Detalhe da pesquisa
1.
GPAW: An open Python package for electronic structure calculations.
J Chem Phys
; 160(9)2024 Mar 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-38450733
2.
The atomic simulation environment-a Python library for working with atoms.
J Phys Condens Matter
; 29(27): 273002, 2017 Jul 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-28323250
3.
Water trapped in dibenzo-18-crown-6: theoretical and spectroscopic (IR, Raman) studies.
Spectrochim Acta A Mol Biomol Spectrosc
; 64(2): 532-48, 2006 May 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-16386459
4.
Reproducibility in density functional theory calculations of solids.
Science
; 351(6280): aad3000, 2016 Mar 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-27013736
5.
Interaction energies in non-covalently bound intermolecular complexes derived using the subsystem formulation of density functional theory.
J Mol Model
; 13(6-7): 631-42, 2007 Jul.
Artigo
em Inglês
| MEDLINE | ID: mdl-17354013
6.
Equilibrium Geometries of Noncovalently Bound Intermolecular Complexes Derived from Subsystem Formulation of Density Functional Theory.
J Chem Theory Comput
; 3(3): 735-45, 2007 May.
Artigo
em Inglês
| MEDLINE | ID: mdl-26627391
7.
On the electron leak problem in orbital-free embedding calculations.
J Chem Phys
; 124(16): 164101, 2006 Apr 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-16674123
8.
Nonlinearity of the Bifunctional of the Nonadditive Kinetic Energy: Numerical Consequences in Orbital-Free Embedding Calculations.
J Chem Theory Comput
; 2(6): 1538-43, 2006 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-26627024
9.
Mechanism of nitrate reduction by Desulfovibrio desulfuricans nitrate reductase--a theoretical investigation.
Chemistry
; 12(9): 2532-41, 2006 Mar 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-16411255