Bernd M. Rode

Research interests

Publications

• Structure and Dynamics of Sulfate Ion in Aqueous SolutionAn ab initio QMCF MD Simulation and Large Angle X-ray Scattering Study

  The Journal of Physical Chemistry B · 2007 · 10.1021/jp0702402

• Effect of Metal Ions (Li+, Na+, K+, Mg2+, Ca2+, Ni2+, Cu2+, and Zn2+) and Water Coordination on the Structure of Glycine and Zwitterionic Glycine

  The Journal of Physical Chemistry A · 2006 · 10.1021/jp054119b

• Juliflorine: A potent natural peripheral anionic-site-binding inhibitor of acetylcholinesterase with calcium-channel blocking potential, a leading candidate for Alzheimer’s disease therapy

  Biochemical and Biophysical Research Communications · 2005 · 10.1016/j.bbrc.2005.05.068

• Ab initio quantum mechanical charge field (QMCF) molecular dynamics: a QM/MM – MD procedure for accurate simulations of ions and complexes

  Theoretical Chemistry Accounts · 2005 · 10.1007/s00214-005-0049-1

• Coordination and ligand exchange dynamics of solvated metal ions

  Coordination Chemistry Reviews · 2005 · 10.1016/j.ccr.2005.03.032

• Structure and ultrafast dynamics of liquid water: A quantum mechanics/molecular mechanics molecular dynamics simulations study

  The Journal of Chemical Physics · 2005 · 10.1063/1.1888465

• Structure and dynamics of hydrated ions—new insights through quantum mechanical simulations

  Journal of Molecular Liquids · 2004 · 10.1016/j.molliq.2003.09.016

• “Structure Breaking” Effect of Hydrated Cs+

  The Journal of Physical Chemistry A · 2004 · 10.1021/jp037179v

• Extended ab initio quantum mechanical/molecular mechanical molecular dynamics simulations of hydrated Cu2+

  The Journal of Chemical Physics · 2003 · 10.1063/1.1614224

• Characterization of dynamics and reactivities of solvated ions byab initiosimulations

  Journal of Computational Chemistry · 2003 · 10.1002/jcc.10374

• The hydration structure of the lithium ion

  The Journal of Chemical Physics · 2002 · 10.1063/1.1480875

• Molecular dynamics simulations of Ca2+ in water: Comparison of a classical simulation including three-body corrections and Born–Oppenheimer ab initio and density functional theory quantum mechanical/molecular mechanics simulations

  The Journal of Chemical Physics · 2001 · 10.1063/1.1419057

• Peptides and the origin of life1

  Peptides · 1999 · https://doi.org/10.1016/s0196-9781(99)00062-5

• Born−Oppenheimer ab Initio QM/MM Dynamics Simulations of Na+and K+in Water: From Structure Making to Structure Breaking Effects

  The Journal of Physical Chemistry A · 1998 · 10.1021/jp982270y

• Solvation of Ca2+ in Water Studied by Born−Oppenheimer ab Initio QM/MM Dynamics

  The Journal of Physical Chemistry A · 1997 · 10.1021/jp970963t

• Silica, Alumina, and Clay-Catalyzed Alanine Peptide Bond Formation

  Journal of Molecular Evolution · 1997 · 10.1007/pl00006250

• A QM/MM simulation method applied to the solution of Li+ in liquid ammonia

  Chemical Physics · 1996 · 10.1016/0301-0104(96)00152-8

• Possible Role of Copper and Sodium Chloride in Prebiotic Evolution of Peptides

  Analytical Sciences · 1989 · 10.2116/analsci.5.411

• Molecular dynamics and x-ray investigation of an aqueous calcium chloride solution

  The Journal of Physical Chemistry · 1985 · 10.1021/j100251a007

• Structure of Liquid N,N-Dimethylformamide Studied by Means of X-Ray Diffraction

  Bulletin of the Chemical Society of Japan · 1983 · 10.1246/bcsj.56.3406

• The Structure of Liquid Formamide Studied by Means of X-Ray Diffraction and ab Initio LCGO-MO-SCF Calculations

  Bulletin of the Chemical Society of Japan · 1983 · 10.1246/bcsj.56.2116

Current projects

No projects listed.