Concepedia

Bernd Kallies

BK

9

Publications

422

Citations

9

H-Index

1995

Active since

Affiliations

University of Potsdam(Current)

Zuse Institute Berlin

Friedrich-Alexander-Universität Erlangen-Nürnberg

Bernd Kallies is an author at University of Potsdam specializing in chemistry, computational chemistry, and engineering.

Top concepts

ChemistryEngineeringComputational ChemistryNatural SciencesBiophysicsOrganic ChemistryQuantum ChemistryPhysical ChemistryChemical EngineeringPhysics

Publications per year

1995–2007

9

Publications

9

p<i>K</i><sub>a</sub> Values of Amines in Water from Quantum Mechanical Calculations Using a Polarized Dielectric Continuum Representation of the Solvent

Bernd Kallies, Rolf Mitzner · The Journal of Physical Chemistry B · 1997 · 130 citations

Quantum Mechanical Calculations, Engineering, Solvent Effects +13

Models of Water-Assisted Hydrolyses of Methyl Formate, Formamide, and Urea from Combined DFT-SCRF Calculations

Bernd Kallies, Rolf Mitzner · Journal of Molecular Modeling · 1998 · 77 citations

Chemical Engineering, Engineering, Physicochemical Analysis +8

Electronic Structure of 3d [M(H<sub>2</sub>O)<sub>6</sub>]<sup>3+</sup> Ions from Sc<sup>III</sup> to Fe<sup>III</sup>: A Quantum Mechanical Study Based on DFT Computations and Natural Bond Orbital Analyses

Bernd Kallies, Roland Meier · Inorganic Chemistry · 2001 · 61 citations

Coupling of solvent and solute dynamics—molecular dynamics simulations of aqueous urea solutions with different intramolecular potentials

Bernd Kallies · Physical Chemistry Chemical Physics · 2001 · 52 citations

Engineering, Computational Chemistry, Chemistry +19

The Ability of the Semiempirical PM3 Method to Model Proton Transfer Reactions in Symmetric Hydrogen Bonded Systems

Bernd Kallies, Rolf Mitzner · Journal of Molecular Modeling · 1995 · 29 citations

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