Works matching IS 00207608 AND DT 2012 AND VI 112 AND IP 19

Results: 24

Implementation of a variational code for the calculation of rate constants and application to barrierless dissociation and radical recombination reactions: CH3OH = CH3 + OH.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 19, p. 3132, doi. 10.1002/qua.24250

By:

de M. Oliveira, Rodrigo C.;
Bauerfeldt, Glauco F.

Publication type:

Article

Proceedings of the 16th Brazilian symposium of theoretical chemistry.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 19, p. 3131, doi. 10.1002/qua.24261

By:

Duarte, Hélio;
Canuto, Sylvio

Publication type:

Article

Cover Image, Volume 112, Issue 19.

Published in:: International Journal of Quantum Chemistry, 2012, v. 112, n. 19, p. i, doi. 10.1002/qua.24317
Publication type:: Article

Critical analysis of the through-space transmission of NMR JFH spin-spin coupling constants.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 19, p. 3158, doi. 10.1002/qua.24100

By:

Contreras, Rubén H.;
Ducati, Lucas C.;
Tormena, Cláudio F.

Publication type:

Article

Interactions between 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid and γ-Al2O3 (100) surface calculated by density functional theory.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 19, p. 3234, doi. 10.1002/qua.24162

By:

Martins, Mateus J. F.;
Ferreira, Ary R.;
Konstantinova, Elena;
de Abreu, Heitor A.;
Souza, Wladmir F.;
Chiaro, Sandra S. X.;
Dias, Luís G.;
Leitão, Alexandre A.

Publication type:

Article

CCSD study of anharmonic Raman cross sections of fundamental, overtone, and combination transitions.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 19, p. 3205, doi. 10.1002/qua.24144

By:

Vidal, Luciano N.;
Vazquez, Pedro A. M.

Publication type:

Article

Hydrogen bonds between acetylene and formic acid: An ab initio study.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 19, p. 3246, doi. 10.1002/qua.24165

By:

Belarmino, M. K. D. L.;
Lima, N. B. D.;
Ramos, M. N.

Publication type:

Article

Prediction of boron-phosphorous nanographene-like material.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 19, p. 3152, doi. 10.1002/qua.24096

By:

López‐Castillo, Alejandro

Publication type:

Article

ONIOM study of dissociated hydrogen and water on ZnO surface.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 19, p. 3223, doi. 10.1002/qua.24147

By:

Martins, João B. L.;
Taft, Carlton A.;
Longo, Elson;
de Castro, Elton A. S.;
da Cunha, Wiliam F.;
Politi, José R. S.;
Gargano, Ricardo

Publication type:

Article

Does the H+5 hydrogen cluster exist in dense interstellar clouds?

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 19, p. 3169, doi. 10.1002/qua.24110

By:

Barbatti, Mario;
Nascimento, Marco Antonio Chaer

Publication type:

Article

Density functional study on the geometric features and growing pattern of B nP m clusters with n = 1-4, m = 1-4, n + m ≤ 5.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 19, p. 3261, doi. 10.1002/qua.24194

By:

Curotto, Verónica Ferraresi;
Diez, Reinaldo Pis

Publication type:

Article

Prediction of conformational population of large cycloalkanes using ab initio correlated methods: Cycloundecane, cyclododecane, and cyclotridecane.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 19, p. 3188, doi. 10.1002/qua.24119

By:

Dos Santos, Hélio F.;
Franco, Mauro L.;
Venâncio, Mateus F.;
Ferreira, Dalva E. C.;
Anconi, Cleber P. A.;
Rocha, Willian R.;
De Almeida, Wagner B.

Publication type:

Article

Comparative modeling and QM/MM studies of cysteine protease mutant of Theobroma cacao.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 19, p. 3164, doi. 10.1002/qua.24102

By:

Andrade, Deyse Valverde Gomes de;
Góes‐Neto, Aristóteles;
Junior, Moacyr Comar;
Taranto, Alex Gutterres

Publication type:

Article

Static and dynamic polarizability of C540 fullerene.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 19, p. 3252, doi. 10.1002/qua.24176

By:

Calaminici, Patrizia;
Carmona‐Espindola, Javier;
Geudtner, Gerald;
Köster, Andreas M.

Publication type:

Article

CH3OH + 2H (2Sg) hydrogen abstraction reactions occurring in the presence of a copper tetramer: A DFT study.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 19, p. 3228, doi. 10.1002/qua.24154

By:

Ferrão, Luiz Fernando Araujo;
Roberto‐Neto, Orlando;
Machado, Francisco Bolivar Correto

Publication type:

Article

A comprehensive analysis of hydrogen bond interactions based on local vibrational modes.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 19, p. 3174, doi. 10.1002/qua.24118

By:

Freindorf, Marek;
Kraka, Elfi;
Cremer, Dieter

Publication type:

Article

O (3P) + CH3SH reactions: Structures, energetics, and kinetics.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 19, p. 3269, doi. 10.1002/qua.24234

By:

Cardoso, Daniely Verônica Viana;
de Araújo Ferrão, Luiz Fernando;
Spada, Rene Felipe Keidel;
Roberto‐Neto, Orlando;
Machado, Francisco Bolivar Correto

Publication type:

Article

Hydrogen bonds between pyrazine and RCOOH (R = H, CH3, and C6H5): A theoretical study.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 19, p. 3147, doi. 10.1002/qua.24091

By:

Nascimento, Renata X. D.;
Belarmino, Márcia K. D. L.;
Lima, Nathália B. D.

