Literature DB >> 9997467

Efficient pseudopotentials for plane-wave calculations.

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Abstract

Year:  1991        PMID： 9997467     DOI： 10.1103/physrevb.43.1993

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


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  368 in total

1.  Influence of the heme pocket conformation on the structure and vibrations of the Fe-CO bond in myoglobin: a QM/MM density functional study.

Authors:  C Rovira; B Schulze; M Eichinger; J D Evanseck; M Parrinello
Journal:  Biophys J       Date:  2001-07       Impact factor: 4.033

2.  Interaction between an icosahedron Li(13) cluster and a graphene layer doped with a hydrogen atom.

Authors:  Eduardo Rangel; Gerardo Vázquez; Fernando Magaña; Enrique Sansores
Journal:  J Mol Model       Date:  2012-07-03       Impact factor: 1.810

3.  First principles study of periodic size dependent band gap variation of Cu doped ZnO single-wall nanotube.

Authors:  Dong Mei Song; Tong Hui Wang; Jian Chen Li
Journal:  J Mol Model       Date:  2012-07-03       Impact factor: 1.810

4.  Coordination numbers of K(+) and Na(+) Ions inside the selectivity filter of the KcsA potassium channel: insights from first principles molecular dynamics.

Authors:  Denis Bucher; Leonardo Guidoni; Paolo Carloni; Ursula Rothlisberger
Journal:  Biophys J       Date:  2010-05-19       Impact factor: 4.033

5.  Proton transfer dynamics in the propionic acid dimer from path integral molecular dynamics calculations.

Authors:  Piotr Durlak; Zdzisław Latajka
Journal:  J Mol Model       Date:  2011-01-07       Impact factor: 1.810

6.  Silane plus molecular hydrogen as a possible pathway to metallic hydrogen.

Authors:  Yansun Yao; Dennis D Klug
Journal:  Proc Natl Acad Sci U S A       Date:  2010-11-15       Impact factor: 11.205

7.  First-principles vdW-DF study on the enhanced hydrogen storage capacity of Pt-adsorbed graphene.

Authors:  Azadeh Khosravi; Abdolhosein Fereidoon; Morteza Ghorbanzadeh Ahangari; Masoud Darvish Ganji; Seyede Negar Emami
Journal:  J Mol Model       Date:  2014-04-29       Impact factor: 1.810

8.  Modulation of the NO trans effect in heme proteins: implications for the activation of soluble guanylate cyclase.

Authors:  Marcelo A Martí; Damián A Scherlis; Fabio A Doctorovich; Pablo Ordejón; Darío A Estrin
Journal:  J Biol Inorg Chem       Date:  2003-03-18       Impact factor: 3.358

9.  First-principles study of ammonium ions and their hydration in montmorillonites.

Authors:  Jing Shi; Houbin Liu; Yingfeng Meng; Zhaoyang Lou; Qun Zeng; Mingli Yang
Journal:  J Mol Model       Date:  2013-01-17       Impact factor: 1.810

10.  Mesoporous Iron(III)-Doped Hydroxyapatite Nanopowders Obtained via Iron Oxalate.

Authors:  Margarita A Goldberg; Marat R Gafurov; Fadis F Murzakhanov; Alexander S Fomin; Olga S Antonova; Dinara R Khairutdinova; Andrew V Pyataev; Olga N Makshakova; Anatoliy A Konovalov; Alexander V Leonov; Suraya A Akhmedova; Irina K Sviridova; Natalia S Sergeeva; Sergey M Barinov; Vladimir S Komlev
Journal:  Nanomaterials (Basel)       Date:  2021-03-22       Impact factor: 5.076
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