V. Rastogi

发表

Scaling factors for the prediction of vibrational spectra. II. The aniline molecule and several derivatives

N. Núñez, M. A. Palafox, M. Gill, 2005 .

Vibrational spectral investigations and density functional theory study of 4-Formylbenzoic acid.

Satendra Kumar, M. A. Palafox, V. Rastogi, 2013, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Normal coordinate analysis and Nonlinear Optical Response of cross-conjugated system 4,4-Dimethyl Benzophenone.

V. Rastogi, T. Xavier, M. Amalanathan, 2013, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

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.

V. Rastogi, U. Singh, M. Alcolea Palafox, 2013, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

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.

T. Akitsu, Satendra Kumar, V. Rastogi, 2013, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

FT-IR, FT-Raman spectra and other molecular properties of 2,4- dichlorobenzonitrile: a interpretation by a DFT study.

S. Kumar, V. Rastogi, Hubert Joe, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

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.

Satendra Kumar, V. Rastogi, Hubert Joe, 2013, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Solid state simulation of tetramer form of 5-aminoorotic acid: the vibrational spectra and molecular structure study by using MP2 and DFT calculations.

V. Rastogi, M. Alcolea Palafox, S. Ortiz, 2012, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Geometrical Parameters, Vibrational Wavenumbers, and Relationships Established With Six Difluorobenzonitriles

S. P. Ojha, W. Kiefer, M. A. Palafox, 2007 .

Vibrational spectra and thermodynamics of biomolecule: 5-chlorocytosine

K. Lang, M. A. Palafox, V. Rastogi, 2006 .

DFT, IR, Raman and NMR study of the coordination ability of coumarin-3-carboxylic acid to Pr(III)

I. Georgieva, N. Trendafilova, W. Kiefer, 2010 .

Vibrational spectra, tautomerism and thermodynamics of anticarcinogenic drug: 5-fluorouracil.

M. A. Palafox, V. Rastogi, 2011, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Synthesis and spectral studies of Schiff base complexes of cobalt(II), nickel(II) and copper(II) with 1-methyl-2,6-diethyl piperidone thiosemicarbazone

Minaxi Sharma, V. Rastogi, H. Kumar, 2010 .

Base pairs with 4-amino-3-nitrobenzonitrile: comparison with the natural WC pairs. Dimer and tetramer forms, Infrared and Raman spectra, and several proposed antiviral modified nucleosides

Sudheer Kumar Singh, J. Isasi, P. Posada-Moreno, 2022, Journal of biomolecular structure & dynamics.

FT-IR and FT-Raman spectra of 5-chlorocytosine: Solid state simulation and tautomerism. Effect of the chlorine substitution in the Watson-Crick base pair 5-chlorodeoxycytidine-deoxyguanosine.

V. Rastogi, S. Singh, M. Alcolea Palafox, 2018, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

FT-IR and FT-Raman spectra, MEP and HOMO-LUMO of 2,5-dichlorobenzonitrile: DFT study.

Shabbir Ahmad, V. Rastogi, I. Hubert Joe, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Vibrational and theoretical study of coumarin-3-carboxylic acid binding mode in Ce(III) and Nd(III) complexes

I. Georgieva, N. Trendafilova, W. Kiefer, 2007 .

Benzonitriles: Survey of Their Importance and Scaling of Their Vibrational Frequencies

M. A. Palafox, V. Rastogi, L. Mittal, 2003 .

Synthesis and characterisation of complex of Cu(II) with 5-carboxy-2-thiouracil

M. A. Palafox, V. Rastogi, Chatar Singh, 1999 .

6-Aminouracil: Geometries and spectra in the isolated state and in the solid state simulation. A comparison with 5-aminouracil

M. A. Palafox, V. Rastogi, M. Palafox, 2016 .

Theoretical investigations on the molecular structure, vibrational spectra, thermodynamics, HOMO-LUMO, NBO analyses and paramagnetic susceptibility properties of p-(p-hydroxyphenoxy)benzoic acid.

S. Lalitha, V. Rastogi, V. Balachandran, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

4-Aminobenzonitrile: ab initio calculations, FTIR and Raman spectra†

M. A. Palafox, V. Rastogi, J. K. Vats, 2006 .

FT-IR and FT-Raman spectra of 5-fluoroorotic acid with solid state simulation by DFT methods.

S. Schlücker, W. Kiefer, V. Rastogi, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Relationships observed in the structure and spectra of uracil and its 5-substituted derivatives.

A. Guerrero‐Martínez, V. Rastogi, G. Tardajos, 2010, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Tautomerism in 5-Bromouracil: Relationships with Other 5-Haloderivatives and Effect of the Microhydration

M. A. Palafox, V. Rastogi, I. Kostova, 2011 .

FT-IR and FT-Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometry, atomic charges and some molecular properties of the biomolecule 5-iodouracil

A. Guerrero‐Martínez, S. Schlücker, W. Kiefer, 2010 .

FTIR and FT‐Raman spectra of 5‐methyluracil (thymine)

V. Jain, M. A. Palafox, V. Rastogi, 2000 .

A DFT analysis of the molecular structure, vibrational spectra and other molecular properties of 5-nitrouracil and comparison with uracil

M. A. Palafox, V. Rastogi, D. Kattan, 2016 .

Quantum Chemical Scaling and Its Importance: The Infrared and Raman Spectra of 5-Bromouracil

J. Talaya, A. Guerrero‐Martínez, M. A. Palafox, 2010 .

Quantum chemical predictions of the vibrational spectra of polyatomic molecules. The uracil molecule and two derivatives.

