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MAURICIO ALCOLEA PALAFOX
MAURICIO ALCOLEA PALAFOX
professor of Chemical Physics
Dirección de correo verificada de ucm.es
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Scaling factors for the prediction of vibrational spectra. I. Benzene molecule
M Alcolea Palafox
International Journal of Quantum Chemistry 77 (3), 661-684, 2000
5492000
Femtosecond laser reshaping yields gold nanorods with ultranarrow surface plasmon resonances
G González-Rubio, P Díaz-Núñez, A Rivera, A Prada, G Tardajos, ...
Science 358 (6363), 640-644, 2017
2722017
3, 5-Difluorobenzonitrile: ab initio calculations, FTIR and Raman spectra
VK Rastogi, MA Palafox, RP Tanwar, L Mittal
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 58 (9 …, 2002
2252002
Quantum chemical predictions of the vibrational spectra of polyatomic molecules.: The uracil molecule and two derivatives
MA Palafox, VK Rastogi
Spectrochimica acta part A: Molecular and biomolecular spectroscopy 58 (3 …, 2002
2062002
Scaling factors for the prediction of vibrational spectra. II. The aniline molecule and several derivatives
MA Palafox, M Gill, NJ Nunez, VK Rastogi, L Mittal, R Sharma
International journal of quantum chemistry 103 (4), 394-421, 2005
1732005
FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular geometry of biomolecule 5-aminouracil
MA Palafox, G Tardajos, A Guerrero-Martínez, VK Rastogi, D Mishra, ...
Chemical Physics 340 (1-3), 17-31, 2007
1312007
Accurate scaling of the vibrational spectra of aniline and several derivatives
MA Palafox, JL Nunez, M Gil
Journal of Molecular Structure: THEOCHEM 593 (1-3), 101-131, 2002
1232002
FTIR and FT‐Raman spectra and density functional computations of the vibrational spectra, molecular geometry and atomic charges of the biomolecule: 5‐bromouracil
VK Rastogi, MA Palafox, L Mittal, N Peica, W Kiefer, K Lang, SP Ojha
Journal of Raman Spectroscopy: An International Journal for Original Work in …, 2007
1112007
The hydration effect on the uracil frequencies: an experimental and quantum chemical study
MA Palafox, N Iza, M Gil
Journal of Molecular Structure: THEOCHEM 585 (1-3), 69-92, 2002
892002
DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers
MA Palafox
Physical Sciences Reviews 3 (6), 20170184, 2018
842018
Density functional theory calculations and vibrational spectral analysis of 3, 5-(dinitrobenzoic acid)
M Amalanathan, VK Rastogi, IH Joe, MA Palafox, R Tomar
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 78 (5 …, 2011
822011
Vibrational frequencies and structure of 2-thiouracil by Hartree–Fock, post-Hartree–Fock and density functional methods
MA Palafox, VK Rastogi, RP Tanwar, L Mittal
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 59 (11 …, 2003
752003
The prediction of vibrational spectra: The use of scale factors
M Alcolea Palafox
ChemInform 30 (24), no-no, 1999
711999
Fourier transform Raman spectrum and ab initio and density functional computations of the vibrational spectrum, molecular geometry, atomic charges and some …
VK Rastogi, V Jain, RA Yadav, C Singh, MA Palafox
Journal of Raman Spectroscopy 31 (7), 595-603, 2000
702000
FTIR and FT‐Raman spectra of 5‐methyluracil (thymine)
VK Rastogi, C Singh, V Jain, MA Palafox
Journal of Raman Spectroscopy 31 (11), 1005-1012, 2000
692000
Vibrational spectra, tautomerism and thermodynamics of anticarcinogenic drug: 5-Fluorouracil
VK Rastogi, MA Palafox
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 79 (5 …, 2011
622011
Benzonitriles: Survey of their importance and scaling of their vibrational frequencies
M Alcolea Palafox, VK Rastogi, L Mittal
International journal of quantum chemistry 94 (4), 189-204, 2003
602003
Developments in the application of 1, 2, 3-triazoles in cancer treatment
KI Slavova, LT Todorov, NP Belskaya, MA Palafox, IP Kostova
Recent Patents on Anti-Cancer Drug Discovery 15 (2), 92-112, 2020
552020
Simulation of the first hydration shell of nucleosides D4T and thymidine: structures obtained using MP2 and DFT methods
MA Palafox, N Iza, M Fuente, R Navarro
The Journal of Physical Chemistry B 113 (8), 2458-2476, 2009
552009
Theoretical quantum chemical study of benzoic acid: Geometrical parameters and vibrational wavenumbers
MA Palafox, JL Nunez, M Gil
International journal of quantum chemistry 89 (1), 1-24, 2002
542002
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Artículos 1–20