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Computational and Theoretical Chemistry, ISSN 2210-271X, 09/2017, Volume 1116, pp. 174 - 183
The multi-configurational ansatz of valence-bond theory may serve as basis for calculating intermolecular interaction energies in a non-orthogonal basis. We... 
Multi-configurational SCF | Breathing-orbitals valence-bond theory | Electrostatic interactions | Multipolar expansions | Symmetry-adapted perturbation theory | Dispersion interactions | LOCALIZED ORBITALS | DIMER | CHEMISTRY, PHYSICAL | N2O | ENERGIES | MOLECULES | Bonds | Analysis | Chemical Sciences
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 12/2019, Volume 40, Issue 32, pp. 2868 - 2881
This work studies the underlying nature of H‐bonds (HBs) of different types and strengths and tries to predict binding energies (BEs) based on the properties... 
correlation analysis | quantum theory of atoms‐in‐molecules | symmetry‐adapted perturbation theory | coupled cluster | supermolecular approach | binding energy | hydrogen bond
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 2010, Volume 127, Issue 3, pp. 211 - 221
Theoretical investigations of the induction interaction between closed-shell molecules which fully account for the orbital relaxation effects are presented.... 
Intermolecular interactions | Induction energy | Symmetry-adapted perturbation theory | HARTREE-FOCK INTERACTION | ELECTROSTATIC INTERACTIONS | EXPANSIONS | CHEMISTRY, PHYSICAL | MANY-BODY THEORY | CONVERGENCE BEHAVIOR | RAYLEIGH-SCHRODINGER | WAVE-FUNCTIONS | BASIS-SETS | EXCHANGE | Analysis | Corticosteroids | Universities and colleges
Journal Article
Chemical Reviews, ISSN 0009-2665, 05/2016, Volume 116, Issue 9, pp. 5105 - 5154
Journal Article
CHEMICAL REVIEWS, ISSN 0009-2665, 05/2016, Volume 116, Issue 9, pp. 5155 - 5187
Journal Article
by Wang, H and Wang, WZ and Jin, WJ
CHEMICAL REVIEWS, ISSN 0009-2665, 05/2016, Volume 116, Issue 9, pp. 5072 - 5104
The sigma-hole and pi-hole are the regions with positive surface electrostatic potential on the molecule entity; the former specifically refers to the positive... 
CHARGE-TRANSFER INTERACTION | CENTER-DOT-N | AB-INITIO | ANION-PI | ADAPTED PERTURBATION-THEORY | INTERACTION ENERGY COMPONENTS | DONOR-ACCEPTOR COMPLEXES | CHEMISTRY, MULTIDISCIPLINARY | ELECTRON-TRANSFER REACTIONS | INTERMOLECULAR INTERACTIONS | KOHN-SHAM ORBITALS
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 10/2015, Volume 54, Issue 42, pp. 12274 - 12296
Journal Article