Publication type:

Article

Electrostatic potentials and polarization effects in proton-molecule interactions by means of multipoles from the quantum theory of atoms in molecules.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 19, p. 3198, doi. 10.1002/qua.24135

By:

Terrabuio, Luiz Alberto;
Haiduke, Roberto L. A.

Publication type:

Article

Inside Cover, Volume 112, Issue 19.

Published in:: International Journal of Quantum Chemistry, 2012, v. 112, n. 19, p. iii, doi. 10.1002/qua.24318
Publication type:: Article

An Ill-posed inverse problem in enzymatic kinetics: Jack-Bean urease denaturation by an anionic surfactant.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 19, p. 3240, doi. 10.1002/qua.24163

By:

Borges, E.;
Menezes, D. C.;
Braga, J. P.

Publication type:

Article

From deflection function to potential energy: A Firsov approach critical analysis.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 19, p. 3141, doi. 10.1002/qua.24031

By:

Alves, Márcio Oliveira;
Oliveira, Jessé Moreira;
Lemes, Nelson Henrique Teixeira;
Braga, João Pedro

Publication type:

Article

Sulfuric and hydrochloric acid adsorption on the reconstructed sulfur terminated (001) chalcopyrite surface.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 19, p. 3216, doi. 10.1002/qua.24145

By:

de Lima, Guilherme Ferreira;
de Oliveira, Cláudio;
de Abreu, Heitor Avelino;
Duarte, Hélio Anderson

Publication type:

Article

Enthalpies of formation of phosphorus and oxygen compounds determined by the correlation consistent composite approach.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 19, p. 3256, doi. 10.1002/qua.24178

By:

Morgon, Nelson H.

Publication type:

Article

Works matching IS 00207608 AND DT 2012 AND VI 112 AND IP 19

Implementation of a variational code for the calculation of rate constants and application to barrierless dissociation and radical recombination reactions: CH<sub>3</sub>OH = CH<sub>3</sub> + OH.

Proceedings of the 16th Brazilian symposium of theoretical chemistry.

Cover Image, Volume 112, Issue 19.

Critical analysis of the through-space transmission of NMR J<sub>FH</sub> spin-spin coupling constants.

Interactions between 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid and γ-Al<sub>2</sub>O<sub>3</sub> (100) surface calculated by density functional theory.

CCSD study of anharmonic Raman cross sections of fundamental, overtone, and combination transitions.

Hydrogen bonds between acetylene and formic acid: An ab initio study.

Prediction of boron-phosphorous nanographene-like material.

ONIOM study of dissociated hydrogen and water on ZnO surface.

Does the H<sup>+</sup><sub>5</sub> hydrogen cluster exist in dense interstellar clouds?

Density functional study on the geometric features and growing pattern of B<sub> n</sub>P<sub> m</sub> clusters with n = 1-4, m = 1-4, n + m ≤ 5.

Prediction of conformational population of large cycloalkanes using ab initio correlated methods: Cycloundecane, cyclododecane, and cyclotridecane.

Comparative modeling and QM/MM studies of cysteine protease mutant of Theobroma cacao.

Static and dynamic polarizability of C<sub>540</sub> fullerene.

CH<sub>3</sub>OH + 2H (<sup>2</sup>S<sub>g</sub>) hydrogen abstraction reactions occurring in the presence of a copper tetramer: A DFT study.

A comprehensive analysis of hydrogen bond interactions based on local vibrational modes.

O (<sup>3</sup>P) + CH<sub>3</sub>SH reactions: Structures, energetics, and kinetics.

Hydrogen bonds between pyrazine and RCOOH (R = H, CH<sub>3</sub>, and C<sub>6</sub>H<sub>5</sub>): A theoretical study.

Electrostatic potentials and polarization effects in proton-molecule interactions by means of multipoles from the quantum theory of atoms in molecules.

Inside Cover, Volume 112, Issue 19.

An Ill-posed inverse problem in enzymatic kinetics: Jack-Bean urease denaturation by an anionic surfactant.

From deflection function to potential energy: A Firsov approach critical analysis.

Sulfuric and hydrochloric acid adsorption on the reconstructed sulfur terminated (001) chalcopyrite surface.

Enthalpies of formation of phosphorus and oxygen compounds determined by the correlation consistent composite approach.