Works matching IS 00207608 AND DT 2002 AND VI 90 AND IP 4/5

Results: 30

Molecular relaxation and metalloenzyme active site modeling.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 4/5, p. 1529, doi. 10.1002/qua.10422

By:

Whittaker, James W.

Publication type:

Article

Using 1,3-butadiene and 1,3,5-hexatriene to model the cis-trans isomerization of retinal, the chromophore in the visual pigment rhodopsin.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 4/5, p. 1536, doi. 10.1002/qua.10381

By:

Blomgren, Fredrik;
Larsson, Sven

Publication type:

Article

Protein-folding simulations in generalized ensembles.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 4/5, p. 1515, doi. 10.1002/qua.10352

By:

Hansmann, Ulrich H. E.

Publication type:

Article

Designer polynomials, discrete variable representations, and the Schrödinger equation.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 4/5, p. 1289, doi. 10.1002/qua.10356

By:

Weatherford, Charles A.;
Red, Eddie;
Wynn, Albert

Publication type:

Article

Treatment of shape and Auger resonances using the dilated electron propagator.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 4/5, p. 1334, doi. 10.1002/qua.10367

By:

Mishra, Manoj K.;
Venkatnathan, Arun

Publication type:

Article

Analysis of measurements of stopping powers of formvar, polyimide, polysulfone, and vyns for 3.6 to 10.5 MeV 7Li ions.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 4/5, p. 1368, doi. 10.1002/qua.10378

By:

Porter, L. E.;
Räisänen, J.;
Munnik, F.

Publication type:

Article

Structures and properties of the hydrides of light elements.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 4/5, p. 1421, doi. 10.1002/qua.10349

By:

Smith, Garry T.;
Smith, Vedene H.;
Frolov, Alexei M.

Publication type:

Article

Electron binding energies of nucleobases and nucleotides.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 4/5, p. 1547, doi. 10.1002/qua.10380

By:

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

Publication type:

Article

Rosetta Stone of the genetic language.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 4/5, p. 1491, doi. 10.1002/qua.10351

By:

Lucas, Amand A.

Publication type:

Article

Substituent effects on the electronic structure and p K a of benzoic acid.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 4/5, p. 1396, doi. 10.1002/qua.10362

By:

Hollingsworth, Chad A.;
Seybold, Paul G.;
Hadad, Christopher M.

Publication type:

Article

Thermodynamics and kinetics of downhill protein folding investigated with a simple statistical mechanical model.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 4/5, p. 1522, doi. 10.1002/qua.10384

By:

Muñoz, Victor

Publication type:

Article

Electronic excitations and first hyperpolarizability of 2-methyl-4-nitroaniline clusters.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 4/5, p. 1378, doi. 10.1002/qua.10355

By:

Guillaume, Maxime;
Botek, Edith;
Champagne, Benoît;
Castet, Frédéric;
Ducasse, Laurent

Publication type:

Article

Virtues and potentialities of the Fourier transform method for electronic structure calculations of 1-D periodic systems at the Hartree-Fock level and beyond.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 4/5, p. 1326, doi. 10.1002/qua.10366

By:

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

Publication type:

Article

Classical trajectory-based approaches to solving the quantum Liouville equation.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 4/5, p. 1348, doi. 10.1002/qua.10377

By:

Donoso, Arnaldo;
Martens, Craig C.

Publication type:

Article

Explicitly correlated SCF study of anharmonic vibrations in (H2O)2.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 4/5, p. 1414, doi. 10.1002/qua.10348

By:

Shillady, Donald D.;
Craig, John;
Rutan, Sarah;
Rao, Bijan

Publication type:

Article

Fully relativistic density functional calculations on hydroxylated actinide oxide surfaces.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 4/5, p. 1470, doi. 10.1002/qua.10350

By:

Boettger, J. C.;
Ray, A. K.

Publication type:

Article

Environment effects on chemical reactivity of heme proteins.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 4/5, p. 1505, doi. 10.1002/qua.10361

By:

Scherlis, Damián A.;
Martí, Marcelo A.;
Ordejón, Pablo;
Estrin, Darío A.

Publication type:

Article

Quantum random walks on the set of contingency tables.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 4/5, p. 1321, doi. 10.1002/qua.10383

By:

Sawae, Ryuichi;
Sakata, Toshio;
Takarabe, Kenichi;
Tei, Minaru;
Mizuno, Youichi;
Mori, Yoshiyuki;
Manmoto, Yoshinori

Publication type:

Article

Introduction.

