Works matching IS 00207608 AND DT 2007 AND VI 107 AND IP 14

Results: 37

Orthogonal coordinates for the dynamics of four bodies and for the representation of potentials of tetra-atomic molecules.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2870, doi. 10.1002/qua.21481

By:

Ragni, Mirco;
Bitencourt, Ana Carla P.;
Aquilanti, Vincenzo

Publication type:

Article

The universal Hamiltonian of the exchange interaction for the system of particles with an arbitrary spin j.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2838, doi. 10.1002/qua.21363

By:

Orlenko, Elena

Publication type:

Article

QSCP-XI: List of participants.

Published in:: 2007
Publication type:: Directory

Preface.

Published in:: International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2565, doi. 10.1002/qua.21519
Publication type:: Article

Chemical susceptibility of fullerenes in view of Hartree–Fock approach.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2803, doi. 10.1002/qua.21358

By:

Sheka, Elena F.

Publication type:

Article

Odd electrons in molecular chemistry, surface science, and solid state magnetism.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2935, doi. 10.1002/qua.21480

By:

Sheka, E. F.

Publication type:

Article

Periodic models in quantum chemical simulations of F centers in crystalline metal oxides.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2956, doi. 10.1002/qua.21483

By:

Zhukovskii, Yuri F.;
Kotomin, Eugene A.;
Evarestov, Robert A.;
Ellis, Donald E.

Publication type:

Article

The N-particle wave function as a homogeneous functional of the density.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2586, doi. 10.1002/qua.21520

By:

Gál, Tamás

Publication type:

Article

The magic gold cluster Au20.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2922, doi. 10.1002/qua.21504

By:

Kryachko, E. S.;
Remacle, F.

Publication type:

Article

A polarizable high-rank quantum topological electrostatic potential developed using neural networks: Molecular dynamics simulations on the hydrogen fluoride dimer.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2817, doi. 10.1002/qua.21507

By:

Houlding, S.;
Liem, S. Y.;
Popelier, P. L. A.

Publication type:

Article

Many-body Brillouin–Wigner second-order perturbation theory: A robust and efficient approach to the multireference correlation problem.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2622, doi. 10.1002/qua.21514

By:

Papp, P.;
Mach, P.;
Hubač, I.;
Wilson, S.

Publication type:

Article

New valley ridge inflection point associated to the bifurcation of a valley on potential energy surfaces.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2687, doi. 10.1002/qua.21517

By:

Palmeiro, R.;
Castaño, O.

Publication type:

Article

Dynamics of water clusters upon UV-excitation leading to ionization: Nonempirical study.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2763, doi. 10.1002/qua.21365

By:

Novakovskaya, Yulia V.

Publication type:

Article

Nuclear orbital plus molecular orbital theory: Simultaneous determination of nuclear and electronic wave functions without Born–Oppenheimer approximation.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2849, doi. 10.1002/qua.21379

By:

Nakai, Hiromi

Publication type:

Article

Alkyl peroxides: Effect of substituent groups on the torsional mode around the O&bond;O bond.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2697, doi. 10.1002/qua.21462

By:

Maciel, Glauciete S.;
Bitencourt, Ana Carla P.;
Ragni, Mirco;
Aquilanti, Vincenzo

Publication type:

Article

Constrained optimized potential method and second-order correlation energy for excited states.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2604, doi. 10.1002/qua.21464

By:

Glushkov, Vitaly N.;
Gidopoulos, Nikitas

Publication type:

Article

Possible properties of positron states in physics and chemistry of a surface and in semiconductor nanotechnologies.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2844, doi. 10.1002/qua.21465

By:

Grafutin, V. I.;
Svetlov‐Prokop'Ev, E. P.;
Timoshenkov, S. P.;
Kalugin, V. V.;
Artemov, E. I.

Publication type:

Article

Size and charge effects on the deposition of Na on Ar clusters.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2828, doi. 10.1002/qua.21466

By:

Dinh, P. M.;
Fehrer, F.;
Reinhard, P.‐G.;
Suraud, E.

