Hot Spot Chemical Simulations

Hot Spot Chemical Simulations

Bernd-Michael Rode (ORCID: )

Disciplines

Chemistry (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

Research institution(s)
Project participants

Research Output

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