Electrostatic potentials and polarization effects in proton‐molecule interactions by means of multipoles from the quantum theory of atoms in molecules (English)
- New search for: Terrabuio, Luiz Alberto
- New search for: Haiduke, Roberto L. A.
- New search for: Terrabuio, Luiz Alberto
- New search for: Haiduke, Roberto L. A.
In:
International Journal of Quantum Chemistry
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112
, 19
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3198-3204
;
2012
- Article (Journal) / Electronic Resource
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Title:Electrostatic potentials and polarization effects in proton‐molecule interactions by means of multipoles from the quantum theory of atoms in molecules
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Contributors:Terrabuio, Luiz Alberto ( author ) / Haiduke, Roberto L. A. ( author )
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Published in:International Journal of Quantum Chemistry ; 112, 19 ; 3198-3204
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Publisher:
- New search for: Wiley Subscription Services, Inc., A Wiley Company
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Publication date:2012-10-05
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Size:7 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 112, Issue 19
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 3131
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Proceedings of the 16th Brazilian symposium of theoretical chemistryDuarte, Hélio / Canuto, Sylvio et al. | 2012
- 3132
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Implementation of a variational code for the calculation of rate constants and application to barrierless dissociation and radical recombination reactions: CH3OH = CH3 + OHde M. Oliveira, Rodrigo C. / Bauerfeldt, Glauco F. et al. | 2012
- 3132
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Implementation of a variational code for the calculation of rate constants and application to barrierless dissociation and radical recombination reactions: CH3OHde M. Oliveira, Rodrigo C. et al. | 2012
- 3141
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From deflection function to potential energy: A Firsov approach critical analysisAlves, Márcio Oliveira / Oliveira, Jessé Moreira / Lemes, Nelson Henrique Teixeira / Braga, João Pedro et al. | 2012
- 3147
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Hydrogen bonds between pyrazine and RCOOH (R = H, CH3, and C6H5): A theoretical studyNascimento, Renata X. D. / Belarmino, Márcia K. D. L. / Lima, Nathália B. D. et al. | 2012
- 3147
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Hydrogen bonds between pyrazine and RCOOH (RNascimento, Renata X. D. et al. | 2012
- 3152
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Prediction of boron–phosphorous nanographene‐like materialLópez‐Castillo, Alejandro et al. | 2012
- 3158
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Critical analysis of the through‐space transmission of NMR JFH spin–spin coupling constantsContreras, Rubén H. / Ducati, Lucas C. / Tormena, Cláudio F. et al. | 2012
- 3164
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Comparative modeling and QM/MM studies of cysteine protease mutant of Theobroma cacaoAndrade, Deyse Valverde Gomes de / Góes‐Neto, Aristóteles / Junior, Moacyr Comar / Taranto, Alex Gutterres et al. | 2012
- 3169
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Does the H+5 hydrogen cluster exist in dense interstellar clouds?Barbatti, Mario / Nascimento, Marco Antonio Chaer et al. | 2012
- 3174
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A comprehensive analysis of hydrogen bond interactions based on local vibrational modesFreindorf, Marek / Kraka, Elfi / Cremer, Dieter et al. | 2012
- 3188
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Prediction of conformational population of large cycloalkanes using ab initio correlated methods: Cycloundecane, cyclododecane, and cyclotridecaneDos Santos, Hélio F. / Franco, Mauro L. / Venâncio, Mateus F. / Ferreira, Dalva E. C. / Anconi, Cleber P. A. / Rocha, Willian R. / De Almeida, Wagner B. et al. | 2012
- 3198
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Electrostatic potentials and polarization effects in proton‐molecule interactions by means of multipoles from the quantum theory of atoms in moleculesTerrabuio, Luiz Alberto / Haiduke, Roberto L. A. et al. | 2012
- 3205
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CCSD study of anharmonic Raman cross sections of fundamental, overtone, and combination transitionsVidal, Luciano N. / Vazquez, Pedro A. M. et al. | 2012
- 3216
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Sulfuric and hydrochloric acid adsorption on the reconstructed sulfur terminated (001) chalcopyrite surfacede Lima, Guilherme Ferreira / de Oliveira, Cláudio / de Abreu, Heitor Avelino / Duarte, Hélio Anderson et al. | 2012
- 3223
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ONIOM study of dissociated hydrogen and water on ZnO surfaceMartins, João B. L. / Taft, Carlton A. / Longo, Elson / de Castro, Elton A. S. / da Cunha, Wiliam F. / Politi, José R. S. / Gargano, Ricardo et al. | 2012
- 3228
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CH3OH + 2H (2Sg) hydrogen abstraction reactions occurring in the presence of a copper tetramer: A DFT studyFerrão, Luiz Fernando Araujo / Roberto‐Neto, Orlando / Machado, Francisco Bolivar Correto et al. | 2012
- 3234
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Interactions between 1‐butyl‐3‐methylimidazolium tetrafluoroborate ionic liquid and γ‐Al2O3 (100) surface calculated by density functional theoryMartins, 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. et al. | 2012
- 3240
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An Ill‐posed inverse problem in enzymatic kinetics: Jack‐Bean urease denaturation by an anionic surfactantBorges, E. / Menezes, D. C. / Braga, J. P. et al. | 2012
- 3246
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Hydrogen bonds between acetylene and formic acid: An ab initio studyBelarmino, M. K. D. L. / Lima, N. B. D. / Ramos, M. N. et al. | 2012
- 3252
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Static and dynamic polarizability of C540 fullereneCalaminici, Patrizia / Carmona‐Espindola, Javier / Geudtner, Gerald / Köster, Andreas M. et al. | 2012
- 3256
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Enthalpies of formation of phosphorus and oxygen compounds determined by the correlation consistent composite approachMorgon, Nelson H. et al. | 2012
- 3261
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Density functional study on the geometric features and growing pattern of BnPm clusters with n = 1–4, m = 1–4, n + m ≤ 5Curotto, Verónica Ferraresi / Diez, Reinaldo Pis et al. | 2012
- 3261
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Density functional study on the geometric features and growing pattern of BnPm clusters with nCurotto, Verónica Ferraresi et al. | 2012
- 3269
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O (3P) + CH3SH reactions: Structures, energetics, and kineticsCardoso, Daniely Verônica Viana / de Araújo Ferrão, Luiz Fernando / Spada, Rene Felipe Keidel / Roberto‐Neto, Orlando / Machado, Francisco Bolivar Correto et al. | 2012
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Cover Image, Volume 112, Issue 19| 2012
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Inside Cover, Volume 112, Issue 19| 2012