Detalhe da pesquisa
1.
AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics.
Int J High Perform Comput Appl
; 35(5): 432-451, 2021 Sep.
Artigo
em Inglês
| MEDLINE | ID: mdl-38603008
2.
Specific cation effects at aqueous solution-vapor interfaces: Surfactant-like behavior of Li+ revealed by experiments and simulations.
Proc Natl Acad Sci U S A
; 114(51): 13363-13368, 2017 12 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-29078311
3.
Simulation and theory of ions at atmospherically relevant aqueous liquid-air interfaces.
Annu Rev Phys Chem
; 64: 339-59, 2013.
Artigo
em Inglês
| MEDLINE | ID: mdl-23331311
4.
Interactions of gaseous HNO3 and water with individual and mixed alkyl self-assembled monolayers at room temperature.
Phys Chem Chem Phys
; 16(6): 2358-67, 2014 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-24352159
5.
Thermodynamics of iodide adsorption at the instantaneous air-water interface.
J Chem Phys
; 138(11): 114709, 2013 Mar 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-23534655
6.
Understanding hydrogen sorption in a polar metal-organic framework with constricted channels.
J Chem Phys
; 136(3): 034705, 2012 Jan 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-22280775
7.
Atomic charges derived from electrostatic potentials for molecular and periodic systems.
J Phys Chem A
; 114(37): 10225-33, 2010 Sep 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-20795694
8.
On the mechanism of hydrogen storage in a metal-organic framework material.
J Am Chem Soc
; 129(49): 15202-10, 2007 Dec 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-17999501
9.
Electrochemical Surface Potential Due to Classical Point Charge Models Drives Anion Adsorption to the Air-Water Interface.
J Phys Chem Lett
; 3(11): 1565-70, 2012 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-26285639
10.
Dissociation of strong acid revisited: X-ray photoelectron spectroscopy and molecular dynamics simulations of HNO3 in water.
J Phys Chem B
; 115(30): 9445-51, 2011 Aug 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-21688845
11.
An Accurate and Transferable Intermolecular Diatomic Hydrogen Potential for Condensed Phase Simulation.
J Chem Theory Comput
; 4(8): 1332-7, 2008 Aug.
Artigo
em Inglês
| MEDLINE | ID: mdl-26631708