Literature DB >> 9897114

Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators.

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Abstract

Year:  1986        PMID： 9897114     DOI： 10.1103/physreva.33.3742

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


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  67 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

5.  Unusual structure, bonding and properties in a californium borate.

Authors:  Matthew J Polinski; Edward B Garner; Rémi Maurice; Nora Planas; Jared T Stritzinger; T Gannon Parker; Justin N Cross; Thomas D Green; Evgeny V Alekseev; Shelley M Van Cleve; Wulf Depmeier; Laura Gagliardi; Michael Shatruk; Kenneth L Knappenberger; Guokui Liu; S Skanthakumar; Lynda Soderholm; David A Dixon; Thomas E Albrecht-Schmitt
Journal:  Nat Chem       Date:  2014-03-23       Impact factor: 24.427

6.  Ab initio carbon capture in open-site metal-organic frameworks.

Authors:  Allison L Dzubak; Li-Chiang Lin; Jihan Kim; Joseph A Swisher; Roberta Poloni; Sergey N Maximoff; Berend Smit; Laura Gagliardi
Journal:  Nat Chem       Date:  2012-08-19       Impact factor: 24.427

7.  The low-lying electronic states of ReB.

Authors:  Antonio Carlos Borin; João Paulo Gobbo; César Augusto Milani Castro
Journal:  J Mol Model       Date:  2014-06-26       Impact factor: 1.810

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

Authors:  Rommel B Viana; Amanda R Guimarães; Aguinaldo R de Souza; Albérico B F da Silva
Journal:  J Mol Model       Date:  2014-02-08       Impact factor: 1.810

9.  Transition energy and potential energy curves for ionized inner-shell states of CO, O2 and N 2 calculated by several inner-shell multiconfigurational approaches.

Authors:  Carlos E V de Moura; Ricardo R Oliveira; Alexandre B Rocha
Journal:  J Mol Model       Date:  2012-10-16       Impact factor: 1.810

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

Authors:  Michael N Weaver; Yue Yang; Kenneth M Merz
Journal:  J Phys Chem A       Date:  2009-09-17       Impact factor: 2.781
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