Detalhe da pesquisa
1.
Machine-learned acceleration for molecular dynamics in CASTEP.
J Chem Phys
; 159(4)2023 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-37497818
2.
Systematic Comparison of Genetic Algorithm and Basin Hopping Approaches to the Global Optimization of Si(111) Surface Reconstructions.
J Phys Chem A
; 126(19): 3043-3056, 2022 May 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-35522778
3.
The emergence of sequence-dependent structural motifs in stretched, torsionally constrained DNA.
Nucleic Acids Res
; 48(4): 1748-1763, 2020 02 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-31930331
4.
Off-the-shelf DFT-DISPersion methods: Are they now "on-trend" for organic molecular crystals?
J Chem Phys
; 151(4): 044106, 2019 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-31370509
5.
DL_MG: A Parallel Multigrid Poisson and Poisson-Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution.
J Chem Theory Comput
; 14(3): 1412-1432, 2018 Mar 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-29447447
6.
Atomistic dynamics of sulfur-deficient high-symmetry grain boundaries in molybdenum disulfide.
Nanoscale
; 9(29): 10312-10320, 2017 Jul 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-28702611
7.
Reproducibility in density functional theory calculations of solids.
Science
; 351(6280): aad3000, 2016 Mar 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-27013736
8.
Density functional theory in the solid state.
Philos Trans A Math Phys Eng Sci
; 372(2011): 20130270, 2014 Mar 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-24516184