Quantum chemistry literature data base. - Y. Osamura; Shinichi Yamabe; F. Hirota; Haruo Hosoya; Sayaka Iwata; H. Kashiwagi; Keiji Morokuma; M. Togasi; Shigeru Obara (J. Chem. Inf. Comput. Sci., 1981)

IMOMM: A New Integrated Ab Initio + Molecular Mechanics Geometry Optimization Scheme of Equilibrium Structures and Transition States. - Feliu Maseras; Keiji Morokuma (J. Comput. Chem., 1995)

On the application of the IMOMO (integrated molecular orbital + molecular orbital) method. - Thom Vreven; Keiji Morokuma (J. Comput. Chem., 2000)

Model studies of the structures, reacitivities, and reaction mechanisms of metalloenzymes. - Keiji Morokuma; Djamaladdin G. Musaev; Thom Vreven; Harold Basch; Maricel Torrent; Dmitry V. Khoroshun (IBM J. Res. Dev., 2001)

Computational studies of reaction mechanisms of methane monooxygenase and ribonucleotide reductase. - Maricel Torrent; Djamaladdin G. Musaev; Harold Basch; Keiji Morokuma (J. Comput. Chem., 2002)

Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints. - Thom Vreven; Keiji Morokuma; Ödön Farkas; H. Bernhard Schlegel; Michael J. Frisch (J. Comput. Chem., 2003)

Systematic study of vibrational frequencies calculated with the self-consistent charge density functional tight-binding method. - Henryk A. Witek; Keiji Morokuma (J. Comput. Chem., 2004)

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. - Rajeev Prabhakar; Keiji Morokuma; Djamaladdin G. Musaev (J. Comput. Chem., 2005)

A DFT study of the mechanism of Ni superoxide dismutase (NiSOD): Role of the active site cysteine-6 residue in the oxidative half-reaction. - Rajeev Prabhakar; Keiji Morokuma; Djamaladdin G. Musaev (J. Comput. Chem., 2006)

Electronic reorganization: Origin of sigma trans promotion effect. - Dmitry V. Khoroshun; Djamaladdin G. Musaev; Keiji Morokuma (J. Comput. Chem., 2007)

Zinc-Homocysteine binding in cobalamin-dependent methionine synthase and its role in the substrate activation: DFT, ONIOM, and QM/MM molecular dynamics studies. - Safwat Abdel-Azeim; Xin Li 053; Lung Wa Chung; Keiji Morokuma (J. Comput. Chem., 2011)

Computational Studies of Bacterial Resistance to β-Lactam Antibiotics: Mechanism of Covalent Inhibition of the Penicillin-Binding Protein 2a (PBP2a). - Nguyen Hoa My; Hajime Hirao; Dang Ung Van; Keiji Morokuma (J. Chem. Inf. Model., 2011)

Exploring transition state structures for intramolecular pathways by the artificial force induced reaction method. - Satoshi Maeda; Tetsuya Taketsugu; Keiji Morokuma (J. Comput. Chem., 2014)

Trimeric cluster of lithium amidoborane - the smallest unit for the modeling of hydrogen release mechanism. - Anna V. Pomogaeva; Keiji Morokuma; Alexey Y. Timoshkin (J. Comput. Chem., 2016)

Multistructural microiteration technique for geometry optimization and reaction path calculation in large systems. - Kimichi Suzuki; Keiji Morokuma; Satoshi Maeda (J. Comput. Chem., 2017)

Foreword. - Keiji Morokuma (J. Comput. Chem., 2019)