Works matching IS 00207608 AND DT 2004 AND VI 100 AND IP 4

Results: 45

Photoexcited O3(H2O)n cluster decay: Nonempirical simulation of model systems.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 477, doi. 10.1002/qua.20228

By:

Ryabinkin, I. G.;
Novakovskaya, Yu. V.;
Stepanov, N. F.

Publication type:

Article

Simple model of H+ and H(1s) collision: Application to charge transfer.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 677, doi. 10.1002/qua.20189

By:

Deineka, G. B.

Publication type:

Article

HF and DFT calculations of MgO surface energy and electrostatic potential using two‐ and three‐periodic models.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 452, doi. 10.1002/qua.20188

By:

Evarestov, R. A.;
Bandura, A. V.

Publication type:

Article

Chemical bond modeling with correlation effects included.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 661, doi. 10.1002/qua.20187

By:

Abarenkov, I. V.;
Smelkov, K. V.

Publication type:

Article

Structure and vibrations of the CF3NO molecule in the ground and lowest excited electronic states: A test of ab initio methods.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 509, doi. 10.1002/qua.20186

By:

Dolgov, Eugeniy K.;
Bataev, Vadim A.;
Pupyshev, Vladimir I.;
Godunov, Igor A.

Publication type:

Article

A new universal Web interface to quantum chemistry programs.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 645, doi. 10.1002/qua.20185

By:

Moskovsky, Alexander A.;
Vanovsky, Vitaly V.;
Granovsky, Alexander A.;
Firsov, Denis A.;
Nemukhin, Alexander V.

Publication type:

Article

Recoordination of a metal ion in the cavity of an arylazacrown ether: Model study of the conformations and microsolvation of calcium complexes of arylazacrown ethers.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 617, doi. 10.1002/qua.20184

By:

Freidzon, A. Ya.;
Bagatur'Yants, A. A.;
Gromov, S. P.;
Alfimov, M. V.

Publication type:

Article

Potential curves of the Be2 molecule in cylinder‐like cavities.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 581, doi. 10.1002/qua.20183

By:

Bogomolova, A. Yu.;
Ermilov, A. Yu.;
Scherbinin, A. V.

Publication type:

Article

On the importance of dimeric forms of Al and Ga trichlorides in the electrophilic aromatic substitution reactions: An ab initio study.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 412, doi. 10.1002/qua.20182

By:

Volkov, Alexey N.;
Timoshkin, Alexey Y.;
Suvorov, Andrew V.

Publication type:

Article

Nonlinear oscillations in the molecular dimer: Asymptotic solutions.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 324, doi. 10.1002/qua.20181

By:

Maximov, S. G.;
Kuzmenkov, L. S.;
Guardado Zavala, J. L.

Publication type:

Article

Local equilibrium approach for fermi systems and quantum hydrodynamics.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 311, doi. 10.1002/qua.20180

By:

Maximov, S. G.;
Kuzmenkov, L. S.;
Guardado Zavala, J. L.

Publication type:

Article

Deductive molecular mechanics of sp3 nitrogen atom and its application to analysis of a QM/MM interface.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 667, doi. 10.1002/qua.20179

By:

Tchougréeff, A. L.;
Tokmachev, A. M.

Publication type:

Article

Separable pseudopotentials: Effective core potential and the embedding potential.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 649, doi. 10.1002/qua.20167

By:

Abarenkov, I. V.;
Antonova, I. M.

Publication type:

Article

2MOLCAS as a development platform for quantum chemistry software.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 626, doi. 10.1002/qua.20166

By:

Veryazov, Valera;
Widmark, Per‐Olof;
Serrano‐Andrés, Luis;
Lindh, Roland;
Roos, Björn O.

Publication type:

Article

Nitrite ion formation: Nonempirical simulation in terms of cluster model.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 460, doi. 10.1002/qua.20165

By:

Novakovskaya, Yu. V.;
Bezrukov, D. S.;
Stepanov, N. F.

Publication type:

Article

Investigation of the 1,4‐butanediol dehydrogenation over SiO2 using AM1 method.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 407, doi. 10.1002/qua.20164

By:

Fleisher, M.;
Stonkus, V.;
Leite, L.;
Lukevics, E.

Publication type:

Article

Words to a problem of multiplicity of carbenelike systems in the external electric fields.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 573, doi. 10.1002/qua.20112

By:

Vorontsova, I. K.;
Mikheikin, I. D.;
Rakitina, V. A.;
Abronin, I. A.

Publication type:

Article

Methods for electronic‐structure calculations: Overview from a reduced‐density‐matrix point of view.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 495, doi. 10.1002/qua.20129

By:

Ziesche, P.;
Tasnádi, F.

Publication type:

Article

Density functional method based on wavelets for quantum classical systems.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 539, doi. 10.1002/qua.20128

By:

Chuev, G. N.;
Fedorov, M. V.

Publication type:

Article

Precision calculations of atoms with few valence electrons.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 336, doi. 10.1002/qua.20127

By:

Kozlov, M. G.

Publication type:

Article

Borderline cases in density functional theory.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 681, doi. 10.1002/qua.20113

By:

Fritsche, L.;
Koller, J.;
Reinert, Th.

Publication type:

Article

Possible molecular structure of promoted Lewis acidity sites in ZnZSM‐5.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 489, doi. 10.1002/qua.20158

By:

Zhidomirov, G. M.;
Shubin, A. A.;
Kazansky, V. B.;
Van Santen, R. A.

Publication type:

Article

Hiral effects of single‐wall carbon nanotube fluorination and hydrogenation.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 548, doi. 10.1002/qua.20111

By:

Lebedev, N. G.;
Zaporotskova, I. V.;
Chernozatonskii, L. A.

