Reaction energetics on long-range corrected density functional theory: Diels-Alder reactions. - Raman K. Singh; Takao Tsuneda (J. Comput. Chem., 2013)

Reactivity index based on orbital energies. - Takao Tsuneda; Raman K. Singh (J. Comput. Chem., 2014)

Orbital Energy-Based Reaction Analysis of SN2 Reactions. - Takao Tsuneda; Satoshi Maeda; Yu Harabuchi; Raman K. Singh (Comput., 2016)

Relationship between orbital energy gaps and excitation energies for long-chain systems. - Takao Tsuneda; Raman K. Singh; Ayako Nakata (J. Comput. Chem., 2016)

On low-lying excited states of extended nanographenes. - Takao Tsuneda; Raman K. Singh; Ayako Nakata (J. Comput. Chem., 2017)

Insights into geometries, stabilities, electronic structures, reactivity descriptors, and magnetic properties of bimetallic NimCun-m (m = 1, 2; n = 3-13) clusters: Comparison with pure copper clusters. - Raman K. Singh; Takeshi Iwasa; Tetsuya Taketsugu (J. Comput. Chem., 2018)