Detalhe da pesquisa
1.
Battling Chemical Weapons with Zirconium Hydroxide Nanoparticle Sorbent: Impact of Environmental Contaminants on Sarin Sequestration and Decomposition.
Langmuir
; 37(23): 6923-6934, 2021 06 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-34062060
2.
Dissipative particle dynamics with reactions: Application to RDX decomposition.
J Chem Phys
; 151(11): 114112, 2019 Sep 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-31542009
3.
Hydrolysis of Dimethyl Methylphosphonate by the Cyclic Tetramer of Zirconium Hydroxide.
J Phys Chem A
; 121(40): 7690-7696, 2017 Oct 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-28925703
4.
Bimolecular Reactions between Dimethylnitramine and Its Radical Decomposition Products.
J Phys Chem A
; 121(8): 1544-1552, 2017 Mar 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-28145709
5.
Ab initio molecular dynamics of high-temperature unimolecular dissociation of gas-phase RDX and its dissociation products.
J Phys Chem A
; 119(12): 2747-59, 2015 Mar 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-25738393
6.
Thermodynamic and kinetic stabilities of CO2 oligomers.
J Chem Phys
; 138(13): 134304, 2013 Apr 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-23574224
7.
Self-consistent, constrained linear-combination-of-atomic-potentials approach to quantum mechanics.
J Chem Phys
; 134(4): 044122, 2011 Jan 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-21280702
8.
Shattering dissociation in high-energy molecular collisions between nitrate esters.
J Chem Phys
; 135(11): 114306, 2011 Sep 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-21950861
9.
Coherent multidimensional optical probes for electron correlations and exciton dynamics: from NMR to X-rays.
Acc Chem Res
; 42(4): 553-62, 2009 Apr 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-19323494
10.
Kinetics of Dimethyl Methylphosphonate Adsorption and Decomposition on Zirconium Hydroxide Using Variable Temperature In Situ Attenuated Total Reflection Infrared Spectroscopy.
ACS Appl Mater Interfaces
; 12(13): 14662-14671, 2020 Apr 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-32105054
11.
Electronic structure and molecular dynamics of breaking the RO-NO2 bond.
J Chem Phys
; 130(24): 244110, 2009 Jun 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-19566145
12.
Probing multiple core-hole interactions in the nitrogen K-edge of DNA base pairs by multidimensional attosecond X-ray spectroscopy. A simulation study.
J Phys Chem A
; 112(45): 11449-61, 2008 Nov 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-18928268
13.
Effect of the nonlocal exchange on the performance of the orbital-dependent correlation functionals from second-order perturbation theory.
J Chem Phys
; 129(12): 124109, 2008 Sep 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-19045008
14.
Coarse-Grain Model Simulations of Nonequilibrium Dynamics in Heterogeneous Materials.
J Phys Chem Lett
; 5(12): 2144-9, 2014 Jun 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-26270506
15.
Probing interactions between core-electron transitions by ultrafast two-dimensional x-ray coherent correlation spectroscopy.
J Chem Phys
; 128(18): 184307, 2008 May 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-18532812
16.
Coherent ultrafast core-hole correlation spectroscopy: x-ray analogues of multidimensional NMR.
Phys Rev Lett
; 99(16): 163001, 2007 Oct 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-17995246
17.
Ab initio correlation functionals from second-order perturbation theory.
J Chem Phys
; 125(10): 104108, 2006 Sep 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-16999516
18.
Ab initio density functional theory: the best of both worlds?
J Chem Phys
; 123(6): 62205, 2005 Aug 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-16122291