: 1981-2019
Publications (10 Years): 3

Top Topics

Optimization Algorithm

Top Venues

J. Comput. Chem.

Publications

Keiji Morokuma
Foreword. J. Comput. Chem. 40 (1) (2019)
Kimichi Suzuki, Keiji Morokuma, Satoshi Maeda
Multistructural microiteration technique for geometry optimization and reaction path calculation in large systems. J. Comput. Chem. 38 (26) (2017)
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) (2016)
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) (2014)
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) (2011)
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) (2011)
Dmitry V. Khoroshun, Djamaladdin G. Musaev, Keiji Morokuma
Electronic reorganization: Origin of sigma trans promotion effect. J. Comput. Chem. 28 (1) (2007)
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) (2006)
Rajeev Prabhakar, Keiji Morokuma, Djamaladdin G. Musaev
-phosphate (PLP)-dependent beta-lyase protein. The importance of protein environment. J. Comput. Chem. 26 (5) (2005)
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) (2004)
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) (2003)
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) (2002)
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) (2001)
Thom Vreven, Keiji Morokuma
On the application of the IMOMO (integrated molecular orbital + molecular orbital) method. J. Comput. Chem. 21 (16) (2000)
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) (1995)
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) (1981)