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An International Peer Reviewed Research Journal
Selected 35 Papers of M A Palafox and V K Rastogi
1. V.K. Rastogi, V. Jain, R.A. Yadav, C. Singh, and M. Alcolea Palafox
Fourier transform Raman spectrum and ab initio and density functional computations of the vibrational spectrum, molecular geometry, atomic charges and some molecular properties of the anticarcinogenic drug 5-fluorouracil
J. of Raman Spectroscopy, 31, 595-603 (2000) DOI: 10.1002/1097-4555(200007)31:7<595::AID-JRS582>3.0.CO;2-9
2. V.K. Rastogi, C. Singh, V. Jain, and M. Alcolea Palafox
FTIR and FT-Raman spectra of 5-methyluracil (thymine)
J. of Raman Spectroscopy, 31, 1005-1012 (2000)
Laser Raman and IR spectra and force fields for 2,4-dichlorobenzonitrile Spectrochimica Acta, 57A, 209-216 (2001) DOI:10.1016/S1386-1425(00)00327-9
4. M. Alcolea Palafox, V.K. Rastogi, C. Singh, and R.P. Tanwar
Ab initio calculations, FTIR and Raman spectra of 2,3-difluorobenzonitrile
Spectrochimica Acta, 57A, 2373-2389 (2001) DOI: 10.1016/S1386-1425(01)00397-3
5. M. Alcolea Palafox, and V.K. Rastogi
Quantum Chemical predictions of the vibrational spectra of polyatomic molecules. The uracil molecule and two derivatives
Spectrochimica Acta, 58A, 411-440 (2002) DOI: 10.1016/S1386-1425(01)00509-1
3,5-Difluorobenzonitrile: ab initio calculations, FTIR and Raman spectra
Spectrochimica Acta, 58A, 1987-2004 (2002) DOI: 10.1016/S1386-1425(01)00650-3
7. M. Alcolea Palafox, and V.K. Rastogi
Some procedures for predicting the wavenumbers of the spectra: The scaling
Book: Perspectives in Modern Optics & Optical Instrumentation, 91-98 (2002)
Edited by: J. Joseph, A. Sharma, V.K. Rastogi
Anita Publications
8. M. Alcolea Palafox, J.L. Núñez, M. Gil, and V.K. Rastogi
Scaling procedures for the prediction vibrational spectra: the benzene and aniline molecules, and some derivatives
Book: Perspectives in Engineering Optics, 356-391 (2002)
Edited by: K. Singh, V.K. Rastogi
Anita Publications
Vibrational frequencies and structure of 2-thiouracil by Hartree-Fock, post-Hartree-Fock and density functional methods
Spectrochimica Acta, 59A, 2473-2486 (2003) DOI: 10.1016/S1386-1425(02)00409-2
10. M. Alcolea Palafox, V.K. Rastogi, and L. Mittal
Benzonitriles: Survey of their importance and scaling of their vibrational frequencies
International J Quantum Chemistry, 94, 189-204 (2003)
11. M. Alcolea Palafox, M. Gil, J.L. Núñez, V.K. Rastogi, L. Mittal, and R. Sharma
Scaling factors for the prediction of vibrational spectra. II. The aniline molecule and several derivatives
International J Quantum Chemistry, 103 (4), 394-421 (2005) DOI: 10.1002/qua.20416
12. M. Alcolea Palafox, V.K. Rastogi, and J.K. Vats
