Works matching IS 00207608 AND DT 2002 AND VI 90 AND IP 2

Results: 47

A theory of excitation-energy transfer regarded as nonadiabatic transition and its comparison to Förster's theory.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 772, doi. 10.1002/qua.10048

By:

Okuno, Yoshishige;
Mashiko, Shinro

Publication type:

Article

Theoretical study of the hydrogen bond interaction between methylene blue and water and possible role on energy transfer for photodynamics.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 634, doi. 10.1002/qua.10059

By:

Quintão, Andréa Dias;
Coutinho, Kaline;
Canuto, Sylvio

Publication type:

Article

Ab initio quantum mechanical characterization of platinum, palladium, and nickel complexes of.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 882, doi. 10.1002/qua.950

By:

Mora, M. A.;
Raya, A.;
Mora‐Ramirez, M. A.

Publication type:

Article

Benzocyclobutadiene: The question of structures, magnetic shieldings, and aromatic character.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 616, doi. 10.1002/qua.990

By:

Jensen, Morten Østergaard;
Thorsteinsson, Thorstein;
Hansen, Aage E.

Publication type:

Article

Does digermane exhibit free rotation? A test of barrier theory.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 657, doi. 10.1002/qua.961

By:

Goodman, Lionel;
Pophristic, Vojislava;
Wang, Windy

Publication type:

Article

Polarization potential for e-argon scattering by differential scattering minimization at intermediate energies.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 778, doi. 10.1002/qua.932

By:

Paikeday, Joseph M.;
Alexander, Jason

Publication type:

Article

Relativistic dynamics of positronium atom in uniform magnetic field.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 812, doi. 10.1002/qua.972

By:

Datta, Sambhu N.;
Misra, Anirban

Publication type:

Article

On the interaction between manganese cation (Mn.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 903, doi. 10.1002/qua.954

By:

Russo, Nino;
Sicilia, Emilia;
Toscano, Marirosa;
Grand, Andrè

Publication type:

Article

On the nature of the ground state of Cr(V) defects in YVO.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 751, doi. 10.1002/qua.925

By:

Pascual, José Luis;
Barandiarán, Zoila;
Seijo, Luis

Publication type:

Article

Quantum dynamical manifolds: Applications to excitonic coupled high temperature superconductivity.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 719, doi. 10.1002/qua.936

By:

Scofield, D. F.;
Collins, T. C.

Publication type:

Article

Growth pattern and bonding of copper clusters.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 594, doi. 10.1002/qua.976

By:

Jug, Karl;
Zimmermann, Bernd;
Köster, Andreas M.

Publication type:

Article

Toward a computed peptide structure database: The role of a universal atomic numbering system of amino acids in peptides and internal hierarchy of database.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 933, doi. 10.1002/qua.947

By:

Chass, Gregory A.;
Sahai, Michelle A.;
Law, Jacqueline M. S.;
Lovas, Sandor;
Farkas, Ödön;
Perczel, Andras;
Rivail, Jean‐Louis;
Csizmadia, Imre G.

Publication type:

Article

Theoretical ab initio study of ranitidine.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 575, doi. 10.1002/qua.987

By:

Martins, Jão B. L.;
Perez, Marco A.;
Silva, Carlos H. T. P.;
Taft, C. A.;
Arissawa, M.;
Longo, Elson;
Mello, P. C.;
Stamato, Fulvia M. L. G.;
Tostes, J. G. R.

Publication type:

Article

Bond orders in heteroaromatic rings.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 534, doi. 10.1002/qua.998

By:

Doerksen, Robert J.;
Thakkar, Ajit J.

Publication type:

Article

Structural symmetry study of some bis-adduct of an acceptor with two donors.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 507, doi. 10.1002/qua.929

By:

Liao, Hsin‐Yi;
Chu, San‐Yan

Publication type:

Article

Exchange contributions in the electronic structure of systems with 1D-periodicity: Importance and computation.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 587, doi. 10.1002/qua.10047

By:

Delhalle, Joseph;
Fripiat, Joseph G.;
Harris, Frank E.

