Works matching IS 00207608 AND DT 2009 AND VI 109 AND IP 11

Results: 32

Preface.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2329, doi. 10.1002/qua.22274

By:

Lendvay, György;
Surján, Péter R.;
Szalay, Péter G.

Publication type:

Article

A novel intraline of conical intersections for methylamine: A theoretical study.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2482, doi. 10.1002/qua.21940

By:

Levi, C.;
Halász, G. J.;
Vibók, Á.;
Bar, I.;
Zeiri, Y.;
Kosloff, R.;
Baer, M.

Publication type:

Article

Information origins of the chemical bond: Bond descriptors from molecular communication channels in orbital resolution.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2495, doi. 10.1002/qua.21932

By:

Nalewajski, Roman F.

Publication type:

Article

Energy decomposition based on the extended virial theorem: Hartree–Fock and second-order Møller–Plesset results.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2599, doi. 10.1002/qua.21960

By:

Tasi, Gyula;
Barna, Dóra

Publication type:

Article

Relative Rényi entropy for atoms.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2490, doi. 10.1002/qua.21962

By:

Nagy, Á.;
Romera, E.

Publication type:

Article

Expectation value averages of size consistent hermitian operators and the definition of Fukui functions.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2356, doi. 10.1002/qua.21968

By:

Carbó‐Dorca, Ramon;
Gallegos, Ana

Publication type:

Article

Atomic-orbital-symmetry based σ-, π-, and δ-decomposition analysis of bond orders.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2581, doi. 10.1002/qua.21978

By:

Sizova, Olga V.;
Skripnikov, Leonid V.;
Sokolov, Alexander Yu;
Sizov, Vladimir V.

Publication type:

Article

Nephelauxetic effect revisited.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2606, doi. 10.1002/qua.21989

By:

Tchougréeff, Andrei L.;
Dronskowski, Richard

Publication type:

Article

Restrained optimization of broken-symmetry determinants.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2430, doi. 10.1002/qua.21997

By:

Herrmann, Carmen;
Podewitz, Maren;
Reiher, Markus

Publication type:

Article

Proton affinity and enthalpy of formation of formaldehyde.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2393, doi. 10.1002/qua.22009

By:

Czakó, Gábor;
Nagy, Balázs;
Tasi, Gyula;
Somogyi, Árpád;
Šimunek, Ján;
Noga, Jozef;
Braams, Bastiaan J.;
Bowman, Joel M.;
Császár;, Attila G.

Publication type:

Article

Comparison between the performances of the spin-projected Hartree–Fock, generalized valence-bond, and spin-coupled approaches.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2447, doi. 10.1002/qua.22004

By:

Karadakov, Peter B.;
Cooper, David L.

Publication type:

Article

Orbital-free effective embedding potential: Density-matrix functional theory case.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2520, doi. 10.1002/qua.22016

By:

Pernal, Katarzyna;
Wesolowski, Tomasz A.

Publication type:

Article

One-body energy decomposition schemes revisited: Assessment of Mulliken-, Grid-, and conventional energy density analyses.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2464, doi. 10.1002/qua.22017

By:

Kikuchi, Yasuaki;
Imamura, Yutaka;
Nakai, Hiromi

Publication type:

Article

Delocalization in valence bond—Hyperconjugation.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2426, doi. 10.1002/qua.22018

By:

Havenith, R. W. A.;
van Lenthe, J. H.

Publication type:

Article

Study of the discontinuity of the exchange-correlation potential in an exactly soluble case.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2410, doi. 10.1002/qua.22021

By:

Gori‐Giorgi, Paola;
Savin, Andreas

Publication type:

Article

Theoretical and applicative properties of the correlation and G-particle-hole matrices.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2622, doi. 10.1002/qua.22042

By:

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

Publication type:

Article

Quantitative assessment of the effect of basis set superposition error on the electron density of molecular complexes by means of quantum molecular similarity measures.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2572, doi. 10.1002/qua.22039

By:

Salvador, Pedro;
Fradera, Xavier;
Duran, Miquel

Publication type:

Article

The electronically excited states of RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine): Vertical excitations.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2348, doi. 10.1002/qua.22043

By:

Borges, Itamar;
Aquino, Adélia J. A.;
Barbatti, Mario;
Lischka, Hans

Publication type:

Article

Anatomy of bond formation: Insights from the analysis of domain-averaged Fermi holes in momentum space.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2383, doi. 10.1002/qua.22046

By:

Cooper, David L.;
Ponec, Robert

Publication type:

Article

Inverse problems in quantum chemistry.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2456, doi. 10.1002/qua.22048

By:

Karwowski, Jacek

Publication type:

Article

Multipartitioning Møller–Plesset perturbation theory: Size-extensivity at third order and symmetry conservation.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2554, doi. 10.1002/qua.22059

By:

Rolik, Zoltán;
Szabados, Ágnes

Publication type:

Article

Hydrogen and silyl bridges in group 13 and 14 atom containing molecules.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2526, doi. 10.1002/qua.22089

By:

Petrov, Klára Tarcsay;
Veszprémi, Tamás

Publication type:

Article

Convergence acceleration techniques for non-Hermitian SCF problems.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2564, doi. 10.1002/qua.22103

By:

Salvador, Pedro

Publication type:

Article

Multi-decker sandwich complexes using Be32- and Mg32- dianions.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2373, doi. 10.1002/qua.22124

By:

Chattaraj, P. K.;
Giri, S.

Publication type:

Article

The role of basis set superposition error in water addition reactions to Ln(III) cations.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2474, doi. 10.1002/qua.22139

By:

Kvamme, Brandon;
Wander, Matthew C. F.;
Clark, Aurora E.

Publication type:

Article

Pt(II)-ion hydration: Structural and vibrational characteristics from theory and experiment.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2591, doi. 10.1002/qua.22151

By:

Stirling, András;
Bakó, Imre;
Kocsis, László;
Hajba, László;
Mink, János

Publication type:

Article

π-Electronic communication through mono and multinuclear gold(I) complexes.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2507, doi. 10.1002/qua.22187

By:

Palusiak, Marcin;
Fonseca Guerra, Célia;
Bickelhaupt, F. Matthias

Publication type:

Article

Mechanism of hydrogen activation by frustrated Lewis pairs: A molecular orbital approach.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2416, doi. 10.1002/qua.22203

By:

Hamza, Andrea;
Stirling, András;
András Rokob, Tibor;
Pápai, Imre

Publication type:

Article

Geometrically faithful homeomorphisms between the electron density and the bare nuclear potential.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2542, doi. 10.1002/qua.22215

By:

Popelier, Paul L. A.;
Brémond, Éric A. G.

Publication type:

Article

Electron localization and the second moment of the exchange hole.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2340, doi. 10.1002/qua.22223

By:

Ángyán, J. G.

Publication type:

Article

Interaction of monovalent cations with acetonitrile.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2365, doi. 10.1002/qua.22242

By:

Černušák, Ivan;
Aranyosiová, Monika;
Vollárová, Ol'Ga;
Velič, Dušan;
Kirdajová, Ol'Ga;
Benko, Ján

Publication type:

Article

Istvan Mayer.

Published in:: International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2331, doi. 10.1002/qua.22275
Publication type:: Article