Detalhe da pesquisa
1.
Efficient global sensitivity analysis of kinetic Monte Carlo simulations using Cramérs-von Mises distance.
J Chem Phys
; 159(9)2023 Sep 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-37671958
2.
A fuzzy classification framework to identify equivalent atoms in complex materials and molecules.
J Chem Phys
; 159(2)2023 Jul 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-37439470
3.
Solving the time-independent Schrödinger equation for chains of coupled excitons and phonons using tensor trains.
J Chem Phys
; 156(2): 024109, 2022 Jan 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-35032989
4.
Addressing global uncertainty and sensitivity in first-principles based microkinetic models by an adaptive sparse grid approach.
J Chem Phys
; 148(3): 034102, 2018 Jan 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-29352783
5.
A practical approach to the sensitivity analysis for kinetic Monte Carlo simulation of heterogeneous catalysis.
J Chem Phys
; 146(4): 044118, 2017 01 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-28147552
6.
Local-metrics error-based Shepard interpolation as surrogate for highly non-linear material models in high dimensions.
J Chem Phys
; 147(16): 164106, 2017 Oct 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-29096493
7.
Kinetic Trapping of Charge-Transfer Molecules at Metal Interfaces.
J Phys Chem C Nanomater Interfaces
; 128(7): 3082-3089, 2024 Feb 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-38414835
8.
Adlayer inhomogeneity without lateral interactions: rationalizing correlation effects in CO oxidation at RuO2(110) with first-principles kinetic Monte Carlo.
J Chem Phys
; 134(6): 064713, 2011 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-21322727
9.
Efficient Implicit Solvation Method for Full Potential DFT.
J Chem Theory Comput
; 13(11): 5582-5603, 2017 Nov 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-28910530
10.
Function-Space-Based Solution Scheme for the Size-Modified Poisson-Boltzmann Equation in Full-Potential DFT.
J Chem Theory Comput
; 12(8): 4052-66, 2016 Aug 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-27323006