4-aminobenzonitrile: ab initio calculations, FTIR and Raman spectra
J Raman Spectroscopy, 37, 85-99 (2006) DOI: 10.1002/jrs.1477
13. M. Alcolea Palafox, V.K. Rastogi, L. Mittal, W. Kiefer, and H.P. Mital
IR and Raman Spectra, Density Functional Computations of Vibrational Spectrum, Molecular Geometry, Atomic Charges, and some Molecular Properties of 3-aminobenzonitrile Molecule
International Quantum Chemistry, 106, 1885-1901 (2006) DOI: 10.1002/qua.20916
14. V.K. Rastogi, M. Alcolea Palafox, L. Mittal, N. Peica, W. Kiefer, K. Lang, S.P. Ojha
FTIR and FT-Raman spectra and density functional computations of the vibrational spectra, molecular geometry and atomic charges of the biomolecule: 5-Bromouracil
J. Raman Spectroscopy, 38 (10), 1227-1241 (2007) DOI: 10.1002/jrs.1725
15. V.K. Rastogi, M. Alcolea Palafox, S. Singhal, S.P. Ojha, and W. Kiefer
Geometrical parameters, vibrational wavenumbers and relationships established with six difluorobenzonitriles
International J Quantum Chemistry, 107, 5, 1099-1114 (2007) DOI: 10.1002/qua.21210
16. M. Alcolea Palafox, G. Tardajos, A. Guerrero-Martínez, V.K. Rastogi, D. Mishra, S.P. Ojha, and W. Kiefer
FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular geometry of biomolecule 5-aminouracil
Chemical Physics, 340, 17-31 (2007) DOI: 10.1016/j.chemphys.2007.07.032
17. M. Alcolea Palafox, J. Talaya, A. Guerrero-Martínez, G. Tardajos, K. Hitesh, J.K. Vats, V.K. Rastogi
Quantum chemical scaling and its importance: The infrared and Raman spectra of 5-bromouracil
Spectroscopy Letters, 43 (1), 51-59 (2010) DOI: 10.1080/00387010903261149
18. V.K. Rastogi, M. Alcolea Palafox, A. Guerrero-Martínez, G. Tardajos, J.K. Vats, I. Kostova, S. Schlucker, W. Kiefer
FT-IR and FT-Raman spectra, ab initio and desity functional computations of the vibrational spectra, molecular geometry, atomic charges and some molecular properties of the biomolecule 5-iodouracil
J Molecular Structure (Theochem), 940, 29-44 (2010) DOI: 10.1016/j.teochem.2009.10.003
19. M. Alcolea Palafox, V.K. Rastogi, A. Guerrero-Martínez, G. Tardajos, H. Joe, J.K. Vats
Simulation of a tetramer form of 5-iodouracil. The vibrational spectra and molecular structure in the isolated and in the solid state by using DFT calculations
Vibrational Spectroscopy, 52, 108-121 (2010) DOI: 10.1016/j.vibspec.2009.11.005
20. M. Alcolea Palafox, G. Tardajos, A. Guerrero-Martínez, J.K. Vats, H. Joe, V.K. Rastogi
Relationships observed in the structure and spectra of uracil and its 5-substituted derivatives.
Spectrochimica Acta, part A, 75, 1261-1269 (2010) DOI:10.1016/j.saa.2009.12.042
21. M. Amalanathan, V.K. Rastogi, I. Hubert Joe, M.Alcolea Palafox, Rashmi Tomar
Density functional theory calculations and Vibrational spectral analysis of 3,5-(Dinitro benzoic acid).
