R. D. Araújo

发表

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

Regiane C. M. U. Araújo, B. G. Oliveira, Tamires F. Costa, 2013, Journal of Molecular Modeling.

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

M. N. Ramos, B. G. Oliveira, R. D. Araújo, 2007, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

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

Regiane C. M. U. Araújo, R. Fausto, S. A. do Monte, 2007, The Journal of chemical physics.

A theoretical study of hydrogen complexes of the XH-pi type between propyne and HF, HCL or HCN.

S. A. do Monte, E. Ventura, R. D. Araújo, 2006, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

A THEORETICAL STUDY ABOUT THE ELECTRONIC COOPERATIVE EFFECT ON HYDROCYANIDE CHAINS USING DFT CALCULATIONS AND AIM TOPOLOGICAL PARAMETERS

B. G. Oliveira, R. D. Araújo, M. Ramos, 2008 .

A theoretical analysis of topography and molecular parameters of the CFCl3···O3 complex: Linear and bifurcate halogen-oxygen bonding interactions

E. S. Leite, B. G. Oliveira, R. D. Araújo, 2011 .

Hydrogen bonds determine the structures of the ternary heterocyclic complexes C2H4O···2HF, C2H5N···2HF and C2H4S···2HF: density functional theory and topological calculations

B. G. Oliveira, R. D. Araújo, A. B. Carvalho, 2011, Journal of molecular modeling.

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

Regiane C. M. U. Araújo, B. G. Oliveira, R. D. Araújo, 2009, Journal of molecular modeling.

The topology of π···H hydrogen bonds

Regiane C. M. U. Araújo, B. G. Oliveira, R. D. Araújo, 2011 .

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

Regiane C. M. U. Araújo, Henrique C. Chame, B. G. Oliveira, 2017, Journal of Molecular Modeling.

Photoluminescence in disordered Zn2TiO4

A. C. Chaves, Regiane C. M. U. Araújo, E. Longo, 2006 .

An application of chemometric techniques to analyze the effects of the wave function modifications on the intermolecular stretching frequencies of the hydrogen-bonded complexes

Roy E. Bruns, Regiane C. M. U. Araújo, Mozart N. Ramos, 2004 .

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

B. G. Oliveira, R. D. Araújo, A. B. Carvalho, 2009, Journal of molecular modeling.

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

V. H. Rusu, R. D. Araújo, M. Ramos, 2009 .

Effects of wave function modifications on calculated carbon–hydrogen bond lengths

E. Ventura, R. D. Araújo, S. A. Monte, 2006 .

Effects of wave function modifications on calculated carbon–carbontriple bond lengths

E. Ventura, R. D. Araújo, S. A. Monte, 2006 .

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

Regiane C. M. U. Araújo, B. G. Oliveira, R. D. Araújo, 2012, Journal of Molecular Modeling.

A Theoretical Study of Binary and Ternary Hydride-Bonded Complexes N(Beh 2 )...X with N = 1 or 2 and X = K + or Ca +2

Regiane C. M. U. Araújo, B. G. Oliveira, R. D. Araújo, 2011 .

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

Regiane C. M. U. Araújo, B. G. Oliveira, R. D. Araújo, 2010 .

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

Regiane C. M. U. Araújo, B. G. Oliveira, R. D. Araújo, 2010 .

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

B. G. Oliveira, R. D. Araújo, A. B. Carvalho, 2010, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

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

B. G. Oliveira, R. D. Araújo, M. Ramos, 2009 .

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

B. G. Oliveira, R. D. Araújo, A. B. Carvalho, 2009 .

The electronic structure of the C2H4O···2HF tri-molecular heterocyclic hydrogen-bonded complex: a theoretical study

B. G. Oliveira, R. D. Araújo, A. B. Carvalho, 2008, Journal of molecular modeling.

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

B. G. Oliveira, R. D. Araújo, M. Ramos, 2008 .

HETEROCYCLIC HYDROGEN BONDED COMPLEXES INVOLVING THREE AND FIVE MEMBERS: A QUANTUM CHEMICAL STUDY ABOUT THE CASE OF THE NONLINEARITY ON THE HYDROGEN BONDING

B. G. Oliveira, R. D. Araújo, A. B. Carvalho, 2007 .

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

B. G. Oliveira, R. D. Araújo, A. B. Carvalho, 2007 .

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

Regiane C. M. U. Araújo, Mozart N. Ramos, Boaz G. Oliveira, 2006 .

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

Miguel Angelo Fonseca de Souza, Elizete Ventura, Silmar Andrade do Monte, 2009, J. Comput. Chem..

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

Regiane C. M. U. Araújo, B. G. Oliveira, R. D. Araújo, 2008 .

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

Regiane C. M. U. Araújo, B. G. Oliveira, R. D. Araújo, 2006 .

An ab initio study of the C2H2-HF, C2H(CH3)-HF and C2(CH3)2-HF hydrogen-bonded complexes.

Regiane C. M. U. Araújo, E. Ventura, R. D. Araújo, 2006, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Hydrogen Bonds and Stacking Interactions on the DNA Structure: A Topological View of Quantum Computing

Regiane C. M. U. Araújo, B. G. Oliveira, R. D. Araújo, 2012 .

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

Regiane C. M. U. Araújo, M. Hernandes, B. G. Oliveira, 2007 .

An ab-initio study of the C3H6HX, C2H4HX and C2H2HX hydrogen-bonded complexes with XF or CI

R. D. Araújo, M. Ramos, K. C. Lopes, 2001 .

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

R. D. Araújo, M. Ramos, K. C. Lopes, 2001 .