Detalles de la búsqueda
1.
DFT Study of Photochemical Properties and Radiative Forcing Efficiency Features of the Stereoisomers cis- and trans-CHClâCH-CF3.
J Phys Chem A
; 123(48): 10437-10445, 2019 Dec 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-31697499
2.
Revision of the thermodynamics of the proton in gas phase.
J Phys Chem A
; 118(46): 11090-7, 2014 Nov 20.
Artículo
en Inglés
| MEDLINE | ID: mdl-25338234
3.
Structures of protonated methanol clusters and temperature effects.
J Chem Phys
; 138(18): 184301, 2013 May 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-23676038
4.
DFT investigation on the structural and vibrational behaviours of the non-protein amino acids in hybrid explicit/continuum solvent: a case of the zwitterions γ-aminobutyric and α - aminoisobutyric acids.
J Mol Model
; 30(1): 17, 2023 Dec 29.
Artículo
en Inglés
| MEDLINE | ID: mdl-38157064
5.
Spectroscopic, quantum chemical, molecular docking and molecular dynamics investigations of hydroxylic indole-3-pyruvic acid: a potent candidate for nonlinear optical applications and Alzheimer's drug.
J Biomol Struct Dyn
; 40(21): 10651-10664, 2022.
Artículo
en Inglés
| MEDLINE | ID: mdl-34263703
6.
Energy maps, side chain conformational flexibility, and vibrational features of polar amino acids L-serine and L-threonine in aqueous environment.
J Chem Phys
; 135(5): 055101, 2011 Aug 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-21823732
7.
Temperature-dependent oxidation of BSCAPE molecule in methanol medium.
J Mol Graph Model
; 105: 107850, 2021 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-33592351
8.
Insight of UV-vis spectra and atmospheric implication for the reaction of ËOH radical towards glyphosate herbicide and its hydrates.
RSC Adv
; 11(27): 16404-16418, 2021 Apr 30.
Artículo
en Inglés
| MEDLINE | ID: mdl-35479155
9.
Theoretical investigation of the atmospheric implication for the reaction of â¢OH radical with CF2C(CH3)-CX3, X = H, F.
J Mol Graph Model
; 106: 107905, 2021 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-33984816
10.
Characterization of engine lubricants by fluorescence spectroscopy and chemometrics.
Spectrochim Acta A Mol Biomol Spectrosc
; 252: 119539, 2021 May 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-33588363
11.
Unusual quantum interference in the S1 state of DABCO and observation of intramolecular vibrational redistribution.
J Phys Chem A
; 114(9): 3313-9, 2010 Mar 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-20000592
12.
Infrared spectra of PEHA molecule and its resistance to oxidation in water and methanol media at 298.15 K: solvent cluster size dependency.
J Mol Model
; 26(11): 323, 2020 Oct 29.
Artículo
en Inglés
| MEDLINE | ID: mdl-33123831
13.
Effects of counterions and solvents on the geometrical and vibrational features of dinucleoside-monophosphate (dNMP): case of 3',5'-dideoxycytidine-monophosphate (dDCMP).
J Mol Model
; 26(5): 99, 2020 Apr 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-32285211
14.
Electronic transitions and ESIPT kinetics of the thienyl-3-hydroxychromone nucleobase surrogate in DNA duplexes: a DFT/MD-TDDFT study.
RSC Adv
; 10(13): 7349-7359, 2020 Feb 18.
Artículo
en Inglés
| MEDLINE | ID: mdl-35492175
15.
Vibrational analysis of amino acids and short peptides in hydrated media. IV. Amino acids with hydrophobic side chains: L-alanine, L-valine, and L-isoleucine.
J Phys Chem B
; 113(10): 3169-78, 2009 Mar 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-19708268
16.
Thermodynamic of solvation, solute - Solvent electron transfer and ionization potential of BSCAPE molecule and its UV-vis spectra in aqueous solution.
J Mol Graph Model
; 92: 100-111, 2019 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-31349123
17.
Hydration of l-glycylvaline and l-glycylvalylglycine zwitterions: Structural and vibrational studies using DFT method.
J Mol Graph Model
; 88: 194-202, 2019 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-30711801
18.
DFT study of geometrical and vibrational features of a 3',5'-deoxydisugar-monophosphate (dDSMP) DNA model in the presence of counterions and solvent.
J Mol Model
; 24(4): 88, 2018 Mar 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-29516189
19.
Structure, antioxidative potency and potential scavenging of OH and OOH of phenylethyl-3,4-dihydroxyhydrocinnamate in protic and aprotic media: DFT study.
J Mol Graph Model
; 78: 221-233, 2017 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-29101851
20.
Solvent effects on the structures and vibrational features of zwitterionic dipeptides: L-diglycine and L-dialanine.
J Mol Model
; 21(8): 189, 2015 Aug.
Artículo
en Inglés
| MEDLINE | ID: mdl-26149753