Works matching IS 00207608 AND DT 2011 AND VI 111 AND IP 2

Results: 36

Generalized Jensen divergence analysis of atomic electron densities in conjugated spaces.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 297, doi. 10.1002/qua.22728

By:

Angulo, J. C.;
López‐Rosa, S.;
Antolín, J.;
Esquivel, R. O.

Publication type:

Article

Preface.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 203, doi. 10.1002/qua.22768

By:

Delgado‐Barrio, Gerardo;
Maruani, Jean;
Piecuch, Piotr;
Brändas, Erkki

Publication type:

Article

Li atoms attached to helium nanodroplets.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 400, doi. 10.1002/qua.22636

By:

Hernando, Alberto;
Mayol, Ricardo;
Pi, Martí;
Barranco, Manuel;
Kerkines, Ioannis S. K.;
Mavridis, Aristides

Publication type:

Article

Stagnation graphs and topological models of magnetic-field induced electron current density for some small molecules in connection with their magnetic symmetry.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 356, doi. 10.1002/qua.22658

By:

Pelloni, Stefano;
Lazzeretti, Paolo

Publication type:

Article

Towards a unified formulation of dynamics and thermodynamics. I. From microscopic to macroscopic time scales.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 225, doi. 10.1002/qua.22584

By:

Durand, Philippe;
Paidarová, Ivana

Publication type:

Article

Generalized energy approach for calculating electron collision cross-sections for multicharged ions in a plasma: Debye shielding model.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 288, doi. 10.1002/qua.22698

By:

Malinovskaya, Svetlana V.;
Glushkov, Alexander V.;
Khetselius, Olga Yu.;
Lopatkin, Yury M.;
Loboda, Andrey V.;
Nikola, Ludmila V.;
Svinarenko, Andrey A.;
Perelygina, Tat'Yana B.

Publication type:

Article

Basis set convergence of potential energy surfaces: Ground electronic state of H.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 387, doi. 10.1002/qua.22588

By:

Velilla, Luis;
Paniagua, Miguel;
Aguado, Alfredo

Publication type:

Article

Helium-fullerene pair interactions: An ab initio study by perturbation theory and coupled cluster methods.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 416, doi. 10.1002/qua.22749

By:

Varandas, A. J. C.

Publication type:

Article

A theoretical study of semiclassic models: Toward a quantum mechanical representation of chemical processes.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 263, doi. 10.1002/qua.22646

By:

Crespo, R.;
Piqueras, M.‐C.;
Aulló, J. M.;
Tapia, O.

Publication type:

Article

Mikheev-Smirnov-Wolfenstein effect in chiral molecules.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 430, doi. 10.1002/qua.22583

By:

Bargueño, Pedro;
Pérez de Tudela, Ricardo;
Gonzalo, Isabel

Publication type:

Article

An ab initio theoretical approach to the gas phase decomposition of C.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 493, doi. 10.1002/qua.22668

By:

Lucas, Jose Maria;
de Andrés, Jaime;
Albertí, Margarita;
Bofill, Josep Maria;
Aguilar‐Navarro, Antonio

Publication type:

Article

Numerical evidence of two aligned conical intersections induced by the Renner effect in bent C.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 342, doi. 10.1002/qua.22598

By:

Halász, G. J.;
Vibók, Á.

Publication type:

Article

Towards a unified formulation of dynamics and thermodynamics II. Dissipative processes and entropy production.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 237, doi. 10.1002/qua.22630

By:

Paidarová, Ivana;
Durand, Philippe

Publication type:

Article

Global potential energy surface for the ground electronic state of H.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 368, doi. 10.1002/qua.22641

By:

Barragán, Patricia;
Prosmiti, Rita;
Villarreal, Pablo;
Delgado‐Barrio, Gerardo

Publication type:

Article

Filtered stress autocorrelation functions of liquid water models.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 375, doi. 10.1002/qua.22681

By:

Medina, J. S.;
Prosmiti, R.;
Villarreal, P.;
Delgado‐Barrio, G.;
Alemán, J. V.;
González, B.;
Winter, G.

Publication type:

Article

Ab initio treatment of charge exchange in H.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 487, doi. 10.1002/qua.22726

By:

Bene, E.;
Halász, G. J.;
Vibók, Á.;
Errea, L. F.;
Méndez, L.;
Rabadán, I.;
Bacchus‐Montabonel, M. C.

Publication type:

Article

The role of rotational relaxation in the intersystem crossing between a triplet and a singlet electronic state.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 279, doi. 10.1002/qua.22766

By:

Rashev, Svetoslav;
Moule, David C.;
Judge, Richard H.

