Literature DB >> 9985776

Generalized gradient approximation for the exchange-correlation hole of a many-electron system.

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Abstract

Year:  1996        PMID： 9985776     DOI： 10.1103/physrevb.54.16533

Source DB:  PubMed          Journal:  Phys Rev B Condens Matter        ISSN： 0163-1829


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  159 in total

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2.  Direct comparison of solution and gas-phase reactions of the three distonic isomers of the pyridine radical cation with methanol.

Authors:  Fanny Widjaja; Zhicheng Jin; John J Nash; Hilkka I Kenttämaa
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3.  Ab initio study of phenyl benzoate: structure, conformational analysis, dipole moment, IR and Raman vibrational spectra.

Authors:  Roman Wrzalik; Katarzyna Merkel; Antoni Kocot
Journal:  J Mol Model       Date:  2003-07-11       Impact factor: 1.810

4.  A guideline for atomistic design and understanding of ultrahard nanomagnets.

Authors:  Carolin Antoniak; Markus E Gruner; Marina Spasova; Anastasia V Trunova; Florian M Römer; Anne Warland; Bernhard Krumme; Kai Fauth; Shouheng Sun; Peter Entel; Michael Farle; Heiko Wende
Journal:  Nat Commun       Date:  2011-11-08       Impact factor: 14.919

5.  Combined DFT and BS study on the exchange coupling of dinuclear sandwich-type POM: comparison of different functionals and reliability of structure modeling.

Authors:  Bing Yin; GangLin Xue; JianLi Li; Lu Bai; YuanHe Huang; ZhenYi Wen; ZhenYi Jiang
Journal:  J Mol Model       Date:  2012-05       Impact factor: 1.810

6.  A comparative electron correlation treatment in H(2)S-benzene dimer with DFT and wavefunction-based ab initio methods.

Authors:  Yixuan Wang; Beate Paulus
Journal:  Chem Phys Lett       Date:  2007-06-25       Impact factor: 2.328

7.  Structures and formation mechanisms of aquo/hydroxo oligomeric beryllium in aqueous solution: a density functional theory study.

Authors:  Xiaoyan Jin; Rongbao Liao; Hai Wu; Zhengjie Huang; Hong Zhang
Journal:  J Mol Model       Date:  2015-08-14       Impact factor: 1.810

8.  Generalized hybrid-orbital method for combining density functional theory with molecular mechanicals.

Authors:  Jingzhi Pu; Jiali Gao; Donald G Truhlar
Journal:  Chemphyschem       Date:  2005-09-05       Impact factor: 3.102

9.  Density functional study of bare gold clusters: the ten-vertex neutral system.

Authors:  Menyhárt B Sárosi; Petronela M Petrar; R Bruce King
Journal:  J Mol Model       Date:  2013-08-22       Impact factor: 1.810

10.  Modeling the scavenging activity of ellagic acid and its methyl derivatives towards hydroxyl, methoxy, and nitrogen dioxide radicals.

Authors:  Manish Kumar Tiwari; Phool Chand Mishra
Journal:  J Mol Model       Date:  2013-11-08       Impact factor: 1.810
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