Published in:: International Journal of Quantum Chemistry, 2002, v. 90, n. 4/5, p. 1265, doi. 10.1002/qua.10428
Publication type:: Article

Hydrogen-bonding effects on electronic g-tensors of semiquinone anion radicals: Relativistic density functional investigation.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 4/5, p. 1404, doi. 10.1002/qua.10354

By:

Neyman, Konstantin M.;
Ganyushin, Dmitri I.;
Rinkevičius, Žilvinas;
Rösch, Notker

Publication type:

Article

Quadricyclane radical cation isomerization reactions: A theoretical study.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 4/5, p. 1388, doi. 10.1002/qua.10365

By:

Larsson, Per‐Erik;
Salhi‐Benachenhou, Nessima;
Dong, Xicheng;
Lunell, Sten

Publication type:

Article

Site preference occupation of Ti, Ni, and Cr in Fe3Al compound.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 4/5, p. 1478, doi. 10.1002/qua.10358

By:

Fuks, David;
Dorfman, Simon;
Liubich, Vlad;
Kutsenko, Larisa

Publication type:

Article

Chemical model for superconductivity.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 4/5, p. 1457, doi. 10.1002/qua.10423

By:

Larsson, Sven

Publication type:

Article

Structure and relative energies of the conformers of n-butyl cyanide and 5-hexynenitrile.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 4/5, p. 1440, doi. 10.1002/qua.10360

By:

Atticks, Karissa A.;
Bohn, Robert K.;
Michels, H. Harvey

Publication type:

Article

List of participants.

Published in:: International Journal of Quantum Chemistry, 2002, v. 90, n. 4/5, p. 1266, doi. 10.1002/qua.10445
Publication type:: Article

Nonsymmetrical perturbation theory for improving coupled-cluster wave functions.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 4/5, p. 1309, doi. 10.1002/qua.10382

By:

Surján, Péter R.;
Szabados, Ágnes;
Szekeres, Zsolt

Publication type:

Article

HF-CC model for atoms and molecules.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 4/5, p. 1295, doi. 10.1002/qua.10353

By:

Clementi, E.;
Corongiu, G.

Publication type:

Article

Influence of many-body interactions on resistance of a grain boundary with respect to a sliding shift.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 4/5, p. 1448, doi. 10.1002/qua.10357

By:

Dorfman, Simon;
Fuks, David;
Malbouisson, Luiz A. C.;
Mundim, Kleber C.;
Ellis, Donald E.

Publication type:

Article

S-matrix expansions in view of complex dilation theories.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 4/5, p. 1361, doi. 10.1002/qua.10368

By:

Alferova, T.;
Elander, N.

Publication type:

Article

Symmetry anomaly in disubstituted benzenes.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 4/5, p. 1428, doi. 10.1002/qua.10379

By:

André, J.‐M.;
Brédas, J. L.;
Coropceanu, V.;
Silbey, R. J.

Publication type:

Article

Works matching IS 00207608 AND DT 2002 AND VI 90 AND IP 4/5

Molecular relaxation and metalloenzyme active site modeling.

Using 1,3-butadiene and 1,3,5-hexatriene to model the cis-trans isomerization of retinal, the chromophore in the visual pigment rhodopsin.

Protein-folding simulations in generalized ensembles.

Designer polynomials, discrete variable representations, and the Schrödinger equation.

Treatment of shape and Auger resonances using the dilated electron propagator.

Analysis of measurements of stopping powers of formvar, polyimide, polysulfone, and vyns for 3.6 to 10.5 MeV <sup>7</sup>Li ions.

Structures and properties of the hydrides of light elements.

Electron binding energies of nucleobases and nucleotides.

Rosetta Stone of the genetic language.

Substituent effects on the electronic structure and p K<sub> a</sub> of benzoic acid.

Thermodynamics and kinetics of downhill protein folding investigated with a simple statistical mechanical model.

Electronic excitations and first hyperpolarizability of 2-methyl-4-nitroaniline clusters.

Virtues and potentialities of the Fourier transform method for electronic structure calculations of 1-D periodic systems at the Hartree-Fock level and beyond.

Classical trajectory-based approaches to solving the quantum Liouville equation.

Explicitly correlated SCF study of anharmonic vibrations in (H<sub>2</sub>O)<sub>2</sub>.

Fully relativistic density functional calculations on hydroxylated actinide oxide surfaces.

Environment effects on chemical reactivity of heme proteins.

Quantum random walks on the set of contingency tables.

Introduction.

Hydrogen-bonding effects on electronic g-tensors of semiquinone anion radicals: Relativistic density functional investigation.

Quadricyclane radical cation isomerization reactions: A theoretical study.

Site preference occupation of Ti, Ni, and Cr in Fe<sub>3</sub>Al compound.

Chemical model for superconductivity.

Structure and relative energies of the conformers of n-butyl cyanide and 5-hexynenitrile.

List of participants.

Nonsymmetrical perturbation theory for improving coupled-cluster wave functions.

HF-CC model for atoms and molecules.

Influence of many-body interactions on resistance of a grain boundary with respect to a sliding shift.

S-matrix expansions in view of complex dilation theories.

Symmetry anomaly in disubstituted benzenes.