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1.
Influence of Temperature on the Rotameric Forms of the Propyl Acetate Molecule: Raman and FTIR Spectroscopic Studies Aided by ab Initio and Car-Parrinello Molecular Dynamics Simulations.
J Phys Chem A
; 119(29): 8062-75, 2015 Jul 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-26145705
2.
Conformational preferences of ethyl propionate molecule: Raman, temperature dependent FTIR spectroscopic study aided by ab initio quantum chemical and Car-Parrinello molecular dynamics simulation studies.
J Phys Chem A
; 117(23): 4838-50, 2013 Jun 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-23713825
3.
Adsorption of 4-Mercapto Pyridine with Gold Nanoparticles Embedded in the Langmuir-Blodgett Film Matrix of Stearic Acid: SERS, XPS Studies Aided by Born-Oppenheimer on the Fly Dynamics, Time-Resolved Wavelet Transform Theory, and DFT.
ACS Omega
; 7(32): 27818-27830, 2022 Aug 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-35990435
4.
Physics behind the Barrier to Internal Rotation of an Acetyl Chloride Molecule: A Combined Approach from Density Functional Theory, Car-Parrinello Molecular Dynamics, and Time-Resolved Wavelet Transform Theory.
ACS Omega
; 3(6): 6794-6803, 2018 Jun 30.
Artículo
en Inglés
| MEDLINE | ID: mdl-31458850
5.
Vibrational analysis of the conformers and understanding the genesis of the internal rotational barriers of Isobutyl Cyanide molecule.
Spectrochim Acta A Mol Biomol Spectrosc
; 96: 837-47, 2012 Oct.
Artículo
en Inglés
| MEDLINE | ID: mdl-22925912
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