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CCFOM and CCFDF models to interpret infrared intensities: A comparative study

Journal of molecular structure, 2011-05, Vol.993 (1), p.86-90

2011

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The hydrogen bond strength: New proposals to evaluate the intermolecular interaction using DFT calculations and the AIM theory

Chemical physics letters, 2006-08, Vol.427 (1), p.181-184

2006

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A theoretical study of dihydrogen bonds in small protonated rings: Aziridine and azetidine cations

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2010-02, Vol.75 (2), p.563-566

2010

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An energetic quantification of inter–intramolecular interactions in the C2H2–2HF and C2H4O–2HF trimolecular hydrogen bonded complexes: DFT calculations and AIM topological parameters

Chemical physics letters, 2007-01, Vol.433 (4-6), p.390-394

2007

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DFT calculations on the cyclic ethers hydrogen-bonded complexes: Molecular parameters and the non-linearity of the hydrogen bond

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2007-11, Vol.68 (3), p.626-631

2007

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An energetic quantification of inter–intramolecular interactions in the C 2H 2–2HF and C 2H 4O–2HF trimolecular hydrogen bonded complexes: DFT calculations and AIM topological parameters

Chemical physics letters, 2007, Vol.433 (4), p.390-394

2007

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A theoretical study of nonlinearity in heterocyclic hydrogen-bonded complexes

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2005-01, Vol.61 (3), p.491-494

2005

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An MP2 and DFT study of heterocyclic hydrogen complexes CnHmY-HX with n=2, m=4 or 5, Y=O, S or N and X=F or Cl

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2004-07, Vol.60 (8-9), p.1883-1887

2004

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Do Pensamento Dogmático ao Pensamento-Problema: Por Uma Aprendizagem-Acontecimento

Comunicações (Piracicaba), 2014-12, Vol.21 (2), p.183-198

2014

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A theoretical prediction of stability in hydrogen-bonded complexes formed between oxirane and oxetane rings with HX (X = F and Cl)

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2006-05, Vol.64 (1), p.156-160

2006

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An MP2 and DFT study of heterocyclic hydrogen complexes C nH mYHX with n=2, m=4 or 5, Y=O, S or N and X=F or Cl

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2004, Vol.60 (8), p.1883-1887

2004

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An ab initio study of the structural and vibrational properties of the C3H6–HCN, C2H4–HCN and C2H2–HCN hydrogen-bonded complexes

Journal of molecular structure, 2001-05, Vol.565-566, p.417-420

2001

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Infrared intensities: from intensity parameters to an overall understanding of the spectrum

Journal of molecular structure, 1990-07, Vol.224, p.445-470

1990

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A theoretical study of blue-shifting hydrogen bonds in π weakly bound complexes

Journal of molecular structure. Theochem, 2009-08, Vol.908 (1), p.79-83

2009

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Evidence for blue-shifting and red-shifting effects in the C2H4···HCF3, C2H3(CH3)···HCF3 and C2H2(CH3)2···HCF3 complexes: π and improper-π hydrogen bonds

Journal of molecular structure. Theochem, 2010-03, Vol.944 (1-3), p.168-172

2010

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Evidence for blue-shifting and red-shifting effects in the C 2H 4···HCF 3, C 2H 3(CH 3)···HCF 3 and C 2H 2(CH 3) 2···HCF 3 complexes: π and improper-π hydrogen bonds

Journal of molecular structure. Theochem, 2010, Vol.944 (1), p.168-172

2010

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Ab initio counterpart of infrared atomic charges

Chemical physics letters, 1987-12, Vol.142 (6), p.515-518

1987

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Ab initio counterpart of infrared atomic charges: Charge fluxes

Chemical physics letters, 1989-08, Vol.160 (2), p.200-205

1989

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Ab initio counterpart of infrared atomic charges. Comparison with charges obtained from electrostatic potentials

Chemical physics letters, 1988-10, Vol.151 (4), p.397-402

1988

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The hydrogen bond in the acetylene-2(HF) complex: A theoretical study about intramolecular and unusual π⋯H interactions using DFT and AIM calculations

