Detalhe da pesquisa
1.
ParAMS: Parameter Optimization for Atomistic and Molecular Simulations.
J Chem Inf Model
; 61(8): 3737-3743, 2021 08 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-33983727
2.
PiNN: A Python Library for Building Atomic Neural Networks of Molecules and Materials.
J Chem Inf Model
; 60(3): 1184-1193, 2020 03 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-31935100
3.
Temperature effects on the ionic conductivity in concentrated alkaline electrolyte solutions.
Phys Chem Chem Phys
; 22(19): 10426-10430, 2020 May 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-31895378
4.
New Insights into the Catalytic Activity of Cobalt Orthophosphate Co3 (PO4 )2 from Charge Density Analysis.
Chemistry
; 25(69): 15786-15794, 2019 Dec 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-31361370
5.
Maximally resolved anharmonic OH vibrational spectrum of the water/ZnO(101¯0) interface from a high-dimensional neural network potential.
J Chem Phys
; 148(24): 241720, 2018 Jun 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-29960340
6.
Surface phase diagram prediction from a minimal number of DFT calculations: redox-active adsorbates on zinc oxide.
Phys Chem Chem Phys
; 19(42): 28731-28748, 2017 Nov 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-29044257
7.
Structure of aqueous NaOH solutions: insights from neural-network-based molecular dynamics simulations.
Phys Chem Chem Phys
; 19(1): 82-96, 2016 Dec 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-27805193
8.
Treatment of delocalized electron transfer in periodic and embedded cluster DFT calculations: The case of Cu on ZnO (10(1)0).
J Comput Chem
; 36(32): 2394-405, 2015 Dec 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-26525161
9.
Sensitivity Analysis for ReaxFF Reparametrization Using the Hilbert-Schmidt Independence Criterion.
J Chem Theory Comput
; 19(9): 2557-2573, 2023 May 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-37093657
10.
Importance of Nuclear Quantum Effects on Aqueous Electrolyte Transport under Confinement in Ti3C2 MXenes.
J Chem Theory Comput
; 18(11): 6920-6931, 2022 Nov 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-36269878
11.
Super-ions of sodium cations with hydrated hydroxide anions: inorganic structure-directing agents in zeolite synthesis.
Mater Horiz
; 8(9): 2576-2583, 2021 Aug 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-34870303
12.
One-dimensional vs. two-dimensional proton transport processes at solid-liquid zinc-oxide-water interfaces.
Chem Sci
; 10(4): 1232-1243, 2019 Jan 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-30774924
13.
Nuclear Quantum Effects in Sodium Hydroxide Solutions from Neural Network Molecular Dynamics Simulations.
J Phys Chem B
; 122(44): 10158-10171, 2018 11 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-30335385
14.
Proton-Transfer-Driven Water Exchange Mechanism in the Na+ Solvation Shell.
J Phys Chem B
; 121(16): 4184-4190, 2017 04 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-28375608
15.
Proton-Transfer Mechanisms at the Water-ZnO Interface: The Role of Presolvation.
J Phys Chem Lett
; 8(7): 1476-1483, 2017 Apr 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-28296415
16.
Concentration-Dependent Proton Transfer Mechanisms in Aqueous NaOH Solutions: From Acceptor-Driven to Donor-Driven and Back.
J Phys Chem Lett
; 7(17): 3302-6, 2016 Sep 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-27504986
17.
Enhanced wetting of Cu on ZnO by migration of subsurface oxygen vacancies.
Nat Commun
; 6: 8845, 2015 Nov 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-26567989
18.
Band-Filling Correction Method for Accurate Adsorption Energy Calculations: A Cu/ZnO Case Study.
J Chem Theory Comput
; 9(11): 4673-8, 2013 Nov 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-26583386
19.
An SCC-DFTB Repulsive Potential for Various ZnO Polymorphs and the ZnO-Water System.
J Phys Chem C Nanomater Interfaces
; 117(33): 17004-17015, 2013 Aug 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-23991228