Publication type:

Article

Introduction.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 309, doi. 10.1002/qua.20105

By:

Tchougreeff, Andrei L.

Publication type:

Article

Chelate effect: The importance of reorganization energy.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 419, doi. 10.1002/qua.20094

By:

Davydova, E. I.;
Sevastianova, T. N.;
Timoshkin, A. Y.;
Suvorov, A. V.;
Frenking, G.

Publication type:

Article

Pyrrole anion addition to carbon disulfide: An ab initio study.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 360, doi. 10.1002/qua.20093

By:

Kobychev, Vladimir B.;
Vitkovskaya, Nadezhda M.;
Zaytseva, Irina L.;
Trofimov, Boris A.

Publication type:

Article

Theoretical study of the double bond migration mechanism with participation of hydroxide ion.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 367, doi. 10.1002/qua.20092

By:

Kobychev, Vladimir B.;
Vitkovskaya, Nadezhda M.;
Trofimov, Boris A.

Publication type:

Article

Ab initio simulation of the short‐range order structure of Al ions and substitutional Fe, Cr impurities in S.S. Spinel (MgAl2O4).

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 567, doi. 10.1002/qua.20091

By:

Votyakov, S. L.;
Porotnikov, A. V.;
Shchapova, Yu. V.;
Yuryeva, E. I.;
Ivanovskii, A. L.

Publication type:

Article

The confined diatomic molecule problem.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 528, doi. 10.1002/qua.20079

By:

Pupyshev, Vladimir I.;
Bobrikov, Vladimir V.

Publication type:

Article

Group theoretical description of two‐electron wave functions in systems with subgroups of symmetry.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 519, doi. 10.1002/qua.20078

By:

Yarzhemsky, V. G.;
Nefedov, V. I.

Publication type:

Article

C60Cl24 molecule in crystalline toluene matrix.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 448, doi. 10.1002/qua.20077

By:

Smirnov, V. P.;
Razbirin, B. S.;
Starukhin, A. N.;
Chugreev, A. V.;
Grushko, Yu. S.;
Kolesnik, S.;
Konstantinov, B. P.

Publication type:

Article

Low‐frequency intra‐ and intermolecular vibration modes of H‐bonded nucleobases in oligonucleotide double helixes and hydrated nucleotide duplex: Application of the PM3 method.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 595, doi. 10.1002/qua.20065

By:

Kabanov, Artem V.;
Komarov, Vladislav M.;
Yakushevich, Ludmila V.;
Teplukhin, Alexander V.

Publication type:

Article

Connection between generalized lattice model of multicomponent systems and Ginzburg–Landau theory.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 435, doi. 10.1002/qua.20064

By:

Zakharov, A. Yu.;
Zakharov, M. A.;
Loginova, O. V.

Publication type:

Article

Intermolecular interaction in C60‐based electron donor–acceptor complexes.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 388, doi. 10.1002/qua.20063

By:

Sheka, Elena F.

Publication type:

Article

Formation of new types of inhomogeneous spatial structures in the chemical reaction in imperfect systems.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 426, doi. 10.1002/qua.20016

By:

Krasilnikov, Vladimir V.;
Savotchenko, Serge E.

Publication type:

Article

Odd electrons and covalent bonding in fullerenes.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 375, doi. 10.1002/qua.20015

By:

Sheka, Elena F.

Publication type:

Article

New model of the electronic structure of the [Mo6X8(CN)6]6− clusters (X=S, Se) based on the study of electron density distribution in the inner part of the Mo6 polyhedron.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 343, doi. 10.1002/qua.20014

By:

Baranovski, V. I.;
Korolkov, D. V.

Publication type:

Article

Potential energy surfaces of fluorinated benzene radical cations.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 469, doi. 10.1002/qua.20013

By:

Vysotsky, Victor P.;
Salnikov, George E.;
Shchegoleva, Lyudmila N.

Publication type:

Article

Interrelations between the a priori and a posteriori BSSE correction schemes.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 559, doi. 10.1002/qua.10827

By:

Mayer, I.

Publication type:

Article

Electronic excited states and stabilities of fullerenes: Isomers of C78 and Mg@C72This article is dedicated to the 100th anniversary of the birthday of Hans G. A. Hellmann.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 610, doi. 10.1002/qua.10818

By:

Slanina, Zdenĕk;
Uhlík, Filip;
Adamowicz, Ludwik;
Kobayashi, Kaoru;
Nagase, Shigeru

Publication type:

Article

Dynamics of nematic liquid crystals with conformational degrees of freedom.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 636, doi. 10.1002/qua.10816

By:

Ivashin, A. P.;
Kovalevsky, M. Y.;
Logvinova, L. V.

Publication type:

Article

Deuteron tunneling and phase transition in M3D(AO4)2 antiferroelectrics.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 589, doi. 10.1002/qua.10809

By:

Dolin, S. P.;
Levin, A. A.;
Mikhailova, T. Y.;
Solin, M. V.;
Polyakov, E. V.;
Strokach, N. S.

Publication type:

Article

Ensembles in classical statistical mechanics and their unification via nonlinear field theory.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 442, doi. 10.1002/qua.10808

By:

Zakharov, A. Yu

Publication type:

Article

TUNCUR: Sequential codes for semiempirical quantum chemical calculations of tunneling current.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 695, doi. 10.1002/qua.20126

By:

Zayets, Valentin A.;
Sheka, Elena F.

Publication type:

Article

Wannier functions and chemical bonding in crystals with the perovskite‐like structure: SrTiO3, BaTiO3, PbTi3, and LaMnO3.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 352, doi. 10.1002/qua.10817

By:

Usvyat, D. E.;
Evarestov, R. A.;
Smirnov, V. P.

Publication type:

Article