Journal of molecular structure. Theochem, 2006-11, Vol.775 (1), p.39-45

2006

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A theoretical study of the solvent effects in ethylene oxide: Hydrofluoric acid complex using continuum and new discrete models

Journal of molecular structure. Theochem, 2007-01, Vol.802 (1), p.91-97

2007

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Atomic charges in fluoroethylenes from molecular-orbital calculations and from infrared intensities

Chemical physics letters, 1990-07, Vol.170 (4), p.335-344

1990

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Bird's classical aromaticity and ab initio ch intensity parameter in heterocyclic compounds

Journal of molecular structure, 1993, Vol.294, p.29-31

1993

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Atomic charges and charge fluxes in cis and trans-C2H2X2 (X=F, Cl) : an ab initio study

Journal of molecular structure, 1991-08, Vol.248 (3-4), p.281-288

1991

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molecular orbital calculations of the polar tensors and vibrational intensities of HC3N

Journal of molecular structure, 1988-05, Vol.175, p.355-358

1988

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CCFOM and CCFDF models to interpret infrared intensities: A comparative study

The hydrogen bond strength: New proposals to evaluate the intermolecular interaction using DFT calculations and the AIM theory

A theoretical study of dihydrogen bonds in small protonated rings: Aziridine and azetidine cations

An energetic quantification of inter–intramolecular interactions in the C2H2–2HF and C2H4O–2HF trimolecular hydrogen bonded complexes: DFT calculations and AIM topological parameters

DFT calculations on the cyclic ethers hydrogen-bonded complexes: Molecular parameters and the non-linearity of the hydrogen bond

An energetic quantification of inter–intramolecular interactions in the C 2H 2–2HF and C 2H 4O–2HF trimolecular hydrogen bonded complexes: DFT calculations and AIM topological parameters

A theoretical study of nonlinearity in heterocyclic hydrogen-bonded complexes

An MP2 and DFT study of heterocyclic hydrogen complexes CnHmY-HX with n=2, m=4 or 5, Y=O, S or N and X=F or Cl

Do Pensamento Dogmático ao Pensamento-Problema: Por Uma Aprendizagem-Acontecimento

A theoretical prediction of stability in hydrogen-bonded complexes formed between oxirane and oxetane rings with HX (X = F and Cl)

An MP2 and DFT study of heterocyclic hydrogen complexes C nH mYHX with n=2, m=4 or 5, Y=O, S or N and X=F or Cl

An ab initio study of the structural and vibrational properties of the C3H6–HCN, C2H4–HCN and C2H2–HCN hydrogen-bonded complexes

Infrared intensities: from intensity parameters to an overall understanding of the spectrum

A theoretical study of blue-shifting hydrogen bonds in π weakly bound complexes

Evidence for blue-shifting and red-shifting effects in the C2H4···HCF3, C2H3(CH3)···HCF3 and C2H2(CH3)2···HCF3 complexes: π and improper-π hydrogen bonds

Evidence for blue-shifting and red-shifting effects in the C 2H 4···HCF 3, C 2H 3(CH 3)···HCF 3 and C 2H 2(CH 3) 2···HCF 3 complexes: π and improper-π hydrogen bonds

Ab initio counterpart of infrared atomic charges

Ab initio counterpart of infrared atomic charges: Charge fluxes

Ab initio counterpart of infrared atomic charges. Comparison with charges obtained from electrostatic potentials

The hydrogen bond in the acetylene-2(HF) complex: A theoretical study about intramolecular and unusual π⋯H interactions using DFT and AIM calculations

A theoretical study of the solvent effects in ethylene oxide: Hydrofluoric acid complex using continuum and new discrete models

Atomic charges in fluoroethylenes from molecular-orbital calculations and from infrared intensities

Bird's classical aromaticity and ab initio ch intensity parameter in heterocyclic compounds

Atomic charges and charge fluxes in cis and trans-C2H2X2 (X=F, Cl) : an ab initio study

molecular orbital calculations of the polar tensors and vibrational intensities of HC3N

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