Literature DB >> 9975153

Acceleration schemes for ab initio molecular-dynamics simulations and electronic-structure calculations.

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Abstract

Year:  1994        PMID: 9975153     DOI: 10.1103/physrevb.50.10561

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


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  6 in total

1.  Inflationary dynamics for matrix eigenvalue problems.

Authors:  Eric J Heller; Lev Kaplan; Frank Pollmann
Journal:  Proc Natl Acad Sci U S A       Date:  2008-05-29       Impact factor: 11.205

2.  A theoretical study of aqueous solvation of K comparing ab initio, polarizable, and fixed-charge models.

Authors:  Troy W Whitfield; Sameer Varma; Edward Harder; Guillaume Lamoureux; Susan B Rempe; Benoît Roux
Journal:  J Chem Theory Comput       Date:  2007       Impact factor: 6.006

3.  A combined experimental and theoretical study of ion solvation in liquid N-methylacetamide.

Authors:  Haibo Yu; Christopher L Mazzanti; Troy W Whitfield; Roger E Koeppe; Olaf S Andersen; Benoît Roux
Journal:  J Am Chem Soc       Date:  2010-08-11       Impact factor: 15.419

4.  Understanding the dielectric properties of liquid amides from a polarizable force field.

Authors:  Edward Harder; Victor M Anisimov; Troy Whitfield; Alexander D MacKerell; Benoît Roux
Journal:  J Phys Chem B       Date:  2008-02-27       Impact factor: 2.991

5.  Ab initio theory and modeling of water.

Authors:  Mohan Chen; Hsin-Yu Ko; Richard C Remsing; Marcos F Calegari Andrade; Biswajit Santra; Zhaoru Sun; Annabella Selloni; Roberto Car; Michael L Klein; John P Perdew; Xifan Wu
Journal:  Proc Natl Acad Sci U S A       Date:  2017-09-25       Impact factor: 11.205

6.  Electronic structure, optoelectronic properties and enhanced photocatalytic response of GaN-GeC van der Waals heterostructures: a first principles study.

Authors:  Pham T Huong; M Idrees; B Amin; Nguyen N Hieu; Huynh V Phuc; Le T Hoa; Chuong V Nguyen
Journal:  RSC Adv       Date:  2020-06-24       Impact factor: 4.036

  6 in total

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