Detalhe da pesquisa
1.
A Universal and Straightforward Approach to Include Penetration Effects in Electrostatic Interaction Energy Estimation.
Chemphyschem
; 17(16): 2455-60, 2016 Aug 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-27166026
2.
Universal Method for Electrostatic Interaction Energies Estimation with Charge Penetration and Easily Attainable Point Charges.
J Chem Theory Comput
; 14(12): 6336-6345, 2018 Dec 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-30359528
3.
Interplay of point multipole moments and charge penetration for intermolecular electrostatic interaction energies from the University at Buffalo pseudoatom databank model of electron density.
Acta Crystallogr B Struct Sci Cryst Eng Mater
; 73(Pt 4): 598-609, 2017 Aug 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-28762970
4.
A Comparative Study of Transferable Aspherical Pseudoatom Databank and Classical Force Fields for Predicting Electrostatic Interactions in Molecular Dimers.
J Chem Theory Comput
; 10(4): 1652-1664, 2014 Apr 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-24803869