Literature DB >> 9986014

Separable dual-space Gaussian pseudopotentials.

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Abstract

Year:  1996        PMID： 9986014     DOI： 10.1103/physrevb.54.1703

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


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  288 in total

1.  Dissecting the THz spectrum of liquid water from first principles via correlations in time and space.

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Journal:  Proc Natl Acad Sci U S A       Date:  2010-06-21       Impact factor: 11.205

2.  Unraveling the mechanism of selective ion transport in hydrophobic subnanometer channels.

Authors:  Hui Li; Joseph S Francisco; Xiao Cheng Zeng
Journal:  Proc Natl Acad Sci U S A       Date:  2015-08-17       Impact factor: 11.205

3.  On the active site of mononuclear B1 metallo β-lactamases: a computational study.

Authors:  Jacopo Sgrignani; Alessandra Magistrato; Matteo Dal Peraro; Alejandro J Vila; Paolo Carloni; Roberta Pierattelli
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4.  Proton transfer through the water gossamer.

Authors:  Ali Hassanali; Federico Giberti; Jérôme Cuny; Thomas D Kühne; Michele Parrinello
Journal:  Proc Natl Acad Sci U S A       Date:  2013-07-18       Impact factor: 11.205

5.  Nuclear quantum effects and hydrogen bond fluctuations in water.

Authors:  Michele Ceriotti; Jérôme Cuny; Michele Parrinello; David E Manolopoulos
Journal:  Proc Natl Acad Sci U S A       Date:  2013-09-06       Impact factor: 11.205

6.  Force field parametrization of hydrogenoxalate and oxalate anions with scaled charges.

Authors:  Ondřej Kroutil; Milan Předota; Martin Kabeláč
Journal:  J Mol Model       Date:  2017-10-28       Impact factor: 1.810

7.  DNA as UV light-harvesting antenna.

Authors:  Ivan L Volkov; Zakhar V Reveguk; Pavel Yu Serdobintsev; Ruslan R Ramazanov; Alexei I Kononov
Journal:  Nucleic Acids Res       Date:  2018-04-20       Impact factor: 16.971

8.  Hydration and vibrational dynamics of betaine (N,N,N-trimethylglycine).

Authors:  Tanping Li; Yaowen Cui; John Mathaga; Revati Kumar; Daniel G Kuroda
Journal:  J Chem Phys       Date:  2015-06-07       Impact factor: 3.488

9.  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

10.  Proton affinity of the histidine-tryptophan cluster motif from the influenza A virus from ab initio molecular dynamics.

Authors:  Arindam Bankura; Michael L Klein; Vincenzo Carnevale
Journal:  Chem Phys       Date:  2013-08-30       Impact factor: 2.348
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