Literature DB >> 9996554

Efficient pseudopotentials for plane-wave calculations. II. Operators for fast iterative diagonalization.

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Abstract

Year:  1991        PMID: 9996554     DOI: 10.1103/physrevb.43.8861

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


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  26 in total

1.  Understanding band gaps of solids in generalized Kohn-Sham theory.

Authors:  John P Perdew; Weitao Yang; Kieron Burke; Zenghui Yang; Eberhard K U Gross; Matthias Scheffler; Gustavo E Scuseria; Thomas M Henderson; Igor Ying Zhang; Adrienn Ruzsinszky; Haowei Peng; Jianwei Sun; Egor Trushin; Andreas Görling
Journal:  Proc Natl Acad Sci U S A       Date:  2017-03-06       Impact factor: 11.205

2.  The protonation state of the Glu-71/Asp-80 residues in the KcsA potassium channel: a first-principles QM/MM molecular dynamics study.

Authors:  Denis Bucher; Leonardo Guidoni; Ursula Rothlisberger
Journal:  Biophys J       Date:  2007-05-25       Impact factor: 4.033

3.  Proton shuttles and phosphatase activity in soluble epoxide hydrolase.

Authors:  Marco De Vivo; Bernd Ensing; Matteo Dal Peraro; German A Gomez; David W Christianson; Michael L Klein
Journal:  J Am Chem Soc       Date:  2007-01-17       Impact factor: 15.419

4.  Hydrogen-bearing iron peroxide and the origin of ultralow-velocity zones.

Authors:  Jin Liu; Qingyang Hu; Duck Young Kim; Zhongqing Wu; Wenzhong Wang; Yuming Xiao; Paul Chow; Yue Meng; Vitali B Prakapenka; Ho-Kwang Mao; Wendy L Mao
Journal:  Nature       Date:  2017-11-22       Impact factor: 49.962

5.  Catalytic Mechanism of Non-Target DNA Cleavage in CRISPR-Cas9 Revealed by Ab Initio Molecular Dynamics.

Authors:  Lorenzo Casalino; Łukasz Nierzwicki; Martin Jinek; Giulia Palermo
Journal:  ACS Catal       Date:  2020-11-10       Impact factor: 13.084

6.  Phosphodiester cleavage in ribonuclease H occurs via an associative two-metal-aided catalytic mechanism.

Authors:  Marco De Vivo; Matteo Dal Peraro; Michael L Klein
Journal:  J Am Chem Soc       Date:  2008-07-29       Impact factor: 15.419

7.  Computational, structural, and kinetic evidence that Vibrio vulnificus FrsA is not a cofactor-independent pyruvate decarboxylase.

Authors:  Whitney F Kellett; Elizabeth Brunk; Bijoy J Desai; Alexander A Fedorov; Steven C Almo; John A Gerlt; Ursula Rothlisberger; Nigel G J Richards
Journal:  Biochemistry       Date:  2013-03-05       Impact factor: 3.162

8.  Large modulation of carrier transport by grain-boundary molecular packing and microstructure in organic thin films.

Authors:  Jonathan Rivnay; Leslie H Jimison; John E Northrup; Michael F Toney; Rodrigo Noriega; Shaofeng Lu; Tobin J Marks; Antonio Facchetti; Alberto Salleo
Journal:  Nat Mater       Date:  2009-11-08       Impact factor: 43.841

9.  Role of charge transfer in the structure and dynamics of the hydrated proton.

Authors:  Jessica M J Swanson; Jack Simons
Journal:  J Phys Chem B       Date:  2009-04-16       Impact factor: 2.991

10.  Optimizing the thermoelectric performance of zigzag and chiral carbon nanotubes.

Authors:  Xiaojian Tan; Huijun Liu; Yanwei Wen; Hongyan Lv; Lu Pan; Jing Shi; Xinfeng Tang
Journal:  Nanoscale Res Lett       Date:  2012-02-11       Impact factor: 4.703

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