Detalhe da pesquisa
1.
Finite-temperature atomic relaxations: Effect on the temperature-dependent C44 elastic constants of Si and BAs.
J Chem Phys
; 156(19): 194111, 2022 May 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-35597659
2.
Pressure and temperature dependentab-initioquasi-harmonic thermoelastic properties of tungsten.
J Phys Condens Matter
; 36(28)2024 Apr 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-38574670
3.
Quasi-harmonic thermoelasticity of palladium, platinum, copper, and gold from first principles.
J Phys Condens Matter
; 33(47)2021 Sep 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-34425565
4.
Temperature-dependent atomic B factor: an ab initio calculation.
Acta Crystallogr A Found Adv
; 75(Pt 4): 624-632, 2019 Jul 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-31264646
5.
Lattice dynamics and thermophysical properties of h.c.p. Os and Ru from the quasi-harmonic approximation.
J Phys Condens Matter
; 29(39): 395401, 2017 Oct 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-28678025
6.
DFT study of a weakly pi-bonded C2H4 on oxygen-covered Ag(100).
J Phys Chem B
; 110(1): 367-76, 2006 Jan 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-16471544
7.
Elastic constants of beryllium: a first-principles investigation.
J Phys Condens Matter
; 28(7): 075401, 2016 Feb 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-26809146
8.
Reproducibility in density functional theory calculations of solids.
Science
; 351(6280): aad3000, 2016 Mar 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-27013736
9.
Reliability evaluation of thermophysical properties from first-principles calculations.
J Phys Condens Matter
; 26(33): 335401, 2014 Aug 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-25071092
10.
Ab initio phonon dispersions of transition and noble metals: effects of the exchange and correlation functional.
J Phys Condens Matter
; 25(14): 145401, 2013 Apr 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-23478149
11.
Ultrasoft pseudopotentials and projector augmented-wave data sets: application to diatomic molecules.
J Phys Condens Matter
; 23(42): 425501, 2011 Oct 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-21969215
12.
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.
J Phys Condens Matter
; 21(39): 395502, 2009 Sep 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-21832390
13.
Spin-flop ordering from frustrated ferro- and antiferromagnetic interactions: a combined theoretical and experimental study of a Mn/Fe(100) monolayer.
Phys Rev Lett
; 95(11): 117201, 2005 Sep 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-16197039
14.
Electric fields with ultrasoft pseudo-potentials: applications to benzene and anthracene.
J Chem Phys
; 120(21): 9934-41, 2004 Jun 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-15268012