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Literature DB >> 9896123

Applicability of the no-pair equation with free-particle projection operators to atomic and molecular structure calculations.

Abstract

Year: 1985 PMID： 9896123 DOI： 10.1103/physreva.32.756

Source DB: PubMed Journal: Phys Rev A Gen Phys ISSN： 0556-2791

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27 in total

1. XZP + 1d and XZP + 1d-DKH basis sets for second-row elements: application to CCSD(T) zero-point vibrational energy and atomization energy calculations.

Authors: Cesar T Campos; Francisco E Jorge; Júlia M A Alves
Journal: J Mol Model Date: 2012-04-15 Impact factor: 1.810

2. Quantum chemical modeling of perovskite: An investigation of piezoelectricity in ferrite of yttrium.

Authors: Fábio Augusto M de Lira; Márcio de Souza Farias; Antonio Florêncio de Figueiredo; Fábio dos Santos Gil; Marcos Antonio B dos Santos; Bruno Veiga Malheiros; João Elias V Ferreira; José Ciríaco Pinheiro; Oswaldo Treu-Filho; Rogério Toshiaki Kondo
Journal: J Mol Model Date: 2010-10-16 Impact factor: 1.810

3. Density functional localized orbital corrections for transition metals.

Authors: David Rinaldo; Li Tian; Jeremy N Harvey; Richard A Friesner
Journal: J Chem Phys Date: 2008-10-28 Impact factor: 3.488

4. Small copper-doped silicon clusters CuSin (n = 4-10) and their anions: structures, thermochemistry, and electron affinities.

Authors: Lin Lin; Jucai Yang
Journal: J Mol Model Date: 2015-05-24 Impact factor: 1.810

10. Density-functional study of the structures and properties of holmium-doped silicon clusters HoSi _n (n = 3-9) and their anions.

Authors: Liyuan Hou; Jucai Yang; Yuming Liu
Journal: J Mol Model Date: 2017-03-13 Impact factor: 1.810

Applicability of the no-pair equation with free-particle projection operators to atomic and molecular structure calculations.

1. XZP + 1d and XZP + 1d-DKH basis sets for second-row elements: application to CCSD(T) zero-point vibrational energy and atomization energy calculations.

2. Quantum chemical modeling of perovskite: An investigation of piezoelectricity in ferrite of yttrium.

3. Density functional localized orbital corrections for transition metals.

4. Small copper-doped silicon clusters CuSin (n = 4-10) and their anions: structures, thermochemistry, and electron affinities.

5. Molecular properties of the PCO radical: heat of formation and the isomerization pathways.

6. Selective Oxidation of Exogenous Substrates by a Bis-Cu(III) Bis-Oxide Complex: Mechanism and Scope.

7. Simulation of X-ray absorption spectra with orthogonality constrained density functional theory.

8. Assessment of the CCSD and CCSD(T) Coupled-Cluster Methods in Calculating Heats of Formation for Cu Complexes.

9. Assessment of the CCSD and CCSD(T) coupled-cluster methods in calculating heats of formation for Zn complexes.

10. Density-functional study of the structures and properties of holmium-doped silicon clusters HoSi _n (n = 3-9) and their anions.