Works matching IS 00207608 AND DT 2008 AND VI 108 AND IP 12

Results: 25

Ground state and vertical excitation energies of the diazene isomers with the coupled cluster method.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 12, p. 2108, doi. 10.1002/qua.21718

By:

Szopa, Katarzyna;
Musiał, Monika;
Kucharski, Stanisław A.

Publication type:

Article

Study of energetics of end-on and side-on peroxide coordination in ligated Cu2O2 models with State-Specific Equation of Motion Coupled Cluster Method.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 12, p. 2097, doi. 10.1002/qua.21719

By:

Kong, Liguo;
Nooijen, Marcel

Publication type:

Article

Structure and properties of disiloxane: An ab initio and post-Hartree–Fock study.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 12, p. 2088, doi. 10.1002/qua.21720

By:

Al Derzi, Afaf R.;
Gregušová, Adriana;
Runge, Keith;
Bartlett, Rodney J.

Publication type:

Article

Comparison of second-order orbital-dependent DFT correlation functionals.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 12, p. 2076, doi. 10.1002/qua.21721

By:

Grabowski, Ireneusz

Publication type:

Article

Complete basis set extrapolations of dispersion, exchange, and coupled-clusters contributions to the interaction energy: a helium dimer study.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 12, p. 2053, doi. 10.1002/qua.21722

By:

Jeziorska, Małgorzata;
Cencek, Wojciech;
Patkowski, Konrad;
Jeziorski, Bogumił;
Szalewicz, Krzysztof

Publication type:

Article

A compact spin-free combinatoric open-shell coupled cluster theory applied to single-reference doublets.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 12, p. 2211, doi. 10.1002/qua.21738

By:

Datta, Dipayan;
Mukherjee, Debashis

Publication type:

Article

A numerical procedure for combined many-body-QED calculations.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 12, p. 2272, doi. 10.1002/qua.21748

By:

Lindgren, Ingvar;
Salomonson, Sten;
Hedendahl, Daniel

Publication type:

Article

All-electron all-virtual spinor space relativistic coupled-cluster calculations for molecules of heavy elements using contracted basis set: Prediction of atomization energy of PbH4*.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 12, p. 2299, doi. 10.1002/qua.21756

By:

Malli, Gulzari L.;
Siegert, Martin;
Turner, David P.

Publication type:

Article

Accurate Born–Oppenheimer calculations of the low-lying c3Σ<STACK>g+</STACK> and a3Σ<STACK>u+</STACK> excited states of helium dimer.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 12, p. 2291, doi. 10.1002/qua.21757

By:

Pavanello, Michele;
Cafiero, Mauricio;
Bubin, Sergiy;
Adamowicz, Ludwik

Publication type:

Article

Stability conditions for the coupled cluster equations.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 12, p. 2043, doi. 10.1002/qua.21723

By:

Szakács, Péter;
Surján, Péter R.

Publication type:

Article

Oxidative conversion of C1–C3 alkanes by vanadium oxide catalysts. DFT results and their accuracy.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 12, p. 2223, doi. 10.1002/qua.21737

By:

Rozanska, Xavier;
Sauer, Joachim

Publication type:

Article

Introduction: Professor Karol Jankowski turned 70.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 12, p. 2041, doi. 10.1002/qua.21777

By:

Jeziorski, Bogumit;
Sadlej, Andrzej J.

Publication type:

Article

Coupled-cluster corrected MR-CISD method with noniterative evaluation of connected triples.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 12, p. 2199, doi. 10.1002/qua.21739

By:

Meissner, Leszek

Publication type:

Article

Nondynamical correlation energy in model molecular systems.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 12, p. 2267, doi. 10.1002/qua.21749

By:

Chojnacki, Henryk

Publication type:

Article

Use of Fisher information in quantum chemistry.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 12, p. 2230, doi. 10.1002/qua.21752

By:

Nalewajski, Roman F.

Publication type:

Article

Carbon nanotube superlattices in a magnetic field.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 12, p. 2261, doi. 10.1002/qua.21750

By:

Jaskólski, W.;
Pelc, M.

