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1

DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers

Palafox, M. Alcolea

Journal:

Physical Sciences Reviews

Language:

english

File:

PDF, 6.52 MB

english

2

Scaling factors for the prediction of vibrational spectra. I. Benzene molecule

Mauricio Alcolea Palafox

Journal:

International Journal of Quantum Chemistry

Year:

2000

Language:

english

File:

PDF, 671 KB

english, 2000

3

Molecular structure of the nucleoside analogue inosine using DFT methods: Conformational analysis, crystal simulations and possible behaviour

Alvarez-Ros, M.C., Alcolea Palafox, M.

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 3.63 MB

english, 2013

4

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

V. K. Rastogi, Vaibhav Jain, R. A. Yadav, Chatar Singh, M. Alcolea Palafox

Journal:

Journal of Raman Spectroscopy

Year:

2000

Language:

english

File:

PDF, 118 KB

english, 2000

5

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

V. K. Rastogi, Chattar Singh, Vaibhav Jain, M. Alcolea Palafox

Journal:

Journal of Raman Spectroscopy

Year:

2000

Language:

english

File:

PDF, 124 KB

english, 2000

6

FTIR study of five complex β-lactam molecules

Manuel Gil, José Luís Núñez, Mauricio Alcolea Palafox, Nerea Iza

Journal:

Year:

2001

Language:

english

File:

PDF, 320 KB

english, 2001

7

ChemInform Abstract: The Prediction of Vibrational Spectra: The Use of Scale Factors

Mauricio Alcolea Palafox

Journal:

Year:

1999

File:

PDF, 24 KB

1999

8

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

M. Alcolea Palafox, V. K. Rastogi, Lalit Mittal

Journal:

Year:

2003

File:

PDF, 53 KB

2003

9

Raman spectra and vibrational analysis for benzocaine

M. Alcolea Palafox

Journal:

Journal of Raman Spectroscopy

Year:

1989

Language:

english

File:

PDF, 501 KB

english, 1989

10

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

M. Alcolea Palafox, V. K. Rastogi, J. K. Vats

Journal:

Journal of Raman Spectroscopy

Year:

2006

Language:

english

File:

PDF, 226 KB

english, 2006

11

Structural and vibrational study of the 3,7-dimethyl-3,7- diazabicyclo [3.3.1] nonan-9-ol molecule by the AM1 method

M. Alcolea Palafox, M. Fernandez Nuñez, E. Galvez

Journal:

Journal of Molecular Structure

Year:

1991

Language:

english

File:

PDF, 675 KB

english, 1991

12

Vibrational frequencies, conformations and geometry of procaine

M. Alcolea Palafox

Journal:

Vibrational Spectroscopy

Year:

1994

Language:

english

File:

PDF, 1.12 MB

english, 1994

13

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

M. Alcolea Palafox, G. Tardajos, A. Guerrero-Martínez, J.K. Vats, Hubert Joe, V.K. Rastogi

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2010

Language:

english

File:

PDF, 651 KB

english, 2010

14

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

V.K. Rastogi, M. Alcolea Palafox

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2011

Language:

english

File:

PDF, 762 KB

english, 2011

15

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

V.K. Rastogi, M. Alcolea Palafox, A. Guerrero-Martínez, G. Tardajos, J.K. Vats, I. Kostova, S. Schlucker, W. Kiefer

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2010

Language:

english

File:

PDF, 736 KB

english, 2010

16

Calculation of the transitions in the amine inversion vibration of some local anesthetics

M. Alcolea Palafox

Journal:

Journal of Molecular Structure

Year:

1988

Language:

english

File:

PDF, 211 KB

english, 1988

17

Accurate scaling of the vibrational spectra of aniline and several derivatives

M Alcolea Palafox, J.L Núñez, M Gil

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 716 KB

english, 2002

18

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

V.K. Rastogi, Vaibhav Jain, M. Alcolea Palafox, D.N. Singh, R.A. Yadav

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2001

Language:

english

File:

PDF, 116 KB

english, 2001

19

Ab initio calculations, FTIR and Raman spectra of 2,3-difluorobenzonitrile

M.Alcolea Palafox, V.K Rastogi, Chatar Singh, R.P Tanwar

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2001

Language:

english

File:

PDF, 269 KB

english, 2001

20

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

Mauricio Alcolea Palafox, V.K. Rastogi

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2002

Language:

english

File:

PDF, 298 KB

english, 2002

21

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

V.K Rastogi, M.Alcolea Palafox, R.P Tanwar, Lalit Mittal

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2002

Language:

english

File:

PDF, 289 KB

english, 2002

22

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

M.Alcolea Palafox, V.K Rastogi, R.P Tanwar, Lalit Mittal

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2003

Language:

english

File:

PDF, 328 KB

english, 2003

23

Theoretical quantum chemical study of benzoic acid: Geometrical parameters and vibrational wavenumbers

M. Alcolea Palafox, J. L. Núñez, M. Gil

Journal:

International Journal of Quantum Chemistry

Year:

2002

Language:

english

File:

PDF, 418 KB

english, 2002

24

Quantum chemical study of several monocyclic complex β-lactam C-3, C-4, and N-derivatives, and β-ring model molecules

Mauricio Alcolea Palafox, Nerea Iza, Manuel Gil, José Luís Núñez

Journal:

International Journal of Quantum Chemistry

Year:

2002

Language:

english

File:

PDF, 702 KB

english, 2002

25

Study of phenothiazine and N-methyl phenothiazine by infrared, raman, 1H-, and 13C-NMR spectroscopies

M. Alcolea Palafox, M. Gil, J. L. Núñez, G. Tardajos

Journal:

International Journal of Quantum Chemistry

Year:

2002

Language:

english

File:

PDF, 476 KB

english, 2002

26

Benzonitriles: Survey of their importance and scaling of their vibrational frequencies

M. Alcolea Palafox, V. K. Rastogi, Lalit Mittal

Journal:

International Journal of Quantum Chemistry

Year:

2003

Language:

english

File:

PDF, 175 KB

english, 2003

27

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

M. Alcolea Palafox, M. Gill, N. J. Nunez, V. K. Rastogi, Lalit Mittal, Rekha Sharma

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 305 KB

english, 2005

28

Eclipsed and staggered conformations of (SIH3)2F+: An ab initio study

M. Alcolea Palafox

Journal:

International Journal of Quantum Chemistry

Year:

1994

Language:

english

File:

PDF, 837 KB

english, 1994

29

Dimer form of 1,3-dimethyluracil studied by the AM1 semiempirical method

M. Alcolea Palafox, N. Iza, M. Gil

Journal:

International Journal of Quantum Chemistry

Year:

1994

Language:

english

File:

PDF, 929 KB

english, 1994

30

Nonempirical quantum chemical calculation for nitramide, its chloro- and methyl-substituted derivatives. I. Structure of equilibrium forms

L. S. Khaikin, O. E. Grikina, L. V. Vilkov, M. Alcolea Palafox, J. E. Boggs

Journal:

Journal of Structural Chemistry

Year:

1993

Language:

english

File:

PDF, 449 KB

english, 1993

31

DFT calculation of four new potential agents muscarinic of bispyridinium type: structure, synthesis, biological activity, hydration, and relations with the potents W84 and DUO-3O

M. Alcolea Palafox, P. Posada-Moreno, A. L. Villarino-Marín, C. Martinez-Rincon, I. Ortuño-Soriano, I. Zaragoza-García

Journal:

Journal of Computer-Aided Molecular Design

Year:

2011

Language:

english

File:

PDF, 1.04 MB

english, 2011

32

Structure and spectral characteristics of o-aminobenzoic acid by AM1

M. Alcolea Palafox, M. Gil, J.L. Núñez

Journal:

Vibrational Spectroscopy

Year:

1993

Language:

english

File:

PDF, 893 KB

english, 1993

33

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

M. Alcolea Palafox, G. Tardajos, A. Guerrero-Martínez, V.K. Rastogi, D. Mishra, S.P. Ojha, W. Kiefer

Journal:

Chemical Physics

Year:

2007

Language:

english

File:

PDF, 910 KB

english, 2007

34

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

M. Alcolea Palafox, V.K. Rastogi, A. Guerrero-Martínez, G. Tardajos, H. Joe, J.K. Vats

Journal:

Vibrational Spectroscopy

Year:

2010

Language:

english

File:

PDF, 1.48 MB

english, 2010

35

A comparative study of the vibrational frequencies and intensities in benzocaine by means of semiempirical methods: AM1, MINDO/3 and MNDO

M.Alcolea Palafox

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1991

Language:

english

File:

PDF, 1.86 MB

english, 1991

36

Conformational changes by ring puckering and inversion in 1,3,2-dioxaphospholene

M.Alcolea Palafox, Vladimir I. Perevozchikov, James E. Boggs, Leonid S. Khaikin

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1991

Language:

english

File:

PDF, 559 KB

english, 1991

37

AM1 study of several diazabicyclanones

M.Alcolea Palafox

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 997 KB

english, 1992

38

A comparative study of the procaine—H+ structures. Interpretation of the procaine hydrochloride spectra by AM1

M.Alcolea Palafox

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 1.05 MB

english, 1992

39

An AM1 study of structure and conformational isomerism in bicyclo[3.3.1]nonane and several 3,7-diaza derivatives

Mauricio Alcolea Palafox, James E. Boggs

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 1.03 MB

english, 1993

40

Theoretical prediction of the vibrational spectrum, geometry, and scaled quantum mechanical (SQM) force field of phenylsilane, C6H5SiH3

Mauricio Alcolea Palafox, James E. Boggs

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 992 KB

english, 1993

41

Inverse bond length/bond angle relationships: Part 6. An ab initio survey of behavioral types

Vladimir S. Mastryukov, Mauricio Alcolea Palafox, James E. Boggs

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1994

Language:

english

File:

PDF, 449 KB

english, 1994

42

Structure and conformational analysis of the anti-HIV AZT 5′-aminocarbonylphosphonate prodrug using DFT methods

A. Tamara Molina, M. Alcolea Palafox

Journal:

Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.07 MB

english, 2011

43

Ab initio calculations of the structure and inversion barriers of chloramide, H2NCl, and N-chloro-N-methylmethanamine, (CH3)2NCl

L.S. Khaikin, O.E. Grikina, M.Alcolea Palafox, L.V. Vilkov

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 506 KB

english, 1997

44

Interpretation of the vibrational spectra of chloramide, H2NCl, on the basis of post-Hartree-Fock force field

Leonid S. Khaikin, Olga E. Grikina, Mauricio Alcolea Palafox

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 522 KB

english, 1997

45

A comparative study of the scaled vibrational frequencies in the local anesthetics procaine, tetracaine and propoxycaine by means of semiempirical methods: AM1, PM3 and SAM1

M. Alcolea Palafox, F.J. Meléndez

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 792 KB

english, 1999

46

Geometry and frequencies of the halothane molecule

F.J. Meléndez, M. Alcolea Palafox

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 113 KB

english, 1999

47

Inter-relationships between the geometrical parameters of the amino group in several para-substituted anilines

M. Alcolea Palafox, F.J. Meléndez

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 151 KB

english, 1999

48

Ab initio study of geometrical structures of SiH3–XHn silanes

M. Alcolea Palafox, P.C. Gómez, L.F. Pacios

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 226 KB

english, 2000

49

Spectroscopy of p-Methoxybenzoic Acid: An AM1 and ab Initio Study

Palafox, M. Alcolea, Gil, M., Núñez, J. L.

Journal:

Applied Spectroscopy

Year:

1994

Language:

english

File:

PDF, 851 KB

english, 1994

50

Structure of the antiviral stavudine using quantum chemical methods: Complete conformational space analysis, 3D potential energy surfaces and solid state simulations

M. Alcolea Palafox, N. Iza

Journal:

Journal of Molecular Structure

Year:

2012

Language:

english

File:

PDF, 2.90 MB

english, 2012