Detalhe da pesquisa
1.
Mediating Photochemical Reaction Rates at Lewis Acidic Rare Earths by Selective Energy Loss to 4f-Electron States.
J Am Chem Soc
; 145(30): 16374-16382, 2023 Aug 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-37467432
2.
Controlling Extraction of Rare Earth Elements Using Functionalized Aryl-vinyl Phosphonic Acid Esters.
Inorg Chem
; 62(40): 16343-16353, 2023 Oct 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-37751598
3.
Message-passing neural networks for high-throughput polymer screening.
J Chem Phys
; 150(23): 234111, 2019 Jun 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-31228909
4.
Resonance Raman and temperature-dependent electronic absorption spectra of cavity and noncavity models of the hydrated electron.
Proc Natl Acad Sci U S A
; 110(8): 2712-7, 2013 Feb 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-23382233
5.
Simulating the formation of sodium:electron tight-contact pairs: watching the solvation of atoms in liquids one molecule at a time.
J Phys Chem A
; 115(23): 5887-94, 2011 Jun 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-21428430
6.
First principles multielectron mixed quantum/classical simulations in the condensed phase. I. An efficient Fourier-grid method for solving the many-electron problem.
J Chem Phys
; 132(14): 144101, 2010 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-20405979
7.
First principles multielectron mixed quantum/classical simulations in the condensed phase. II. The charge-transfer-to-solvent states of sodium anions in liquid tetrahydrofuran.
J Chem Phys
; 132(14): 144102, 2010 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-20405980
8.
The roles of electronic exchange and correlation in charge-transfer- to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase.
J Chem Phys
; 129(16): 164505, 2008 Oct 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-19045282
9.
Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer.
Chem Sci
; 8(4): 2597-2609, 2017 Apr 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-28553494
10.
Full configuration interaction computer simulation study of the thermodynamic and kinetic stability of hydrated dielectrons.
J Phys Chem B
; 110(2): 1006-14, 2006 Jan 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-16471635
11.
Nonadiabatic molecular dynamics simulations of correlated electrons in solution. 1. Full configuration interaction (CI) excited-state relaxation dynamics of hydrated dielectrons.
J Phys Chem B
; 110(19): 9681-91, 2006 May 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-16686519
12.
Nonadiabatic molecular dynamics simulations of correlated electrons in solution. 2. A prediction for the observation of hydrated dielectrons with pump-probe spectroscopy.
J Phys Chem B
; 110(19): 9692-7, 2006 May 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-16686520
13.
Exploring the role of decoherence in condensed-phase nonadiabatic dynamics: a comparison of different mixed quantum/classical simulation algorithms for the excited hydrated electron.
J Phys Chem B
; 110(40): 20055-66, 2006 Oct 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-17020394
14.
Close Packing of Nitroxide Radicals in Stable Organic Radical Polymeric Materials.
J Phys Chem Lett
; 6(8): 1414-9, 2015 Apr 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-26263144
15.
Comment on "An electron-water pseudopotential for condensed phase simulation" [J. Chem. Phys. 86, 3462 (1987)].
J Chem Phys
; 131(3): 037101; author reply 037102, 2009 Jul 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-19624239
16.
Quenching of the perylene fluorophore by stable nitroxide radical-containing macromolecules.
J Phys Chem B
; 118(43): 12541-8, 2014 Oct 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-25329883
17.
Does the hydrated electron occupy a cavity?
Science
; 329(5987): 65-9, 2010 Jul 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-20595609
18.
Nature of sodium atoms/(Na(+), e(-)) contact pairs in liquid tetrahydrofuran.
J Phys Chem B
; 114(35): 11535-43, 2010 Sep 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-20809654
19.
Watching Na atoms solvate into (Na+,e-) contact pairs: untangling the ultrafast charge-transfer-to-solvent dynamics of Na- in tetrahydrofuran (THF).
J Phys Chem A
; 111(24): 5144-57, 2007 Jun 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-17523607
20.
The structure of the hydrated electron. Part 2. A mixed quantum/classical molecular dynamics embedded cluster density functional theory: single-excitation configuration interaction study.
J Phys Chem A
; 111(24): 5232-43, 2007 Jun 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-17530823