Detalhe da pesquisa
1.
A coherent derivation of the Ewald summation for arbitrary orders of multipoles: The self-terms.
J Chem Phys
; 149(12): 124103, 2018 Sep 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-30278683
2.
Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles.
J Comput Chem
; 37(5): 494-506, 2016 Feb 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-26814845
3.
A Quasi Time-Reversible Scheme Based on Density Matrix Extrapolation on the Grassmann Manifold for Born-Oppenheimer Molecular Dynamics.
J Phys Chem Lett
; 14(43): 9720-9726, 2023 Nov 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-37879072
4.
Grassmann Extrapolation of Density Matrices for Born-Oppenheimer Molecular Dynamics.
J Chem Theory Comput
; 17(11): 6965-6973, 2021 Nov 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-34623810
5.
A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations.
J Chem Theory Comput
; 12(8): 3654-61, 2016 Aug 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-27340904
6.
Scalable evaluation of polarization energy and associated forces in polarizable molecular dynamics: II. Toward massively parallel computations using smooth particle mesh Ewald.
J Chem Theory Comput
; 11(6): 2589-99, 2015 Jun 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-26575557
7.
Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II.Towards Massively Parallel Computations using Smooth Particle Mesh Ewald.
J Chem Theory Comput
; 10(4): 1638-1651, 2014 Feb 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-26512230