Detalhe da pesquisa
1.
Non-ergodic fragmentation upon collision-induced activation of cysteine-water cluster cations.
Phys Chem Chem Phys
; 25(7): 5361-5371, 2023 Feb 15.
Artigo
Inglês
| MEDLINE | ID: mdl-36647750
2.
A general approach to study molecular fragmentation and energy redistribution after an ionizing event.
Phys Chem Chem Phys
; 23(3): 1859-1867, 2021 Jan 28.
Artigo
Inglês
| MEDLINE | ID: mdl-33439170
3.
Unraveling the structural stability and the electronic structure of ThO2 clusters.
Phys Chem Chem Phys
; 22(33): 18614-18621, 2020 Sep 07.
Artigo
Inglês
| MEDLINE | ID: mdl-32789326
4.
SCC-DFTB Parameters for Fe-C Interactions.
J Phys Chem A
; 124(46): 9674-9682, 2020 Nov 19.
Artigo
Inglês
| MEDLINE | ID: mdl-33164521
5.
Fully versus constrained statistical fragmentation of carbon clusters and their heteronuclear derivatives.
J Chem Phys
; 150(14): 144301, 2019 Apr 14.
Artigo
Inglês
| MEDLINE | ID: mdl-30981259
6.
Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations.
J Phys Chem A
; 122(16): 4153-4166, 2018 Apr 26.
Artigo
Inglês
| MEDLINE | ID: mdl-29543456
7.
Structure, Ionization, and Fragmentation of Neutral and Positively Charged Hydrogenated Carbon Clusters: C(n)H(m)(q+) (n = 1-5, m = 1-4, q = 0-3).
J Phys Chem A
; 120(4): 588-605, 2016 Feb 04.
Artigo
Inglês
| MEDLINE | ID: mdl-26683517
8.
Communication: unraveling the (4)He droplet-mediated soft-landing from ab initio-assisted and time-resolved density functional simulations: Au@(4)He300/TiO2(110).
J Chem Phys
; 142(13): 131101, 2015 Apr 07.
Artigo
Inglês
| MEDLINE | ID: mdl-25854219
9.
Solvent states and spectroscopy of doped helium clusters as a quantum-chemistry-like problem.
Phys Chem Chem Phys
; 15(25): 10126-40, 2013 Jul 07.
Artigo
Inglês
| MEDLINE | ID: mdl-23595125
10.
Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systems.
J Chem Phys
; 138(18): 184113, 2013 May 14.
Artigo
Inglês
| MEDLINE | ID: mdl-23676035
11.
Helium mediated deposition: modeling the He-TiO2(110)-(1×1) interaction potential and application to the collision of a helium droplet from density functional calculations.
J Chem Phys
; 136(12): 124703, 2012 Mar 28.
Artigo
Inglês
| MEDLINE | ID: mdl-22462884
12.
Quantum solvent states and rovibrational spectra of small doped (3)He clusters through the full-configuration-interaction nuclear orbital approach: The ((3)He)(N)-Cl(2)(X) case (N
J Chem Phys
; 132(19): 194313, 2010 May 21.
Artigo
Inglês
| MEDLINE | ID: mdl-20499969
13.
Development of Density Functional Tight-Binding Parameters Using Relative Energy Fitting and Particle Swarm Optimization.
J Chem Theory Comput
; 16(3): 1469-1481, 2020 Mar 10.
Artigo
Inglês
| MEDLINE | ID: mdl-32078317
14.
Dissociation dynamics of the diamondoid adamantane upon photoionization by XUV femtosecond pulses.
Sci Rep
; 10(1): 2884, 2020 Feb 19.
Artigo
Inglês
| MEDLINE | ID: mdl-32076001
15.
M3C: A Computational Approach To Describe Statistical Fragmentation of Excited Molecules and Clusters.
J Chem Theory Comput
; 13(3): 992-1009, 2017 Mar 14.
Artigo
Inglês
| MEDLINE | ID: mdl-28005371
16.
Graph theoretical similarity approach to compare molecular electrostatic potentials.
J Chem Inf Model
; 48(1): 109-18, 2008 Jan.
Artigo
Inglês
| MEDLINE | ID: mdl-18166018
17.
Apmo: un prograaa computacional para el estudiode efectos cuánticos nucleares mediante la teoría del orbital molecular electrónico y no electrónico / Apmo: a comuter program based on the electronic and non-electronic molecular orbital theory for studies of nuclear quantum effetts / Apmo: umprogramaa computacional para o estudo dos efeito quânticos nuclleares por meio do teoria do orbital molecular eletrônico e não - elerôônico
Rev. colomb. quím. (Bogotá)
; 37(1): 93-103, abr. 2008. ilus, tab
Artigo
Espanhol
| LILACS | ID: lil-636621