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AGOA hydration clusters produce the solvation effect on the aziridine···hydrofluoric acid complex — A modern proposal

Canadian journal of chemistry, 2010-04, Vol.88 (4), p.338-343

2010

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CASSCF and multireference CI with singles and doubles study of low-lying valence and Rydberg states of 2H-tetrazole

Journal of computational chemistry, 2009-05, Vol.30 (7), p.1075-1081

2009

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Bonding topology, hydrogen bond strength, and vibrational chemical shifts on hetero-ring hydrogen-bonded complexes — Theoretical insights revisited

Canadian journal of chemistry, 2012-04, Vol.90 (4), p.368-375

2012

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An Ab Initio MP2 Study of HCN-HX Hydrogen Bonded Complexes

Journal of the Brazilian Chemical Society, 1998-09, Vol.9 (5), p.499-505

1998

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Theoretical aspects of binary and ternary complexes of aziridine⋯ammonia ruled by hydrogen bond strength

Journal of molecular modeling, 2012-06, Vol.18 (6), p.2845-2854

2012

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The interaction strengths and spectroscopy parameters of the C2H2∙∙∙HX and HCN∙∙∙HX complexes (X = F, Cl, CN, and CCH) and related ternary systems valued by fluxes of charge densities: QTAIM, CCFO, and NBO calculations

Journal of molecular modeling, 2017-04, Vol.23 (4), p.1-15, Article 110

2017

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A topologia molecular QTAIM e a descrição mecânico-quântica de ligações de hidrogênio e ligações de di-hidrogênio

Química Nova, 2010, Vol.33 (5), p.1155-1162

2010

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An ab initio study of hydrogen complexes of the X-H … π type between acetylene and HF or HCl

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 1995-05, Vol.51 (5), p.821-830

1995

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A new theoretical analysis of the cooperative effect in T-shaped hydrogen complexes of CnHm∙∙∙HCN∙∙∙HW with n = 2, m = 2 or 4, and W = F or CN

Journal of molecular modeling, 2013-09, Vol.19 (9), p.3551-3568

2013

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An application of chemometric techniques to analyze the effects of wave function modifications on the binding energies of hydrogen-bonded complexes

Chemometrics and intelligent laboratory systems, 2002-04, Vol.62 (1), p.37-46

2002

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SAPT: ligação de hidrogênio ou interação de van der Waals?

Química Nova, 2012, Vol.35 (10), p.2002-2012

2012

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Multiple proton donors on BeH2···2HCl trimolecular dihydrogen-bonded complex: some theoretical insights

Structural chemistry, 2008-08, Vol.19 (4), p.665-670

2008

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Relação entre transferência de carga e as interações intermoleculares em complexos de hidrogênio heterocíclicos

Química Nova, 2007-08, Vol.30 (4), p.791-796

2007

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A theoretical study of three and four proton donors on linear HX···BeH2···HX and bifurcate BeH2···2HX trimolecular dihydrogen-bonded complexes with X = CN and NC

Structural chemistry, 2010-02, Vol.21 (1), p.221-228

2010

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The molecular properties of heterocyclic and homocyclic hydrogen-bonded complexes evaluated by DFT calculations and AIM densities

Journal of molecular modeling, 2009-02, Vol.15 (2), p.123-131

2009

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The (H-δ···H+δ) charge transfer and the evaluation of the harmonic molecular properties of dihydrogen-bonded complexes formed by BeH2···HX with X = F, Cl, CN, and CCH

Structural chemistry, 2008-04, Vol.19 (2), p.185-189

2008

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Dissociation of ground and nσ states of CF3Cl using multireference configuration interaction with singles and doubles and with multireference average quadratic coupled cluster extensivity corrections

The Journal of chemical physics, 2007-10, Vol.127 (16)

2007

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Small heterocyclics as hydrogen bond acceptors and donors: the case of the C2H3XS···NH3 complexes (X = H, F and CH3)

Structural chemistry, 2009, Vol.20 (4), p.663-670

2009

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A chemometrical study of intermolecular properties of hydrogen-bonded complexes formed by C2H4O⋅⋅⋅HX and C2H5N⋅⋅⋅HX with X = F, CN, NC, and CCH

Journal of molecular modeling, 2009, Vol.15 (4), p.421-432

2009

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Photoluminescence in disordered Zn2TiO4

