Hot Spot Chemical Simulations

Hot Spot Chemical Simulations

Bernd-Michael Rode (ORCID: )

Wissenschaftsdisziplinen

Chemie (100%)

Keywords

    Molecular Dynamics Monte Carlo Simulations Many-body effects Electrolyte Solutions Theory of Liquids, Electrolyte Solution, Many-body effects, Molecular Dynamics, Monte Carlo Simulati, Theory of Liquids

Forschungsstätte(n)
Nationale Projektbeteiligte

Research Output

  • 525 Zitationen
  • 8 Publikationen
Publikationen
  • 2000
    Titel A Born-Oppenheimer Ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation on Preferential Solvation of Na+ in Aqueous Ammonia Solution
    DOI 10.1021/jp003395h
    Typ Journal Article
    Autor Tongraar A
    Journal The Journal of Physical Chemistry A
    Seiten 506-510
  • 1999
    Titel Long range order and hydrogen bonding in liquid methanol: A Monte Carlo simulation
    DOI 10.1016/s0301-0104(98)00406-6
    Typ Journal Article
    Autor Shilov I
    Journal Chemical Physics
    Seiten 75-82
  • 1999
    Titel Preferential Solvation of Li+ in 18.45 Aqueous Ammonia: A Born-Oppenheimer ab Initio Quantum Mechanics/Molecular Mechanics MD Simulation
    DOI 10.1021/jp991580t
    Typ Journal Article
    Autor Tongraar A
    Journal The Journal of Physical Chemistry A
    Seiten 8524-8527
  • 1999
    Titel Cu+ in Liquid Ammonia and in Water: Intermolecular Potential Function and Monte Carlo Simulation
    DOI 10.1021/jp992410j
    Typ Journal Article
    Autor Pranowo H
    Journal The Journal of Physical Chemistry A
    Seiten 11115-11120
  • 1999
    Titel Investigation of Cu2+ Hydration and the Jahn-Teller Effect in Solution by QM/MM Monte Carlo Simulations
    DOI 10.1021/jp992015t
    Typ Journal Article
    Autor Marini G
    Journal The Journal of Physical Chemistry A
    Seiten 11387-11393
  • 1999
    Titel Solvation of Cu2+ in Liquid Ammonia: Monte Carlo Simulation Including Three-Body Corrections
    DOI 10.1021/jp990264b
    Typ Journal Article
    Autor Pranowo H
    Journal The Journal of Physical Chemistry A
    Seiten 4298-4302
  • 1998
    Titel Born-Oppenheimer ab Initio QM/MM Dynamics Simulations of Na+ and K+ in Water: From Structure Making to Structure Breaking Effects
    DOI 10.1021/jp982270y
    Typ Journal Article
    Autor Tongraar A
    Journal The Journal of Physical Chemistry A
    Seiten 10340-10347
  • 1998
    Titel The hydration shell structure of Li+ investigated by Born–Oppenheimer ab initio QM/MM dynamics
    DOI 10.1016/s0009-2614(98)00064-5
    Typ Journal Article
    Autor Tongraar A
    Journal Chemical Physics Letters
    Seiten 56-64