Works matching IS 00207608 AND DT 2011 AND VI 111 AND IP 7/8

Results: 64

Stability and protonation of multielectron systems: The concept of proton affinity. I. Vague limits.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1792, doi. 10.1002/qua.22811

By:

Kryachko, Eugene S.

Publication type:

Article

Determining molecule-particle reaction parameters.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1740, doi. 10.1002/qua.22833

By:

Madsen, Marianne Sloth;
Gross, Allan;
Mikkelsen, Kurt V.

Publication type:

Article

Electronic excitation and ionization of hydrogen peroxide-water clusters: Comparison with water clusters.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1824, doi. 10.1002/qua.22844

By:

Ferreira, Cristiane;
Martiniano, Hugo F. M. C.;
Cabral, Benedito J. Costa;
Aquilanti, Vincenzo

Publication type:

Article

CHARMM-based parameterization of neutral articaine-A widely used local anesthetic.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1339, doi. 10.1002/qua.22701

By:

Prates, Érica T.;
Souza, Paulo C. T.;
Pickholz, Mónica;
Skaf, Munir S.

Publication type:

Article

Study of geometries and electronic properties of AgSi.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1680, doi. 10.1002/qua.22815

By:

Ziella, D. H.;
Caputo, M. C.;
Provasi, P. F.

Publication type:

Article

Atomic radii in molecules for use in a polarizable force field.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1763, doi. 10.1002/qua.22855

By:

Swart, Marcel;
Van Duijnen, Piet TH.

Publication type:

Article

On the time-dependent solutions of the Schrödinger equation. I. The linear time-dependent potential.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1646, doi. 10.1002/qua.22781

By:

Palma, A.;
Villa, M.;
Sandoval, L.

Publication type:

Article

Analysis of vibrational modes of the P.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1719, doi. 10.1002/qua.22763

By:

Ragni, Mirco;
Prudente, Frederico V.;
Bitencourt, Ana C. P.;
Barreto, Patricia R. P.

Publication type:

Article

An ab initio quantum chemical characterization of structure and vibrational spectra of anthranilic acid.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1709, doi. 10.1002/qua.22734

By:

Maciel, Bruna C. M.;
Chaudhuri, Puspitapallab

Publication type:

Article

Brief Curriculum Vitae.

Published in:: International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1251, doi. 10.1002/qua.22888
Publication type:: Article

Delocalization of Dyson orbitals in F.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1701, doi. 10.1002/qua.22705

By:

Dolgounitcheva, O.;
Zakrzewski, V. G.;
Ortiz, J. V.

Publication type:

Article

Conformational study of two diasteroisomers of vinylcatechin dimers in a methanol solution.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1498, doi. 10.1002/qua.22631

By:

Brás, Natércia F.;
Cruz, Luís;
Fernandes, Pedro A.;
De Freitas, Victor;
Ramos, Maria João

Publication type:

Article

Isotopic dipole moments in water clusters.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1493, doi. 10.1002/qua.22686

By:

Mohallem, Josée R.;
Diniz, Leonardo G.

Publication type:

Article

Heat transport through a biological membrane-An asymmetric property? Technical issues of nonequilibrium molecular dynamics methods.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1403, doi. 10.1002/qua.22785

By:

Müller, Thomas J.;
Müller‐Plathe, Florian

Publication type:

Article

The functionality of cation bridges for binding polar groups in soil aggregates.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1531, doi. 10.1002/qua.22693

By:

Aquino, Adélia J. A.;
Tunega, Daniel;
Schaumann, Gabriele E.;
Haberhauer, Georg;
Gerzabek, Martin H.;
Lischka, Hans

Publication type:

Article

Fluorescence and phosphorescence of acetone in neat liquid and aqueous solution studied by QM/MM and PCM approaches.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1511, doi. 10.1002/qua.22624

By:

Aidas, Kęstutis;
Mikkelsen, Kurt V.;
Mennucci, Benedetta;
Kongsted, Jacob

Publication type:

Article

DFT study of the ligand effects on the regioselectivity of the insertion reaction of olefins in the complexes [HRh(CO).

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1280, doi. 10.1002/qua.22590

By:

Dias, Roberta P.;
Prates, Mauro S. L.;
De Almeida, Wagner B.;
Rocha, Willian R.

