Detalhe da pesquisa
1.
Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems.
J Chem Phys
; 152(21): 214115, 2020 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-32505165
2.
Efficient linear-scaling second-order Møller-Plesset perturbation theory: The divide-expand-consolidate RI-MP2 model.
J Chem Phys
; 144(5): 054102, 2016 Feb 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-26851903
3.
Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context.
J Chem Phys
; 144(20): 204112, 2016 May 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-27250284
4.
Geometry of the magic number H(+)(H2O)21 water cluster by proxy.
Phys Chem Chem Phys
; 17(7): 5466-73, 2015 Feb 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-25620033
5.
Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements.
Phys Chem Chem Phys
; 17(47): 31566-81, 2015 Dec 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-26256401
6.
Ring planarity problem of 2-oxazoline revisited using microwave spectroscopy and quantum chemical calculations.
J Phys Chem A
; 119(20): 4875-84, 2015 May 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-25874960
7.
Charge-constrained auxiliary-density-matrix methods for the Hartree-Fock exchange contribution.
J Chem Phys
; 141(9): 094104, 2014 Sep 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-25194361
8.
Insights into the dynamics of evaporation and proton migration in protonated water clusters from large-scale Born-Oppenheimer direct dynamics.
J Comput Chem
; 34(7): 533-44, 2013 Mar 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-23108605
9.
Attractive electron-electron interactions within robust local fitting approximations.
J Comput Chem
; 34(17): 1486-96, 2013 Jun 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-23553369
10.
Analytical GIAO and hybrid-basis integral derivatives: application to geometry optimization of molecules in strong magnetic fields.
Phys Chem Chem Phys
; 14(26): 9492-9, 2012 Jul 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-22653039
11.
MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme.
Phys Chem Chem Phys
; 14(45): 15706-14, 2012 Dec 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-23090588
12.
Molecular gradient for second-order Møller-Plesset perturbation theory using the divide-expand-consolidate (DEC) scheme.
J Chem Phys
; 137(11): 114102, 2012 Sep 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-22998244
13.
Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model.
J Chem Theory Comput
; 17(6): 3599-3617, 2021 Jun 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-34009969
14.
An efficient density-functional-theory force evaluation for large molecular systems.
J Chem Phys
; 133(4): 044102, 2010 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-20687628
15.
Variational and robust density fitting of four-center two-electron integrals in local metrics.
J Chem Phys
; 129(10): 104101, 2008 Sep 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-19044902
16.
On Resolution-of-the-Identity Electron Repulsion Integral Approximations and Variational Stability.
J Chem Theory Comput
; 13(10): 4897-4906, 2017 Oct 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-28873316
17.
Comparison of Three Efficient Approximate Exact-Exchange Algorithms: The Chain-of-Spheres Algorithm, Pair-Atomic Resolution-of-the-Identity Method, and Auxiliary Density Matrix Method.
J Chem Theory Comput
; 12(8): 3514-22, 2016 Aug 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-27224306
18.
A ground-state-directed optimization scheme for the Kohn-Sham energy.
Phys Chem Chem Phys
; 10(35): 5344-8, 2008 Sep 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-18766229
19.
A unified scheme for the calculation of differentiated and undifferentiated molecular integrals over solid-harmonic Gaussians.
Phys Chem Chem Phys
; 9(34): 4771-9, 2007 Sep 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-17712455
20.
Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory.
J Chem Phys
; 126(15): 154108, 2007 Apr 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-17461615