Literature DB >> 10062328

Generalized Gradient Approximation Made Simple.

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Abstract

Year:  1996        PMID： 10062328     DOI： 10.1103/PhysRevLett.77.3865

Source DB:  PubMed          Journal:  Phys Rev Lett        ISSN： 0031-9007            Impact factor:   9.161


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  2000 in total

1.  Itinerant ferromagnetism of the Pd-terminated polar surface of PdCoO2.

Authors:  Federico Mazzola; Veronika Sunko; Seunghyun Khim; Helge Rosner; Pallavi Kushwaha; Oliver J Clark; Lewis Bawden; Igor Marković; Timur K Kim; Moritz Hoesch; Andrew P Mackenzie; Phil D C King
Journal:  Proc Natl Acad Sci U S A       Date:  2018-12-04       Impact factor: 11.205

2.  Quantum Monte Carlo computations of phase stability, equations of state, and elasticity of high-pressure silica.

Authors:  K P Driver; R E Cohen; Zhigang Wu; B Militzer; P López Ríos; M D Towler; R J Needs; J W Wilkins
Journal:  Proc Natl Acad Sci U S A       Date:  2010-05-10       Impact factor: 11.205

3.  Understanding the effects of the number of pyrazines and their positions on charge-transport properties in silylethynylated N-heteropentacenes.

Authors:  Shou-Feng Zhang; Xian-Kai Chen; Jian-Xun Fan; Jing-Fu Guo; Ai-Min Ren; Yu-Wei Li
Journal:  J Mol Model       Date:  2014-11-05       Impact factor: 1.810

4.  A comparative theoretical study for the methanol dehydrogenation to CO over Pt3 and PtAu2 clusters.

Authors:  Wenhui Zhong; Yuxia Liu; Dongju Zhang
Journal:  J Mol Model       Date:  2011-12-13       Impact factor: 1.810

5.  Bulk and interfacial aqueous fluoride: an investigation via first principles molecular dynamics.

Authors:  Ming-Hsun Ho; Michael L Klein; I-F William Kuo
Journal:  J Phys Chem A       Date:  2009-03-12       Impact factor: 2.781

6.  Theoretical study of cyclohexane hydroxylation by three possible isomers of [FeIV(O)(R-TPEN)] 2+: does the pentadentate ligand wrapping around the metal center differently lead to the different stability and reactivity?

Authors:  Yi Wang; Yong Wang; Keli Han
Journal:  J Biol Inorg Chem       Date:  2009-01-27       Impact factor: 3.358

7.  Characterization of hydrogen bonding motifs in proteins: hydrogen elimination monitoring by ultraviolet photodissociation mass spectrometry.

Authors:  Lindsay J Morrison; Wenrui Chai; Jake A Rosenberg; Graeme Henkelman; Jennifer S Brodbelt
Journal:  Phys Chem Chem Phys       Date:  2017-08-02       Impact factor: 3.676

8.  Acid-Base Control of Valency within Carboranedithiol Self-Assembled Monolayers: Molecules Do the Can-Can.

Authors:  John C Thomas; Dominic P Goronzy; Andrew C Serino; Harsharn S Auluck; Olivia R Irving; Elisa Jimenez-Izal; Jacqueline M Deirmenjian; Jan Macháček; Philippe Sautet; Anastassia N Alexandrova; Tomáš Baše; Paul S Weiss
Journal:  ACS Nano       Date:  2018-02-14       Impact factor: 15.881

9.  Biologically important conformational features of DNA as interpreted by quantum mechanics and molecular mechanics computations of its simple fragments.

Authors:  V Poltev; V M Anisimov; V Dominguez; E Gonzalez; A Deriabina; D Garcia; F Rivas; N A Polteva
Journal:  J Mol Model       Date:  2018-02-01       Impact factor: 1.810

10.  Brownmillerite-Type Sr2ScGaO5 Oxide Ion Conductor: Local Structure, Phase Transition, and Dynamics.

Authors:  Chloe A Fuller; Quentin Berrod; Bernhard Frick; Mark R Johnson; Stewart J Clark; John S O Evans; Ivana Radosavljevic Evans
Journal:  Chem Mater       Date:  2019-08-06       Impact factor: 9.811
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