Publication type:

Article

Computational insights into the photochemical step of the reaction catalyzed by protochlorophylide oxidoreductase.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1472, doi. 10.1002/qua.22671

By:

Silva, Pedro J.;
Ramos, Maria João

Publication type:

Article

A 2D spinless version of Dirac's equation written in a noninertial frame of reference.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1361, doi. 10.1002/qua.22657

By:

Nascimento, D. L.;
Fonseca, A. L. A.

Publication type:

Article

Electronic structure and chemical bonding in the ground and low-lying electronic states of Ta.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1306, doi. 10.1002/qua.22565

By:

Borin, Antonio Carlos;
Gobbo, João Paulo

Publication type:

Article

Calculations of the infrared and Raman spectra of simple thiols and thiol-water complexes.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1843, doi. 10.1002/qua.22890

By:

Kieninger, Martina;
Ventura, Oscar N.

Publication type:

Article

Negative ions and their behavior in collisions.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1836, doi. 10.1002/qua.22843

By:

De Castro Faria, N. V.;
Sant'Anna, M. M.;
Carvalho, C.;
Jalbert, Ginette;
Coelho, L.F. S.;
Magnani, B. F.;
Zappa, F.

Publication type:

Article

The QM/MM-ER studies for the origin of the antioxidative properties of MCI-186 in aqueous solutions.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1748, doi. 10.1002/qua.22814

By:

Takahashi, Hideaki;
Iwata, Yuichi;
Kishi, Ryohei;
Nakano, Masayoshi

Publication type:

Article

Quantum chemical and dynamical approaches to intra and intermolecular kinetics: The C.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1784, doi. 10.1002/qua.22791

By:

Elango, Munusamy;
Maciel, Glauciete S.;
Lombardi, Andrea;
Cavalli, Simonetta;
Aquilanti, Vincenzo

Publication type:

Article

Theoretical study of the anthropogenic greenhouse gas (SF.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1555, doi. 10.1002/qua.22722

By:

Morgon, Nelson H.

Publication type:

Article

Introduction.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1249, doi. 10.1002/qua.22887

By:

Coutinho, Kaline;
Cabral, Benedito J. Costa;
Custodio, Rogério

Publication type:

Article

Model for a biexciton in a lateral quantum dot based on exact solutions for the Hookean H.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1808, doi. 10.1002/qua.22818

By:

Ludeña, E. V.;
Echevarría, L.;
Ugalde, J. M.;
Lopez, X.;
Corella‐Madueño, A.

Publication type:

Article

Nuclear fukui functions and the deformed atoms in molecules representation of the electron density: Application to gas-Phase RDX (hexahydro-1,3,5-trinitro-1,3,5- triazine) electronic structure and decomposition.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1444, doi. 10.1002/qua.22708

By:

Moraes, Tatiana F.;
Borges, Itamar

Publication type:

Article

Theoretical studies on hydrogen bonding interactions: From small clusters to the liquid phase.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1256, doi. 10.1002/qua.22634

By:

Rivelino, Roberto

Publication type:

Article

Ab initio multireference singles and doubles configuration interaction study of the low-energy states of iron mononitride.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1453, doi. 10.1002/qua.22685

By:

de Oliveira, Marcos Herrerias;
Martins Filho, Harley Paiva;
Da Motta Neto, Joaquim Delphino

Publication type:

Article

Gödelian structures and self-organization in biological systems.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1321, doi. 10.1002/qua.22616

By:

Brändas, Erkki J.

Publication type:

Article

CHARMM force field parameterization of rosiglitazone.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1346, doi. 10.1002/qua.22638

By:

Hansson, Anders;
Souza, Paulo C. T.;
Silveira, Rodrigo L.;
Martínez, Leandro;
Skaf, Munir S.

Publication type:

Article

Density functional theory study of the electronic properties of naphthofuranquinone compounds with antitrypanocidal activity.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1270, doi. 10.1002/qua.22557

By:

Manzoni, V.;
Lyra, M. L.;
Cavada, B. S.;
Neto, N. Saker;
Freire, V. N.