M. A. Palafox, V. Rastogi, M. Palafox, 2002, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Fourier transform Raman spectrum andab initio and density functional computations of the vibrational spectrum, molecular geometry, atomic charges and some molecular properties of the anticarcinogenic drug 5-fluorouracil

V. Jain, M. A. Palafox, V. Rastogi, 2000 .

Density functional theory calculations and vibrational spectral analysis of 3,5-(dinitrobenzoic acid).

M. A. Palafox, V. Rastogi, I. Joe, 2011, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular geometry of biomolecule 5-aminouracil

S. P. Ojha, A. Guerrero‐Martínez, W. Kiefer, 2007 .

FTIR and FT‐Raman spectra and density functional computations of the vibrational spectra, molecular geometry and atomic charges of the biomolecule: 5‐bromouracil

S. P. Ojha, K. Lang, W. Kiefer, 2007 .

Structural features of the 2-amino-5-nitrobenzophenone by means of vibrational spectroscopy HF and DFT, first order hyperpolarizability, NBO, HOMO-LUMO and theromodynamic properties.

V. Rastogi, V. Balachandran, V. Karpagam, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

3,5-Difluorobenzonitrile: ab initio calculations, FTIR and Raman spectra.

R. Tanwar, V. Rastogi, L. Mittal, 2002, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Third-order optical nonlinearities of 1,5-Diaminoanthraquinone for optical limiting application

V. Rastogi, I. Joe, M. Sreenath, 2018, Optics & Laser Technology.

Biomolecules of 2-Thiouracil, 4-Thiouracil and 2,4-Dithiouracil: A DFT Study of the Hydration, Molecular Docking and Effect in DNA:RNAMicrohelixes.

M. A. Palafox, V. Rastogi, A. M. Benial, 2019 .

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

A. Guerrero‐Martínez, M. A. Palafox, V. Rastogi, 2010 .

Vibrational frequencies and structure of 2-thiouracil by Hartree-Fock, post-Hartree-Fock and density functional methods.

R. Tanwar, M. A. Palafox, V. Rastogi, 2003, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

IR and Raman spectra, density functional computations of vibrational spectrum, molecular geometry, atomic charges, and some molecular properties of 3‐aminobenzonitrile molecule

W. Kiefer, M. A. Palafox, V. Rastogi, 2006 .

Effect of the sulphur atom on geometry and spectra of the biomolecule 2-thiouracil and in the WC base pair 2-thiouridine-adenosine. Influence of water in the first hydration shell

V. Rastogi, M. Alcolea Palafox, S.P. Singh, 2018, Journal of biomolecular structure & dynamics.

FT-IR and FT-Raman spectra of 6-chlorouracil: molecular structure, tautomerism and solid state simulation. A comparison between 5-chlorouracil and 6-chlorouracil.

M. A. Palafox, V. Rastogi, V. Balachandran, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Effect of bromine atom on the different tautomeric forms of microhydrated 5-bromouracil, in the DNA:RNA microhelix and in the interaction with human proteins

R. Premkumar, M. A. Palafox, V. Rastogi, 2019, Journal of biomolecular structure & dynamics.

Experimental and theoretical investigation of third-order nonlinear optical properties of azo dye 1-(2, 5-Dimethoxy-phenylazo)-naphthalen-2-ol by Z-scan technique and quantum chemical computations

V. Rastogi, I. Joe, M. Sreenath, 2018, Dyes and Pigments.

Effect of solvents on the nonlinear optical behavior and spectral findings of bis [4-(dimethylamino) phenyl] methaniminium chloride

V. Rastogi, I. H. Joe, M. Sreenath, 2020 .

Quantum chemical computations, vibrational spectroscopic analysis and antimicrobial studies of 2,3-Pyrazinedicarboxylic acid.

T. Beaula, V. Rastogi, I. Joe, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Vibrational spectra, normal coordinate analysis and thermodynamics of 2, 5-difluorobenzonitrile

M. A. Palafox, V. Rastogi, G. Ramana Rao, 2010 .

Vibrational characterization of E102 food additive by Raman and surface‐enhanced Raman spectroscopy and theoretical studies

Wolfgang Kiefer, W. Kiefer, N. Peica, 2005 .

Characteristic Raman and IR bands of 3,3′‐benzylidenebis(4‐hydroxycoumarin) and its La(III), Ce(III) and Nd(III) complexes

I. Georgieva, W. Kiefer, V. Rastogi, 2006 .

Raman, FT-IR and DFT studies of ortho-, meta- and para-pyridinomethylene substituted di(4-hydroxy-coumarin) and their Ce(III), La(III) and Nd(III) complexes

I. Georgieva, N. Trendafilova, W. Kiefer, 2006 .

Laser Raman and IR spectra and force fields for 2,4-dichlorobenzonitrile.

V. Jain, M. A. Palafox, V. Rastogi, 1997, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Analysis of vibrational spectra and nonlinear optical properties of organic molecule L-alaninium formate.

V. Rastogi, T. Xavier, I. Joe, 2012, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Effect of the microhydration on the tautomerism in the anticarcinogenic drug 5-fluorouracil and relationships with other 5-haloderivatives

V. Rastogi, M. Palafox, S. M. Freán, 2013 .