Publication type:

Article

Franck–Condon factors for molecules observed in comets.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2650, doi. 10.1002/qua.21467

By:

Palma, A.;
Sandoval, L.;
Churyumov, K.;
Chavushyan, V.;
Berezhnoy, A.

Publication type:

Article

Study of the effect of metal ions on hydroxyl–containing molecules.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2730, doi. 10.1002/qua.21468

By:

Kozmutza, C.;
Bartha, F.;
Udvardi, L.;
Varga, I.

Publication type:

Article

Scattering by a triangular barrier.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2643, doi. 10.1002/qua.21360

By:

Lefebvre, Roland

Publication type:

Article

Exact and quantum chemistry-like calculations in helium doped clusters: The He2Br2(X) example.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2756, doi. 10.1002/qua.21380

By:

Roncero, O.;
de Tudela, R. Pérez;
de Lara‐Castells, M. P.;
Prosmiti, R.;
Delgado‐Barrio, G.;
Villarreal, P.

Publication type:

Article

Optical spectra and covalent chemistry of fulleropyrrolidines.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2787, doi. 10.1002/qua.21391

By:

Razbirin, B. S.;
Starukhin, A. N.;
Nelson, D. K.;
Sheka, E. F.;
Prato, M.

Publication type:

Article

Atomic structure under external confinements: Effect of plasma.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2708, doi. 10.1002/qua.21408

By:

Sil, A. N.;
Bhattacharyya, S.;
Mukherjee, P. K.

Publication type:

Article

Non–Born–Oppenheimer calculations of the ground state of H3.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2679, doi. 10.1002/qua.21412

By:

Cafiero, Mauricio;
Adamowicz, Ludwik

Publication type:

Article

The photodissociation of hydrogen iodide: Is it adiabatic?

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2665, doi. 10.1002/qua.21414

By:

Brown, Alex

Publication type:

Article

Problems in DFT with the total spin and degenerate states.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2595, doi. 10.1002/qua.21423

By:

Kaplan, I. G.

Publication type:

Article

Distributed basis sets of s-type Gaussian functions for simple diatomics: Anharmonic-model distribution.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2632, doi. 10.1002/qua.21428

By:

Glushkov, V. N.;
Wilson, S.

Publication type:

Article

Development of analytic energy gradient method in nuclear orbital plus molecular orbital theory.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2575, doi. 10.1002/qua.21430

By:

Hoshino, Minoru;
Tsukamoto, Yasuhiro;
Nakai, Hiromi

Publication type:

Article

Variational estimates for exchange-correlation interaction obtained within Super-CI approach to MCSCF approximation.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2616, doi. 10.1002/qua.21431

By:

Gusarov, S. I.;
Goidenko, I. A.;
Dmitriev, Yu. Yu.;
Labzowsky, L. N.

Publication type:

Article

Photoabsorption of the fullerene ions C<STACK>60+</STACK> and C<STACK>60++</STACK>.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2781, doi. 10.1002/qua.21435

By:

Belyaev, A. K.;
Ivanov, V. K.;
Polozkov, R. G.;
Tiukanov, A. S.;
Solovyov, A. V.;
Greiner, W.

Publication type:

Article

Dicationic states of benzene dimer: Benzene dimer cation and benzene dication parenthood patterns.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2741, doi. 10.1002/qua.21432

By:

Kryachko, Eugene S.

Publication type:

Article

New developments in the theory of molecular K-shell photoionization.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2889, doi. 10.1002/qua.21440

By:

Cherepkov, N. A.;
Semenov, S. K.

Publication type:

Article

Electron cross relaxation as a function of single relaxation contributions in double-core ionization energies and spin–orbit splitting of atoms from Ar to Ba. I. 1s-2p- double-core holes.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2716, doi. 10.1002/qua.21447

By:

Maruani, Jean;
Bonnelle, Christiane

Publication type:

Article

Doped helium clusters analyzed through quantum chemistry methods.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2902, doi. 10.1002/qua.21446

By:

de Lara–Castells, M. P.;
Prosmiti, R.;
López–Durán, D.;
Delgado–Barrio, G.;
Villarreal, P.;
Gianturco, F. A.;
Jellinek, J.

