Detalhe da pesquisa
1.
Elucidating the conformational change and electronic absorption spectrum of p-dimethylamino-cinnamaldehyde merocyanine across different solvent polarities.
J Chem Phys
; 159(7)2023 Aug 21.
Artigo
Inglês
| MEDLINE | ID: mdl-37594066
2.
Applicability of DFT functionals for evaluating the first hyperpolarizability of phenol blue in solution.
J Chem Phys
; 154(9): 094501, 2021 Mar 07.
Artigo
Inglês
| MEDLINE | ID: mdl-33685136
3.
Assessing the structure and first hyperpolarizability of Li@B10H14 in solution: a sequential QM/MM study using the ASEC-FEG method.
Phys Chem Chem Phys
; 22(30): 17314-17324, 2020 Aug 14.
Artigo
Inglês
| MEDLINE | ID: mdl-32691034
4.
Zwitterionization of glycine in water environment: Stabilization mechanism and NMR spectral signatures.
J Chem Phys
; 148(2): 024305, 2018 Jan 14.
Artigo
Inglês
| MEDLINE | ID: mdl-29331136
5.
Confirming the relationship between first hyperpolarizability and the bond length alternation coordinate for merocyanine dyes.
J Chem Phys
; 146(22): 224505, 2017 Jun 14.
Artigo
Inglês
| MEDLINE | ID: mdl-29166085
6.
Elucidating the structure of merocyanine dyes with the ASEC-FEG method. Phenol blue in solution.
J Chem Phys
; 145(19): 194301, 2016 Nov 21.
Artigo
Inglês
| MEDLINE | ID: mdl-27875890
7.
Monte Carlo-quantum mechanics study of magnetic properties of hydrogen peroxide in liquid water.
J Phys Chem A
; 118(32): 6239-47, 2014 Aug 14.
Artigo
Inglês
| MEDLINE | ID: mdl-25046573
8.
Free-Energy Landscape of the SN2 Reaction CH3Br + Cl- â CH3Cl + Br- in Different Liquid Environments.
J Phys Chem B
; 126(20): 3685-3692, 2022 May 26.
Artigo
Inglês
| MEDLINE | ID: mdl-35543431
9.
Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments.
J Comput Chem
; 31(10): 2046-55, 2010 Jul 30.
Artigo
Inglês
| MEDLINE | ID: mdl-20127744
10.
NMR chemical shielding and spin-spin coupling constants of liquid NH3: a systematic investigation using the sequential QM/MM method.
J Phys Chem A
; 113(52): 14936-42, 2009 Dec 31.
Artigo
Inglês
| MEDLINE | ID: mdl-19746949
11.
Ab initio study of weakly bound halogen complexes: RXâ¯PH3.
J Mol Model
; 19(1): 329-36, 2013 Jan.
Artigo
Inglês
| MEDLINE | ID: mdl-22895850
12.
Electronic properties of water in liquid environment. A sequential QM/MM study using the free energy gradient method.
J Phys Chem B
; 116(36): 11247-54, 2012 Sep 13.
Artigo
Inglês
| MEDLINE | ID: mdl-22894550
13.
Combined Monte Carlo and quantum mechanics study of the solvatochromism of phenol in water. The origin of the blue shift of the lowest pi-pi* transition.
Phys Chem Chem Phys
; 11(9): 1388-96, 2009 Mar 07.
Artigo
Inglês
| MEDLINE | ID: mdl-19224040
14.
Solvent effects on the UV-visible absorption spectrum of benzophenone in water: a combined Monte Carlo quantum mechanics study including solute polarization.
J Chem Phys
; 126(3): 034507, 2007 Jan 21.
Artigo
Inglês
| MEDLINE | ID: mdl-17249884
15.
Asequential Monte Carlo quantum mechanics study of the hydrogen-bond interaction and the solvatochromic shift of the n-pi* transition of acrolein in water.
J Chem Phys
; 123(12): 124307, 2005 Sep 22.
Artigo
Inglês
| MEDLINE | ID: mdl-16392482