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1.
Theoretical Study of Proton Tunneling in the Imidazole-Imidazolium Complex.
J Phys Chem A
; 125(32): 6902-6912, 2021 Aug 19.
Artículo
en Inglés
| MEDLINE | ID: mdl-34350765
2.
Comparison of the Hydrogen Bond Interaction Dynamics in the Guanine and Cytosine Crystals: Ab Initio Molecular Dynamics and Spectroscopic Study.
J Phys Chem A
; 123(50): 10757-10763, 2019 Dec 19.
Artículo
en Inglés
| MEDLINE | ID: mdl-31735026
3.
Path Integral Calculation of the Hydrogen/Deuterium Kinetic Isotope Effect in Monoamine Oxidase A-Catalyzed Decomposition of Benzylamine.
Molecules
; 24(23)2019 Nov 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-31795294
4.
Quantum-mechanical study of energies, structures, and vibrational spectra of the H(D)Cl complexed with dimethyl ether.
J Chem Phys
; 143(20): 204302, 2015 Nov 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-26627954
5.
A comparison of the hydrogen bond interaction dynamics in the adenine and thymine crystals: BOMD and spectroscopic study.
Spectrochim Acta A Mol Biomol Spectrosc
; 237: 118398, 2020 Aug 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-32361519
6.
Theoretical study of proton tunneling in the excited state of tropolone.
J Chem Phys
; 130(16): 164306, 2009 Apr 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-19405578
7.
Spectroscopic study of uracil, 1-methyluracil and 1-methyl-4-thiouracil: Hydrogen bond interactions in crystals and ab-initio molecular dynamics.
Spectrochim Acta A Mol Biomol Spectrosc
; 197: 194-201, 2018 May 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-29395929
8.
Infrared Spectroscopy and Born-Oppenheimer Molecular Dynamics Simulation Study on Deuterium Substitution in the Crystalline Benzoic Acid.
J Phys Chem B
; 121(3): 479-489, 2017 01 26.
Artículo
en Inglés
| MEDLINE | ID: mdl-28005373
9.
Theoretical modeling of infrared spectra of hydrogen-bonded crystals of salicylic acid.
Spectrochim Acta A Mol Biomol Spectrosc
; 64(3): 757-60, 2006 Jun.
Artículo
en Inglés
| MEDLINE | ID: mdl-16387543
10.
Born-Oppenheimer Molecular Dynamics Study on Proton Dynamics of Strong Hydrogen Bonds in Aspirin Crystals, with Emphasis on Differences between Two Crystal Forms.
J Phys Chem B
; 120(16): 3854-62, 2016 04 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-27045959
11.
Car-Parrinello Molecular Dynamics Simulations of Infrared Spectra of Crystalline Vitamin C with Analysis of Double Minimum Proton Potentials for Medium-Strong Hydrogen Bonds.
J Phys Chem B
; 119(25): 7922-30, 2015 Jun 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-26028251
12.
Investigation of hydrogen bonds properties in the terephthalic acid crystal, using molecular dynamics method.
Spectrochim Acta A Mol Biomol Spectrosc
; 130: 488-93, 2014 Sep 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-24813277
13.
Car-Parrinello simulation of the vibrational spectrum of a medium strong hydrogen bond by two-dimensional quantization of the nuclear motion: application to 2-hydroxy-5-nitrobenzamide.
J Phys Chem B
; 116(15): 4510-8, 2012 Apr 19.
Artículo
en Inglés
| MEDLINE | ID: mdl-22429110
14.
Theoretical description of hydrogen bonding in oxalic acid dimer and trimer based on the combined extended-transition-state energy decomposition analysis and natural orbitals for chemical valence (ETS-NOCV).
J Mol Model
; 16(11): 1789-95, 2010 Nov.
Artículo
en Inglés
| MEDLINE | ID: mdl-20505966
15.
Theoretical and spectroscopic study of infrared spectra of hydrogen-bonded 1-methyluracil crystal and its deuterated derivative.
J Chem Phys
; 128(16): 164506, 2008 Apr 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-18447458
16.
Theoretical modeling of the O-H stretching IR bands of hydrogen-bonded dimers of benzoic acid in S(0) and S(1) electronic states.
J Chem Phys
; 127(8): 084307, 2007 Aug 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-17764248
17.
Theoretical model of infrared spectra of hydrogen bonds in molecular crystals and its application to interpretation of infrared spectra of 1-methylthymine.
J Chem Phys
; 125(8): 084709, 2006 Aug 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-16965041
18.
Theoretical model for a tetrad of hydrogen bonds and its application to interpretation of infrared spectra of salicylic acid.
J Chem Phys
; 124(8): 084306, 2006 Feb 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-16512715
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