Detalhe da pesquisa
1.
Modeling the electroluminescence of atomic wires from quantum dynamics simulations.
J Chem Phys
; 160(21)2024 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-38828814
2.
Nanobubble Stability and Formation on Solid-Liquid Interfaces in Open Environments.
Nano Lett
; 23(15): 7206-7212, 2023 Aug 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-37490518
3.
Fluorescence in quantum dynamics: Accurate spectra require post-mean-field approaches.
J Chem Phys
; 158(14): 144104, 2023 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-37061497
4.
Water Self-Dissociation is Insensitive to Nanoscale Environments.
Angew Chem Int Ed Engl
; 62(34): e202306526, 2023 Aug 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-37379226
5.
Dissipative Equation of Motion for Electromagnetic Radiation in Quantum Dynamics.
Phys Rev Lett
; 126(8): 087401, 2021 Feb 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-33709735
6.
Doping and coupling strength in molecular conductors: polyacetylene as a case study.
Phys Chem Chem Phys
; 23(47): 26974-26980, 2021 Dec 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-34842869
7.
Spectroscopy in Complex Environments from QM-MM Simulations.
Chem Rev
; 118(7): 4071-4113, 2018 04 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-29561145
8.
A simple approximation to the electron-phonon interaction in population dynamics.
J Chem Phys
; 153(23): 234108, 2020 Dec 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-33353325
9.
Mechanisms of Nucleation and Stationary States of Electrochemically Generated Nanobubbles.
J Am Chem Soc
; 141(27): 10801-10811, 2019 07 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-31190533
10.
Halide-Mediated Modification of Magnetism and Electronic Structure of α-Co(II) Hydroxides: Synthesis, Characterization, and DFT+U Simulations.
Inorg Chem
; 58(14): 9414-9424, 2019 Jul 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-31276381
11.
Multiscale approach to electron transport dynamics.
J Chem Phys
; 151(8): 084105, 2019 Aug 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-31470704
12.
Interplay of Coordination Environment and Magnetic Behavior of Layered Co(II) Hydroxichlorides: A DFT+U Study.
Inorg Chem
; 57(9): 4989-4996, 2018 May 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-29697966
13.
Stability and Vapor Pressure of Aqueous Aggregates and Aerosols Containing a Monovalent Ion.
J Phys Chem A
; 121(13): 2597-2602, 2017 Apr 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-28282149
14.
Electron transport in real time from first-principles.
J Chem Phys
; 146(4): 044110, 2017 01 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-28147541
15.
The magnetic structure of ß-cobalt hydroxide and the effect of spin-orientation.
Phys Chem Chem Phys
; 18(44): 30407-30414, 2016 Nov 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-27781223
16.
Nitrosodisulfide [S2NO]- (perthionitrite) is a true intermediate during the "cross-talk" of nitrosyl and sulfide.
Phys Chem Chem Phys
; 18(43): 30047-30052, 2016 Nov 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-27774554
17.
Hydrogen-Bond Heterogeneity Boosts Hydrophobicity of Solid Interfaces.
J Am Chem Soc
; 137(33): 10618-23, 2015 Aug 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-26241823
18.
Vapor pressure of water nanodroplets.
J Am Chem Soc
; 136(12): 4508-14, 2014 Mar 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-24580542
19.
A simple grand canonical approach to compute the vapor pressure of bulk and finite size systems.
J Chem Phys
; 140(6): 064111, 2014 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-24527904
20.
Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework.
J Chem Phys
; 140(16): 164105, 2014 Apr 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-24784251