Publication type:

Article

Some comments on the problem of decoherence.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 215, doi. 10.1002/qua.22737

By:

Brändas, Erkki J.

Publication type:

Article

Zero-width resonances and exceptional points in molecular photodissociation.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 272, doi. 10.1002/qua.22645

By:

Lefebvre, Roland;
Atabek, Osman

Publication type:

Article

List of participants.

Published in:: International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 205, doi. 10.1002/qua.22759
Publication type:: Article

Anisotropic effect in collisions of ions with biomolecules.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 520, doi. 10.1002/qua.22542

By:

Bacchus‐Montabonel, M. C.;
Tergiman, Y. S.;
Talbi, D.

Publication type:

Article

Nonadiabatic effects in the irradiation of ethylene.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 480, doi. 10.1002/qua.22656

By:

Wang, Zhi‐Ping;
Dinh, Phuong Mai;
Reinhard, Paul Gerhard;
Suraud, Eric;
Zhang, Feng Shou

Publication type:

Article

The CCSD(T) model with Cholesky decomposition of orbital energy denominators.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 349, doi. 10.1002/qua.22582

By:

Cacheiro, Javier López;
Pedersen, Thomas Bondo;
Fernández, Berta;
De Merás, Alfredo Sánchez;
Koch, Henrik

Publication type:

Article

Microscopic description of small doped.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 406, doi. 10.1002/qua.22627

By:

De Lara Castells, María Pilar;
Villarreal, Pablo;
Delgado‐Barrio, Gerardo;
Mitrushchenkov, Alexander O.

Publication type:

Article

First principles study of CO adsorption-CO.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 510, doi. 10.1002/qua.22667

By:

Fernández, Eva M.;
Torres, Maria B.;
Balbás, Luis C.

Publication type:

Article

Some theoretical questions about the G-particle-hole hypervirial equation.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 245, doi. 10.1002/qua.22678

By:

Valdemoro, C.;
Alcoba, D. R.;
Tel, L. M.;
Pérez‐Romero, E.

Publication type:

Article

Thermal effects on small para-hydrogen clusters.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 463, doi. 10.1002/qua.22575

By:

Navarro, Jesús;
Guardiola, Rafael

Publication type:

Article

Domain-averaged Fermi hole and domain-restricted reduced density matrices: A critical comparison.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 256, doi. 10.1002/qua.22579

By:

Alcoba, Diego R.;
Bochicchio, Roberto C.;
Lain, Luis;
Torre, Alicia

Publication type:

Article

Theoretical study of the structural and electronic properties of aggregates, wires, and bulk phases formed from M@Si.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 444, doi. 10.1002/qua.22750

By:

Torres, M. B.;
Fernández, E. M.;
Balbás, L. C.

Publication type:

Article

On the treatment of singularities of the Watson Hamiltonian for nonlinear molecules.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 307, doi. 10.1002/qua.22732

By:

Scivetti, Iván;
Kohanoff, Jorge;
Gidopoulos, Nikitas I.

Publication type:

Article

Solvent polarity and dopant effect on the electronic structure of the emeraldine salt.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 435, doi. 10.1002/qua.22703

By:

Romanova, Julia;
Madjarova, Galia;
Tadjer, Alia;
Gospodinova, Natalia

Publication type:

Article

Diatom-diatom interactions: Building potential energy surfaces and effect of intramolecular vibrations.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 333, doi. 10.1002/qua.22680

By:

Carmona‐Novillo, Estela;
Bartolomei, Massimiliano;
Pérez‐Ríos, Jesús;
Campos‐Martínez, José;
Hernández, Marta I.

Publication type:

Article

Obituary.

Published in:

2011

By:

Defranceschi, Mireille;
Ellinger, Yves;
Parisel, Olivier;
Pauzat, Françoise

Publication type:

Obituary

Temperature dependence of the energetics and structure for the Ar dimer and trimer.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 472, doi. 10.1002/qua.22729

By:

Pérez De Tudela, R.;
Márquez‐Mijares, M.;
González‐Lezana, T.;
Roncero, O.;
Miret‐Artés, S.;
Delgado‐Barrio, G.;
Villarreal, P.

Publication type:

Article

Can electron equilibration in excited Na.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 505, doi. 10.1002/qua.22563

By:

Nest, M.

Publication type:

Article

Spherical and hyperspherical representation of potential energy surfaces for intermolecular interactions.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 318, doi. 10.1002/qua.22688

By:

Palazzetti, Federico;
Munusamy, Elango;
Lombardi, Andrea;
Grossi, Gaia;
Aquilanti, Vincenzo

Publication type:

Article