Publication type:

Article

Radiative transition probabilities of CO2+.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2654, doi. 10.1002/qua.21448

By:

Šedivcová‐Uhlíková, Tereza;
Kaprálová‐Žďánská, Petra R.;
Špirko, Vladimír

Publication type:

Article

Comparison of charge transfer recombination of (3s2 3p) third row S3+ and P2+ ions with H.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2672, doi. 10.1002/qua.21461

By:

Bacchus‐Montabonel, M. C.;
Łabuda, M.;
Tergiman, Y. S.

Publication type:

Article

Works matching IS 00207608 AND DT 2007 AND VI 107 AND IP 14

Orthogonal coordinates for the dynamics of four bodies and for the representation of potentials of tetra-atomic molecules.

The universal Hamiltonian of the exchange interaction for the system of particles with an arbitrary spin j.

QSCP-XI: List of participants.

Preface.

Chemical susceptibility of fullerenes in view of Hartree–Fock approach.

Odd electrons in molecular chemistry, surface science, and solid state magnetism.

Periodic models in quantum chemical simulations of F centers in crystalline metal oxides.

The N-particle wave function as a homogeneous functional of the density.

The magic gold cluster Au<sub>20</sub>.

A polarizable high-rank quantum topological electrostatic potential developed using neural networks: Molecular dynamics simulations on the hydrogen fluoride dimer.

Many-body Brillouin–Wigner second-order perturbation theory: A robust and efficient approach to the multireference correlation problem.

New valley ridge inflection point associated to the bifurcation of a valley on potential energy surfaces.

Dynamics of water clusters upon UV-excitation leading to ionization: Nonempirical study.

Nuclear orbital plus molecular orbital theory: Simultaneous determination of nuclear and electronic wave functions without Born–Oppenheimer approximation.

Alkyl peroxides: Effect of substituent groups on the torsional mode around the O&bond;O bond.

Constrained optimized potential method and second-order correlation energy for excited states.

Possible properties of positron states in physics and chemistry of a surface and in semiconductor nanotechnologies.

Size and charge effects on the deposition of Na on Ar clusters.

Franck–Condon factors for molecules observed in comets.

Study of the effect of metal ions on hydroxyl–containing molecules.

Scattering by a triangular barrier.

Exact and quantum chemistry-like calculations in helium doped clusters: The He<sub>2</sub>Br<sub>2</sub>(X) example.

Optical spectra and covalent chemistry of fulleropyrrolidines.

Atomic structure under external confinements: Effect of plasma.

Non–Born–Oppenheimer calculations of the ground state of H<sub>3</sub>.

The photodissociation of hydrogen iodide: Is it adiabatic?

Problems in DFT with the total spin and degenerate states.

Distributed basis sets of s-type Gaussian functions for simple diatomics: Anharmonic-model distribution.

Development of analytic energy gradient method in nuclear orbital plus molecular orbital theory.

Variational estimates for exchange-correlation interaction obtained within Super-CI approach to MCSCF approximation.

Photoabsorption of the fullerene ions C<STACK><sub>60</sub><sup>+</sup></STACK> and C<STACK><sub>60</sub><sup>++</sup></STACK>.

Dicationic states of benzene dimer: Benzene dimer cation and benzene dication parenthood patterns.

New developments in the theory of molecular K-shell photoionization.

Electron cross relaxation as a function of single relaxation contributions in double-core ionization energies and spin–orbit splitting of atoms from Ar to Ba. I. 1s<sup>-</sup>2p<sup>-</sup> double-core holes.

Doped helium clusters analyzed through quantum chemistry methods.

Radiative transition probabilities of CO<sup>2+</sup>.

Comparison of charge transfer recombination of (3s<sup>2</sup> 3p) third row S<sup>3+</sup> and P<sup>2+</sup> ions with H.