Car-Parrinello Molecular Dynamics for Catalysis

Car-Parrinello Molecular Dynamics for Catalysis

Karlheinz Schwarz (ORCID: )

Disciplines

Chemistry (80%); Chemical Process Engineering (20%)

Keywords

    Molekulardynamik Car-Parrinello Methode Dichtefunktionaltheorie, Car-Parrinello Metho, Dichtefunktionaltheo, Molekulardynamik

Research institution(s)

Research Output

  • 60 Citations
  • 2 Publications
Publications
  • 1999
    Title First-principles molecular dynamics study of small molecules in zeolites
    DOI 10.1016/s0920-5861(98)00484-2
    Type Journal Article
    Author Schwarz K
    Journal Catalysis Today
    Pages 501-509
  • 1997
    Title Ab initio molecular dynamics calculations to study catalysis
    DOI 10.1002/(sici)1097-461x(1997)61:3<369::aid-qua2>3.
    Type Journal Article
    Author Schwarz K
    Journal International Journal of Quantum Chemistry
    Pages 369-380