Publication type:

Article

Ab initio and density functional theory calculations of the dipole polarizability and the second dipole hyperpolarizability of benzene.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 497, doi. 10.1002/qua.931

By:

Soscún, Humberto;
Hernández, Javier;
Escobar, Ramón;
Toro‐Mendoza, Carlos;
Alvarado, Ysaías;
Hinchliffe, Alan

Publication type:

Article

Redox chemistry of organoselenium compounds: Ab initio and density functional theory calculations on model systems for transition states and intermediates of the redox cycle of selenoenzymes.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 555, doi. 10.1002/qua.971

By:

Benkova, Zuzana;
Kóňa, Juraj;
Gann, Gudrun;
Fabian, Walter M. F.

Publication type:

Article

An examination of substituent effects on the stabilization of a silicon-selenium double bond.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 663, doi. 10.1002/qua.953

By:

Liao, Hsin‐Yi;
Su, Ming‐Der;
Chu, San‐Yan

Publication type:

Article

Interplay of intra- and intermolecular H-bonds for the addition of a water molecule to the neutral and N-protonated forms of noradrenaline.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 641, doi. 10.1002/qua.964

By:

Alagona, Giuliano;
Ghio, Caterina

Publication type:

Article

The origin of spontaneous point mutations in DNA via Löwdin mechanism of proton tunneling in DNA base pairs: Cure with covalent base pairing.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 910, doi. 10.1002/qua.975

By:

Kryachko, Eugene S.

Publication type:

Article

Static dipole and quadrupole polarizability of confined hydrogen atom with Z= N/3 ( N=1-5).

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 491, doi. 10.1002/qua.946

By:

Sen, K. D.;
Mayer, B.;
Schmidt, P. C.;
Garza, Jorge;
Vargas, Rubicelia;
Vela, Alberto

Publication type:

Article

Unified analytical treatment of one-electron multicenter integrals of central and noncentral potentials over Slater orbitals.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 980, doi. 10.1002/qua.957

By:

Guseinov, I. I.

Publication type:

Article

Valence states of the cyano radical Feynman's way.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 516, doi. 10.1002/qua.928

By:

Sorensen, Thomas E.;
England, Walter B.

Publication type:

Article

A graph theoretical characterization of proteomics maps.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 848, doi. 10.1002/qua.10060

By:

Randić, Milan

Publication type:

Article

Improved point-charge model within the INDO/S-CI method for describing the ligand excited states of lanthanide coordination compounds.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 924, doi. 10.1002/qua.10031

By:

Batista, Hélcio J.;
Longo, Ricardo L.

Publication type:

Article

Electric quadrupole and hexadecapole moments for X.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 483, doi. 10.1002/qua.941

By:

Karamanis, Panaghiotis;
Maroulis, George

Publication type:

Article

Aluminum (III) interactions with the side chains of aromatic aminoacids.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 859, doi. 10.1002/qua.952

By:

Mercero, Jose M.;
Matxain, Jon M.;
Lopez, Xabier;
Fowler, Joseph E.;
Ugalde, Jesus M.

Publication type:

Article

Molecular dynamics study on liquid 1-octanol. Part 2. Water-saturated 1-octanol solution.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 786, doi. 10.1002/qua.992

By:

Fernandes de Oliveira, César Augusto;
Guimarães, Cristiano Ruch Werneck;
Bicca de Alencastro, Ricardo

Publication type:

Article

Prediction of the existence of radon carbonyl: RnCO.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 611, doi. 10.1002/qua.963

By:

Malli, Gulzari L.

