A reactive bond orbital investigation of the Diels-Alder reaction between 1, 3-butadiene and ethylene: Energy decomposition, state correlation diagram, and electron density analyses. - Hajime Hirao (J. Comput. Chem., 2008)

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)

Partial hessian fitting for determining force constant parameters in molecular mechanics. - Ruixing Wang; Mikhail Ozhgibesov; Hajime Hirao (J. Comput. Chem., 2016)

Analytical hessian fitting schemes for efficient determination of force-constant parameters in molecular mechanics. - Ruixing Wang; Mikhail Ozhgibesov; Hajime Hirao (J. Comput. Chem., 2018)

Mechanism of Selective Aromatic Hydroxylation in the Metabolic Transformation of Paclitaxel Catalyzed by Human CYP3A4. - Dongxiao Yue; Hajime Hirao (J. Chem. Inf. Model., 2023)

QM/MM Study of the Metabolic Oxidation of 6′,7′-Dihydroxybergamottin Catalyzed by Human CYP3A4: Preferential Formation of the γ-Ketoenal Product in Mechanism-Based Inactivation. - Junfang Yan; Hajime Hirao (J. Chem. Inf. Model., 2025)

Mechanism of Regio- and Enantioselective Hydroxylation of Arachidonic Acid Catalyzed by Human CYP2E1: A Combined Molecular Dynamics and Quantum Mechanics/Molecular Mechanics Study. - Honghui Zhang; Hajime Hirao (J. Chem. Inf. Model., 2025)