Detalhe da pesquisa
1.
Benchmarking the accuracy of the separable resolution of the identity approach for correlated methods in the numeric atom-centered orbitals framework.
J Chem Phys
; 160(2)2024 Jan 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-38205851
2.
Relativistic correction scheme for core-level binding energies from GW.
J Chem Phys
; 153(11): 114110, 2020 Sep 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-32962377
3.
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.
J Chem Phys
; 152(19): 194103, 2020 May 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-33687235
4.
Fast evaluation of solid harmonic Gaussian integrals for local resolution-of-the-identity methods and range-separated hybrid functionals.
J Chem Phys
; 146(3): 034105, 2017 Jan 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-28109230
5.
Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model based on atomic charges derived for nano-structured substrates.
Phys Chem Chem Phys
; 17(22): 14307-16, 2015 Jun 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-25430062
6.
Importance of dispersion forces for prediction of thermodynamic and transport properties of some common ionic liquids.
Phys Chem Chem Phys
; 16(16): 7209-21, 2014 Apr 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-24113510
7.
Accelerating Core-Level GW Calculations by Combining the Contour Deformation Approach with the Analytic Continuation of W.
J Chem Theory Comput
; 19(16): 5450-5464, 2023 Aug 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-37566917
8.
Combining Renormalized Singles GW Methods with the Bethe-Salpeter Equation for Accurate Neutral Excitation Energies.
J Chem Theory Comput
; 18(11): 6637-6645, 2022 Nov 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-36279250
9.
All-Electron BSE@GW Method for K-Edge Core Electron Excitation Energies.
J Chem Theory Comput
; 18(3): 1569-1583, 2022 Mar 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-35138865
10.
Benchmark of GW Methods for Core-Level Binding Energies.
J Chem Theory Comput
; 18(12): 7570-7585, 2022 Dec 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-36322136
11.
Accurate Computational Prediction of Core-Electron Binding Energies in Carbon-Based Materials: A Machine-Learning Model Combining Density-Functional Theory and GW.
Chem Mater
; 34(14): 6240-6254, 2022 Jul 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-35910537
12.
Highly conducting single-molecule topological insulators based on mono- and di-radical cations.
Nat Chem
; 14(9): 1061-1067, 2022 Sep.
Artigo
em Inglês
| MEDLINE | ID: mdl-35798950
13.
Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets.
J Chem Theory Comput
; 17(3): 1662-1677, 2021 Mar 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-33621085
14.
Accurate Absolute and Relative Core-Level Binding Energies from GW.
J Phys Chem Lett
; 11(5): 1840-1847, 2020 Mar 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-32043890
15.
From flat to tilted: gradual interfaces in organic thin film growth.
Nanoscale
; 12(6): 3834-3845, 2020 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-31995082
16.
Atomic structures and orbital energies of 61,489 crystal-forming organic molecules.
Sci Data
; 7(1): 58, 2020 Feb 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-32071311
17.
The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy.
Front Chem
; 7: 377, 2019.
Artigo
em Inglês
| MEDLINE | ID: mdl-31355177
18.
Silver-Stabilized Guanine Duplex: Structural and Optical Properties.
J Phys Chem Lett
; 9(16): 4789-4794, 2018 Aug 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-30079734
19.
Core-Level Binding Energies from GW: An Efficient Full-Frequency Approach within a Localized Basis.
J Chem Theory Comput
; 14(9): 4856-4869, 2018 Sep 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-30092140
20.
Toward GW Calculations on Thousands of Atoms.
J Phys Chem Lett
; 9(2): 306-312, 2018 Jan 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-29280376