Publication type:

Article

H

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1316, doi. 10.1002/qua.22528

By:

Kiametis, Alessandra S.;
Matheus, Thiago A. M.;
Fonseca, A. L. A.;
Silva, Geraldo Magela E;
Gargano, Ricardo

Publication type:

Article

Big bang methodology applied to atomic clusters.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1419, doi. 10.1002/qua.22860

By:

Centeno, Jesus;
Fuentealba, Patricio

Publication type:

Article

Theoretical exploration of hydrogen loss from AlH.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1639, doi. 10.1002/qua.22710

By:

Nold, Christopher P.;
Head, John D.

Publication type:

Article

1Se Resonance States of two Electron Atoms by Stabilization Method.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1819, doi. 10.1002/qua.22817

By:

Saha, Jayanta K.;
Bhattacharyya, S.;
Mukherjee, T. K.;
Mukherjee, P. K.

Publication type:

Article

Entropy-energy balance in base catalyzed keto-enol interconversion: A joint theoretical and experimental investigation.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1293, doi. 10.1002/qua.22600

By:

Aschi, Massimiliano;
Zappacosta, Romina;
DE Maria, Paolo;
Siani, Gabriella;
Fontana, Antonella;
Amadei, Andrea

Publication type:

Article

Carbon dioxide in aqueous environment-A quantum mechanical charge field molecular dynamics study.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1370, doi. 10.1002/qua.22640

By:

Moin, Syed Tarique;
Pribil, Andreas B.;
Lim, Len Herald V.;
Hofer, Thomas S.;
Randolf, Bernhard R.;
Rode, Bernd M.

Publication type:

Article

Analytical solutions for Yukawa potential applied to atomic systems embedded in debye plasmas.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1671, doi. 10.1002/qua.22794

By:

Santos, Leandro C.;
Martins, M. Graças R.;
Vianna, J. David M.

Publication type:

Article

Hydrogen bond complexes of hydantoin: A theoretical study.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1436, doi. 10.1002/qua.22611

By:

Nadvorny, Daniela;
Da Silva, João Bosco P.

Publication type:

Article

Impurity cluster effects in high- and low-doping semiconductor materials.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1466, doi. 10.1002/qua.22633

By:

Ferreira Da Silva, A.

Publication type:

Article

Theoretical study of the Ge.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1562, doi. 10.1002/qua.22747

By:

Ueno, Leonardo T.;
Kiohara, Valéria O.;
Ferrão, Luiz F. A.;
Marim, Luiz R.;
Roberto‐Neto, Orlando;
Machado, Francisco B. C.

Publication type:

Article

On the contribution of intramolecular kinetics properties of an important rotamer of vinylpyranoanthocyanin-phenol pigment (portisin).

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1355, doi. 10.1002/qua.22570

By:

Carvalho, Alexandre R. F.;
Oliveira, Joana;
de Freitas, Victor;
Mateus, Nuno;
Melo, André

Publication type:

Article

Effect of solute flexibility and polarization on the solvatochromic shift of a brominated merocyanine dye in water: A sequential MD/QM study.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1607, doi. 10.1002/qua.22684

By:

Malaspina, Thaciana;
Fileti, Eudes Eterno;
Bastos, Erick Leite

Publication type:

Article

Modeling solvatochromism of Nile red in water.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1521, doi. 10.1002/qua.22655

By:

Murugan, Natarajan Arul;
Rinkevicius, Zilvinas;
Ågren, Hans

Publication type:

Article

Structure, stability, and dynamics of hydrogen polyoxides.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1543, doi. 10.1002/qua.22695

By:

Martins‐Costa, Marilia;
Anglada, Josep M.;
Ruiz‐López, Manuel F.

Publication type:

Article

Hydrogen bonds between phthalimide and hydrogen fluoride: A theoretical study.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1387, doi. 10.1002/qua.22648

By:

de Lima, NatháLia B.;
Rusu, Victor H.;
Ramos, Mozart N.

Publication type:

Article

Quantitative structure property relationships to evaluate the photosensitizing capability in porphyrins and chlorins.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1570, doi. 10.1002/qua.22731

By:

Cárdenas‐Jirón, Gloria I.;
Santander‐Nelli, Mireya;
López, Ramón;
Menéndez, María Isabel

Publication type:

Article

Simulation of oriented collision dynamics of simple chiral molecules.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1651, doi. 10.1002/qua.22816

By:

Lombardi, A.;
Palazzetti, F.;
Maciel, G. S.;
Aquilanti, V.;
Sevryuk, M. B.

Publication type:

Article