Detalhe da pesquisa
1.
Real-Time Time-Dependent Density Functional Theory for Simulating Nonequilibrium Electron Dynamics.
J Am Chem Soc
; 146(8): 5011-5029, 2024 Feb 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-38362887
2.
Theory of moment propagation for quantum dynamics in single-particle description.
J Chem Phys
; 160(6)2024 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-38349625
3.
Electronic Excitation Response of DNA to High-Energy Proton Radiation in Water.
Phys Rev Lett
; 130(11): 118401, 2023 Mar 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-37001078
4.
First-Principles Approach for Coupled Quantum Dynamics of Electrons and Protons in Heterogeneous Systems.
Phys Rev Lett
; 131(23): 238002, 2023 Dec 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-38134781
5.
First Principles Dynamics Study of Excited Hole Relaxation in DNA.
Chemphyschem
; 23(1): e202100521, 2022 01 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-34494706
6.
Nonlinear electronic excitation in water under proton irradiation: a first principles study.
Phys Chem Chem Phys
; 24(9): 5598-5603, 2022 Mar 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-35175259
7.
Nuclear-electronic orbital approach to quantization of protons in periodic electronic structure calculations.
J Chem Phys
; 156(22): 224111, 2022 Jun 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-35705422
8.
Excitation energy-dependent photocurrent switching in a single-molecule photodiode.
Proc Natl Acad Sci U S A
; 116(33): 16198-16203, 2019 08 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-31366631
9.
Dynamical transition orbitals: A particle-hole description in real-time TDDFT dynamics.
J Chem Phys
; 154(5): 054107, 2021 Feb 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-33557544
10.
Simulating electronic excitation and dynamics with real-time propagation approach to TDDFT within plane-wave pseudopotential formulation.
J Chem Phys
; 155(10): 100901, 2021 Sep 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-34525811
11.
All-electron real-time and imaginary-time time-dependent density functional theory within a numeric atom-centered basis function framework.
J Chem Phys
; 155(15): 154801, 2021 Oct 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-34686041
12.
Temperature dependence of nuclear quantum effects on liquid water via artificial neural network model based on SCAN meta-GGA functional.
J Chem Phys
; 153(4): 044114, 2020 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-32752675
13.
All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals.
J Chem Phys
; 152(4): 044105, 2020 Jan 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-32007075
14.
Electronic Excitation Dynamics in DNA under Proton and α-Particle Irradiation.
J Am Chem Soc
; 141(13): 5241-5251, 2019 04 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-30864797
15.
K-Shell Core-Electron Excitations in Electronic Stopping of Protons in Water from First Principles.
Phys Rev Lett
; 123(6): 066401, 2019 Aug 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-31491149
16.
Propagation of maximally localized Wannier functions in real-time TDDFT.
J Chem Phys
; 150(19): 194113, 2019 May 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-31117778
17.
Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites.
Phys Rev Lett
; 121(14): 146401, 2018 Oct 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-30339426
18.
Dependence of hot electron transfer on surface coverage and adsorbate species at semiconductor-molecule interfaces.
Phys Chem Chem Phys
; 20(18): 12986-12991, 2018 May 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-29707709
19.
Plane-wave pseudopotential implementation and performance of SCAN meta-GGA exchange-correlation functional for extended systems.
J Chem Phys
; 146(22): 224105, 2017 Jun 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-29166050
20.
Diffusion quantum Monte Carlo study of martensitic phase transition energetics: The case of phosphorene.
J Chem Phys
; 145(12): 124705, 2016 Sep 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-27782656