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 78, 1437-1444 (2011) DOI: 10.1016/j.saa.2011.01.023
22. M.Alcolea Palafox, V.K. Rastogi, H. Kumar, I. Kostova, J.K. Vats
Tautomerism in 5-bromouracil: relationships with other 5-haloderivatives and effect of the microhydration
Spectroscopy Letters, 44 , 4, 300-306 (2011) DOI: 10.1080/00387010.2010.524963
23. M.Alcolea Palafox, V.K. Rastogi, H. Kumar, I. Kostova, J.K. Vats
Vibrational spectra, Tautomerism and Thermodynamics of anticarcinogenic Drug: 5-Fluorouracil
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 79, 970-977 (2011) DOI: 10.1016/j.saa.2011.04.008
24. M. Alcolea Palafox, H. Kumar, M. Sharma, H. Joe, and V.K. Rastogi
Spectra and structure of uracil and its 5-haloderivatives: a review
Book: Advancements and Futuristic Trends in Material Science, (2011) pág. 70-87
Edited by: M. Saleem Khan, y A. Gupta
Allied Publishers Pvt Ltd, New Delhi (India), 2011. ISBN 978-81-8424-706-0
25. S. Ortiz, M. Alcolea Palafox, V.K. Rastogi, R. Tomer
Solid state simulation in the tetramer form of 5-aminoorotic acid: The vibrational spectra and molecular structure by using MP2 and DFT calculations
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 97, 948-962 (2012) DOI: 10.1016/j.saa.2012.06.048
26. S. Ortiz, M. Alcolea Palafox, V.K. Rastogi, T. Akitsu, I.H. Joe, S. Kumar
Simulation of a tetramer form of 5-Chlorouracil: the vibrational spectra and molecular structure in the isolated and in the solid state by using DFT calculations
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 110, 404-418 (2013) DOI: 10.1016/j.saa.2013.03.018
27. V. K. Rastogi, M. Alcolea Palafox, Rashmi Tomar
2-Amino-3, 5-dichlorobenzonitrile: DFT calculations in the monomer and dimer forms, FT-IR and FT-Raman spectra, molecular geometry, atomic charges and thermodynamical parameters
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 110, 458-470 (2013) DOI: 10.1016/j.saa.2013.03.026
28. M. Alcolea Palafox, V.K. Rastogi, Satendra Kumar, Hubert Joe
The biomolecule of 5-bromocytosine: FT-IR and FT-Raman spectra and DFT calculations. Identification of the tautomers in the isolated state and simulation the spectra in the solid state
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 111, 104-122 (2013) DOI: 10.1016/j.saa.2013.03.022
29. T.S. Xavier, I. Hubert Joe, M. Alcolea Palafox, S. Kumar, V.K. Rastogi
Vibrational spectral investigations and density functional theory study of 4-Formylbenzoic acid
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 114, 502-508 (2013) DOI: 10.1016/j.saa.2013.05.081
30. M. Alcolea Palafox, V.B. Jothy, S. Singhal, I. Hubert Joe, S. Kumar, V.K. Rastogi
FT-IR, FT-Raman spectra and other molecular properties of 3,5-dichlorobenzonitrile: A DFT study
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 116, 509-517 (2013) DOI: 10.1016/j.saa.2013.07.028
31. S. Muñoz-Freán, M. Alcolea Palafox and V.K. Rastogi
Effect of the microhydration on the tautomerism in the anticarcinogenic drug 5-Fluorouracil and relationships with other 5-haloderivatives
J Molecular Structure, 1054-1055, 32-46 (2013) DOI: 10.1016/j.molstruc.2013.09.008
32. D. Kattan, M. Alcolea Palafox, S. Kumar, D. Manimaran, H. Joe, and V.K. Rastogi
FT-IR, FT-Raman spectra and other molecular properties of 2,4-dichlorobenzonitrile: A interpretation by a DFT study
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 123. 89-97 (2014) DOI: 10.1016/j.saa.2013.12.052
33. S. Ortiz, M.C. Alvarez-Ros, M. Alcolea Palafox, V.K. Rastogi, V. Balachandran, and S.K. Rathor
FT-IR and FT-Raman spectra of 6-chlorouracil: Molecular structure, tautomerism and solid state simulation. A comparison between 5-chlorouracil and 6-chlorouracil
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 130, 653-668 (2014) DOI: 10.1016/j.saa.2014.04.009
34. A. Cuellar, M. Alcolea Palafox, V.K. Rastogi, W. Kiefer, S. Schlücker, and S.K. Rathor
FT-IR and FT-Raman spectra of 5-fluoroorotic acid with solid state simulation by DFT methods
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 132, 430-445 (2014) DOI: 10.1016/j.saa.2014.04.107
35. M. Alcolea Palafox, D. Bhat, Y. Goyal, S. Ahmad, I. Hubert Joe, V.K. Rastogi
FT-IR and FT-Raman spectra, MEP and HOMO-LUMO of 2,5-dichlorobenzonitrile: DFT study
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 136, 464-472 (2015) DOI: 10.1016/j.saa.2014.09.058
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