Publication type:

Article

A separable model of N interacting Particles.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 12, p. 2253, doi. 10.1002/qua.21751

By:

Karwowski, Jacek

Publication type:

Article

Ultra-high accuracy calculations for hydrogen molecule and helium dimer.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 12, p. 2191, doi. 10.1002/qua.21740

By:

Cencek, Wojciech;
Szalewicz, Krzysztof

Publication type:

Article

Noniterative corrections to equation-of-motion coupled-cluster excited state energies based on the reduced method of moments of coupled cluster equations.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 12, p. 2178, doi. 10.1002/qua.21741

By:

Kowalski, Karol;
Marat Valiev

Publication type:

Article

New benchmarks for the second-order correlation energies of Ne and Ar through the finite element MP2 method.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 12, p. 2172, doi. 10.1002/qua.21742

By:

Flores, Jesús R.

Publication type:

Article

On the diffusion coefficients and stability of van der Waals complex Hg... N2.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 12, p. 2150, doi. 10.1002/qua.21744

By:

Ilc̆in, Michal;
Lukeš, Vladimír;
Buc̆inský, Lukáš;
Laurinc, Viliam;
Biskupic̆, Stanislav

Publication type:

Article

Relativistic corrections to the partial wave expansion of two-electron atoms.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 12, p. 2280, doi. 10.1002/qua.21747

By:

Kutzelnigg, Werner

Publication type:

Article

Electron affinity of the O2 molecule: CCSD(T) calculations using the optimized virtual orbitals space approach.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 12, p. 2159, doi. 10.1002/qua.21743

By:

Šulka, Martin;
Pitoňák, Michal;
Neogrády, Pavel;
Urban, Miroslav

Publication type:

Article

Biorthogonal method of moments of coupled-cluster equations: Alternative derivation, further considerations, and application to a model magnetic system.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 12, p. 2128, doi. 10.1002/qua.21745

By:

Piecuch, Piotr;
Gour, Jeffrey R.;
Włoch, Marta

Publication type:

Article

Coupled-cluster approach to spontaneous symmetry breaking in molecules: The linear N3 radical.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 12, p. 2117, doi. 10.1002/qua.21746

By:

Li, Xiangzhu;
Paldus, Josef

Publication type:

Article

Works matching IS 00207608 AND DT 2008 AND VI 108 AND IP 12

Ground state and vertical excitation energies of the diazene isomers with the coupled cluster method.

Study of energetics of end-on and side-on peroxide coordination in ligated Cu<sub>2</sub>O<sub>2</sub> models with State-Specific Equation of Motion Coupled Cluster Method.

Structure and properties of disiloxane: An ab initio and post-Hartree–Fock study.

Comparison of second-order orbital-dependent DFT correlation functionals.

Complete basis set extrapolations of dispersion, exchange, and coupled-clusters contributions to the interaction energy: a helium dimer study.

A compact spin-free combinatoric open-shell coupled cluster theory applied to single-reference doublets.

A numerical procedure for combined many-body-QED calculations.

All-electron all-virtual spinor space relativistic coupled-cluster calculations for molecules of heavy elements using contracted basis set: Prediction of atomization energy of PbH<sub>4</sub>*.

Accurate Born–Oppenheimer calculations of the low-lying c<sup>3</sup>Σ<STACK><sub>g</sub><sup>+</sup></STACK> and a<sup>3</sup>Σ<STACK><sub>u</sub><sup>+</sup></STACK> excited states of helium dimer.

Stability conditions for the coupled cluster equations.

Oxidative conversion of C1–C3 alkanes by vanadium oxide catalysts. DFT results and their accuracy.

Introduction: Professor Karol Jankowski turned 70.

Coupled-cluster corrected MR-CISD method with noniterative evaluation of connected triples.

Nondynamical correlation energy in model molecular systems.

Use of Fisher information in quantum chemistry.

Carbon nanotube superlattices in a magnetic field.

A separable model of N interacting Particles.

Ultra-high accuracy calculations for hydrogen molecule and helium dimer.

Noniterative corrections to equation-of-motion coupled-cluster excited state energies based on the reduced method of moments of coupled cluster equations.

New benchmarks for the second-order correlation energies of Ne and Ar through the finite element MP2 method.

On the diffusion coefficients and stability of van der Waals complex Hg... N<sub>2</sub>.

Relativistic corrections to the partial wave expansion of two-electron atoms.

Electron affinity of the O<sub>2</sub> molecule: CCSD(T) calculations using the optimized virtual orbitals space approach.

Biorthogonal method of moments of coupled-cluster equations: Alternative derivation, further considerations, and application to a model magnetic system.

Coupled-cluster approach to spontaneous symmetry breaking in molecules: The linear N<sub>3</sub> radical.