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- Journal Article3,147
- Journal of computational chemistry [remove]3,147
- Bowman Joel guestEditor. 59
- Hirao Kimihiko guestEditor. 59
- Musaev Jamal guestEditor. 59
- Nakatsuji Hiroshi guestEditor. 59
- Sakaki Shigeyoshi guestEditor. 59
- Im Wonpil guestEditor. 52
- Hirst Jonathan guestEditor. 40
- Shea Joan‐Emma guestEditor. 40
- Gadre Shridhar R. guestEditor. 21
- Suresh C. H. guestEditor. 21
- 542.85 3,147
- Chemistry -- Data processing -- Periodicals 3,147
- chemical bonding -- natural resonance theory -- resonance theory -- valence bond theory -- wave function analysis 3
- atoms in molecules -- dipole moment -- molecules on surfaces -- local properties -- density functional theory 2
- bond angles -- constraints -- Lagrange multipliers 2
- fluorescent probe -- cyanine dye -- H‐aggregate -- SAC‐CI -- TD‐DFT 2
- (CH3)4PI -- CO2 -- DFT -- MgCl2 -- PO 1
- 1, 2, 3, 4‐tetrazine 1, 3‐dioxides -- atom‐atom potentials method -- crystal structure prediction -- DFT — density functional theory -- explosive parameters -- high‐energy‐density materials -- molecular structure -- thermochemistry 1
- 1, 2, 4‐triazole‐3‐thione inhibitors -- ab initio quantum chemistry -- intermolecular interactions -- metallo‐β‐lactamases -- polarizable molecular mechanics 1
- 1, 3‐cycloaddition -- cost‐effective composite methods -- coupled cluster methods -- density functional theory -- thiocarbonyl ylides 1