Journal of solid state chemistry, 2006-04, Vol.179 (4), p.985-992

2006

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Factorial design analysis of the effects of wave function modifications on calculated HC and CC stretching frequencies in H2CCHX and HCCX

Journal of molecular structure, 2009-04, Vol.924-926, p.536-539

2009

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Theoretical study of cooperative effects in the homo- and heteromeric hydrogen bond chains (HCN)nHF with n = 1, 2, and 3

International journal of quantum chemistry, 2006, Vol.106 (13), p.2714-2722

2006

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Factorial design analysis of the effects of wave function modifications on calculated HC and CC stretching frequencies in H 2C CHX and HC CX

Journal of molecular structure, 2009, Vol.924, p.536-539

2009

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Metodologia AGOA: a modelagem de clusters de hidratação no complexo aziridina···ácido fluorídrico

Química Nova, 2009, Vol.32 (5), p.1184-1188

2009

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An ab initio study of the molecular properties of the propyne–water hydrogen-bonded complex

Journal of molecular structure, 2007-05, Vol.834, p.258-261

2007

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AGOA hydration clusters produce the solvation effect on the aziridine···hydrofluoric acid complex — A modern proposal

CASSCF and multireference CI with singles and doubles study of low-lying valence and Rydberg states of 2H-tetrazole

Bonding topology, hydrogen bond strength, and vibrational chemical shifts on hetero-ring hydrogen-bonded complexes — Theoretical insights revisited

An Ab Initio MP2 Study of HCN-HX Hydrogen Bonded Complexes

Theoretical aspects of binary and ternary complexes of aziridine⋯ammonia ruled by hydrogen bond strength

The interaction strengths and spectroscopy parameters of the C2H2∙∙∙HX and HCN∙∙∙HX complexes (X = F, Cl, CN, and CCH) and related ternary systems valued by fluxes of charge densities: QTAIM, CCFO, and NBO calculations

A topologia molecular QTAIM e a descrição mecânico-quântica de ligações de hidrogênio e ligações de di-hidrogênio

An ab initio study of hydrogen complexes of the X-H … π type between acetylene and HF or HCl

A new theoretical analysis of the cooperative effect in T-shaped hydrogen complexes of CnHm∙∙∙HCN∙∙∙HW with n = 2, m = 2 or 4, and W = F or CN

An application of chemometric techniques to analyze the effects of wave function modifications on the binding energies of hydrogen-bonded complexes

SAPT: ligação de hidrogênio ou interação de van der Waals?

Multiple proton donors on BeH2···2HCl trimolecular dihydrogen-bonded complex: some theoretical insights

Relação entre transferência de carga e as interações intermoleculares em complexos de hidrogênio heterocíclicos

A theoretical study of three and four proton donors on linear HX···BeH2···HX and bifurcate BeH2···2HX trimolecular dihydrogen-bonded complexes with X = CN and NC

The molecular properties of heterocyclic and homocyclic hydrogen-bonded complexes evaluated by DFT calculations and AIM densities

The (H-δ···H+δ) charge transfer and the evaluation of the harmonic molecular properties of dihydrogen-bonded complexes formed by BeH2···HX with X = F, Cl, CN, and CCH

Dissociation of ground and nσ states of CF3Cl using multireference configuration interaction with singles and doubles and with multireference average quadratic coupled cluster extensivity corrections

Small heterocyclics as hydrogen bond acceptors and donors: the case of the C2H3XS···NH3 complexes (X = H, F and CH3)

A chemometrical study of intermolecular properties of hydrogen-bonded complexes formed by C2H4O⋅⋅⋅HX and C2H5N⋅⋅⋅HX with X = F, CN, NC, and CCH

Photoluminescence in disordered Zn2TiO4

Factorial design analysis of the effects of wave function modifications on calculated HC and CC stretching frequencies in H2CCHX and HCCX

Theoretical study of cooperative effects in the homo- and heteromeric hydrogen bond chains (HCN)nHF with n = 1, 2, and 3

Factorial design analysis of the effects of wave function modifications on calculated HC and CC stretching frequencies in H 2C CHX and HC CX

Metodologia AGOA: a modelagem de clusters de hidratação no complexo aziridina···ácido fluorídrico

An ab initio study of the molecular properties of the propyne–water hydrogen-bonded complex

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