Detalhe da pesquisa
1.
Ultrafast electron diffraction of photoexcited gas-phase cyclobutanone predicted by ab initio multiple cloning simulations.
J Chem Phys
; 160(16)2024 Apr 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-38661201
2.
Electronic energies from coupled fermionic "Zombie" states' imaginary time evolution.
J Chem Phys
; 156(17): 174116, 2022 May 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-35525640
3.
Simulation of the effect of vibrational pre-excitation on the dynamics of pyrrole photo-dissociation.
J Chem Phys
; 154(10): 104119, 2021 Mar 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-33722013
4.
Efficient simulation of time- and frequency-resolved four-wave-mixing signals with a multiconfigurational Ehrenfest approach.
J Chem Phys
; 154(5): 054105, 2021 Feb 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-33557567
5.
Mechanical Unfolding of Proteins-A Comparative Nonequilibrium Molecular Dynamics Study.
Biophys J
; 119(5): 939-949, 2020 09 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-32822586
6.
Ultrafast photodissociation dynamics of pyrazole, imidazole and their deuterated derivatives using ab initio multiple cloning.
Phys Chem Chem Phys
; 21(19): 9987-9995, 2019 May 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-31041956
7.
Ultrafast photodissociation dynamics of 2-ethylpyrrole: adding insight to experiment with ab initio multiple cloning.
Phys Chem Chem Phys
; 21(7): 3832-3841, 2019 Feb 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-30698166
8.
Dynamics of a one-dimensional Holstein polaron: The multiconfigurational Ehrenfest method.
J Chem Phys
; 151(24): 244116, 2019 Dec 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-31893906
9.
Zombie states for description of structure and dynamics of multi-electron systems.
J Chem Phys
; 148(19): 194109, 2018 May 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-30307252
10.
Toward fully quantum modelling of ultrafast photodissociation imaging experiments. Treating tunnelling in the ab initio multiple cloning approach.
Faraday Discuss
; 194: 81-94, 2016 12 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-27711808
11.
Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach.
Phys Chem Chem Phys
; 18(15): 10028-40, 2016 Apr 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-27004611
12.
A two-layer approach to the coupled coherent states method.
J Chem Phys
; 144(2): 024111, 2016 Jan 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-26772558
13.
Ab initio multiple cloning simulations of pyrrole photodissociation: TKER spectra and velocity map imaging.
Phys Chem Chem Phys
; 17(5): 3316-25, 2015 Feb 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-25523235
14.
Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics.
J Chem Phys
; 141(5): 054110, 2014 Aug 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-25106573
15.
Simulation of ultrafast photodynamics of pyrrole with a multiconfigurational Ehrenfest method.
Phys Chem Chem Phys
; 15(38): 16227-35, 2013 Oct 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-23995976
16.
Numerical implementation and test of the modified variational multiconfigurational Gaussian method for high-dimensional quantum dynamics.
J Phys Chem A
; 117(32): 6948-59, 2013 Aug 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-23586595
17.
NEXMD v2.0 Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations.
J Chem Theory Comput
; 19(16): 5356-5368, 2023 Aug 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-37506288
18.
On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method.
J Chem Phys
; 137(22): 22A506, 2012 Dec 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-23249043
19.
Peptide kinetics from picoseconds to microseconds using boxed molecular dynamics: power law rate coefficients in cyclisation reactions.
J Chem Phys
; 137(16): 165102, 2012 Oct 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-23126740
20.
Quasi-classical trajectories study of Ne2Br2(B) vibrational predissociation: kinetics and product distributions.
J Chem Phys
; 136(14): 144303, 2012 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-22502514