Publication type:

Article

Theoretical modeling of infrared spectra of salicylaldehyde and its deuterated derivatives.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 689, doi. 10.1002/qua.934

By:

Boczar, Marek;
Wójcik, Marek J.;
Szczeponek, Krzysztof;
Jamróz, Dorota;
Ikeda, Susumu

Publication type:

Article

Dissipative dynamics in many-atom systems: A density matrix treatment.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 759, doi. 10.1002/qua.945

By:

Micha, David A.;
Thorndyke, Brian

Publication type:

Article

Methoxyphenols-antioxidant principles in food plants and spices: Pulse radiolysis, EPR spectroscopy, and density functional theory calculations.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 969, doi. 10.1002/qua.985

By:

Bors, Wolf;
Kazazic, Snjezana P.;
Michel, Christa;
Kortenska, Vessela D.;
Stettmaier, Kurt;
Klasinc, Leo

Publication type:

Article

Data mining, ab initio, and molecular mechanics study on conformation of phenylalanine and its interaction with neighboring backbone amide groups in proteins.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 669, doi. 10.1002/qua.956

By:

Duan, Guilin;
Smith, Vedene H.;
Weaver, Donald F.

Publication type:

Article

Use of fast Fourier transform computational methods in electron scattering.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 792, doi. 10.1002/qua.938

By:

Ritchie, Burke;
Riley, Merle E.

Publication type:

Article

Geometric picture for coupled electron-nuclear dynamics.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 799, doi. 10.1002/qua.949

By:

Chernyak, Vladimir;
Mukamel, Shaul

Publication type:

Article

Structure and electronic properties of cyanothiophene derivatives: A theoretical ab initio and DFT study.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 603, doi. 10.1002/qua.10041

By:

De Oliveira, Marcos A.;
Dos Santos, Hélio F.;
De Almeida, Wagner B.

Publication type:

Article

Observed trends in values of target mean excitation energy and Barkas-effect parameter extracted from stopping power measurements.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 684, doi. 10.1002/qua.10063

By:

Porter, L. E.

Publication type:

Article

Quantum molecular modeling of quercetin-Simulation of the interaction with the free radical t-BuOO.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 888, doi. 10.1002/qua.1801

By:

Vasilescu, D.;
Girma, R.

Publication type:

Article

Magnetic-field manipulation of chemical bonding in artificial molecules.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 699, doi. 10.1002/qua.980

By:

Yannouleas, Constantine;
Landman, Uzi

Publication type:

Article

Coupled-perturbed Hartree-Fock treatment of infinite periodic systems: Application to static polarizabilities and hyperpolarizabilities of polydiacetylene, polybutatriene, and interacting pairs of polyacetylene chains.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 709, doi. 10.1002/qua.951

By:

Kirtman, Bernard;
Champagne, Benoît;
Gu, Feng Long;
Bishop, David M.

Publication type:

Article

QR-SCMEH-MO calculations on NdO and UO.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 629, doi. 10.1002/qua.973

By:

Boudreaux, Edward A.;
Baxter, Eric

Publication type:

Article

Differences between the CO and NO properties for stability of alkali metal complexes Me(XO).

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 541, doi. 10.1002/qua.984

By:

Larin, Alexander V.;
Trubnikov, Dmitrii N.;
Vercauteren, Daniel P.

Publication type:

Article

Important fluctuation dynamics of large protein structures are preserved upon coarse-grained renormalization.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 822, doi. 10.1002/qua.955

By:

Doruker, Pemra;
Jernigan, Robert L.;
Navizet, Isabelle;
Hernandez, Rigoberto

Publication type:

Article

An ab initio/Rice-Ramsperger-Kassel-Marcus study of photodissociation of carbonyl cyanide.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 566, doi. 10.1002/qua.937

By:

Lee, H. Y.;
Mebel, A. M.;
Lin, S. H.

Publication type:

Article

Theoretical analysis of cyclic reaction mechanisms of two ethylenes.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 549, doi. 10.1002/qua.10062

By:

Sakai, Shogo

Publication type:

Article

Hopping conductivity in nucleotide base stacks.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 838, doi. 10.1002/qua.1117

By:

Ladik, J.;
Ye, Y.‐J.

Publication type:

Article