Bonding topology, hydrogen bond strength, and vibrational chemical shifts on hetero-ring hydrogen-bonded complexes — Theoretical insights revisited von Oliveira, Boaz G, Araujo, Regiane C.M.U

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AGOA hydration clusters produce the solvation effect on the aziridine···hydrofluoric acid complex A modern proposal von Oliveira, Boaz G, Araújo, Regiane C.M.U, Carvalho, Antônio B, Ramos, Mozart N

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CASSCF and multireference CI with singles and doubles study of low-lying valence and Rydberg states of 2H-tetrazole von de Souza, Miguel A.F, Ventura, Elizete, Araújo, Regiane C.M.U, Ramos, Mozart N, do Monte, Silmar A

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An Ab Initio MP2 Study of HCN-HX Hydrogen Bonded Complexes von Araújo, Regiane C.M.U., Ramos, Mozart N.

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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 densit... von Viana, Marco A. A., Araújo, Regiane C. M. U., Neto, José A. Maia, Chame, Henrique C., Pereira, Arquimedes M., Oliveira, Boaz G.

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Theoretical aspects of binary and ternary complexes of aziridine⋯ammonia ruled by hydrogen bond strength von Oliveira, Boaz G., Araújo, Regiane C. M. U.

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An ab initio study of hydrogen complexes of the X-H … π type between acetylene and HF or HCl von Araújo, Regiane C.M.U, da Silva, João Bosco P, Ramos, Mozart N

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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 von Oliveira, Boaz G., Costa, Tamires F., Araújo, Regiane C. M. U.

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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 von Araújo, Regiane C.M.U, da Silva, João Bosco P, de Barros Neto, B, Ramos, Mozart N

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Multiple proton donors on BeH2···2HCl trimolecular dihydrogen-bonded complex: some theoretical insights von Oliveira, Boaz G., Araújo, Regiane C. M. U., Ramos, Mozart N.

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The molecular properties of heterocyclic and homocyclic hydrogen-bonded complexes evaluated by DFT calculations and AIM densities von Oliveira, Boaz G., Araújo, Regiane C. M. U., Carvalho, Antônio B., Ramos, Mozart N.

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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 exte... von Lucena, Juracy R., Ventura, Elizete, do Monte, Silmar A., Araújo, Regiane C. M. U., Ramos, Mozart N., Fausto, Rui

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A PBE hybrid functional study of blue-shifting and red-shifting hydrogen bonds in π hydrocarbons von Oliveira, Boaz G, de Araujo, Regiane C.M.U, Ramos, Mozart N

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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 von Oliveira, Boaz G., Araújo, Regiane C. M. U., Silva, Jefferson J., Ramos, Mozart N.

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

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Photoluminescence in disordered Zn2TiO4 von CHAVES, Alexsandra C, LIMA, Severino J. G, ARAUJO, Regiane C. M. U, MAURERA, Maria Aldeiza M. A, LONGO, Elson, PIZANI, Paulo S, SIMOES, Luiz G. P, SOLEDADE, Luiz E. B, SOUZA, Antonio G, GARCIA DOS SANTOS, Ieda Maria

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Small heterocyclics as hydrogen bond acceptors and donors: the case of the C2H3XS···NH3 complexes (X = H, F and CH3) von Oliveira, Boaz G., Araújo, Regiane C. M. U., Carvalho, Antônio B., Ramos, Mozart N.

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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 von Oliveira, Boaz G., Araújo, Regiane C. M. U., Carvalho, Antônio B., Ramos, Mozart N.

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Photoluminescence in disordered Zn{sub 2}TiO{sub 4} von Chaves, Alexsandra C., Lima, Severino J.G., Araujo, Regiane C.M.U., Maurera, Maria Aldeiza M.A., Longo, Elson, Pizani, Paulo S., Simoes, Luiz G.P., Soledade, Luiz E.B., Souza, Antonio G., Santos, Ieda Maria Garcia dos

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A topologia molecular QTAIM e a descrição mecânico-quântica de ligações de hidrogênio e ligações de di-hidrogênio von Oliveira, Boaz G., Araújo, Regiane C. M. U., Ramos, Mozart N.

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