Christoph Kölmel

Simulations Plus (United States) — United States

Physics and Astronomy · Physical Sciences

10h-index9.5kcitations16works0.02yr avg
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Research Topics

Advanced Chemical Physics Studies(6), Zeolite Catalysis and Synthesis(4), Catalysis and Oxidation Reactions(3), Machine Learning in Materials Science(3), Inorganic Fluorides and Related Compounds(3)

Publications16 total

Ab Initio Embedded Cluster Study of <i>F </i>and <i>M</i> Centers in LiF
The Journal of Physical Chemistry B·2001· 13 cited
Identification, display, and use of symmetry elements in atomic and electronic structure models
Journal of Molecular Graphics and Modelling·1999· 4 cited
ChemInform Abstract: Heterogeneous Catalysis Looking Forward with Molecular Simulation
ChemInform·1999
Heterogeneous catalysis: looking forward with molecular simulation
Catalysis Today·1999· 25 cited
Accelerated approach to non-framework cation placement in crystalline materials
Faraday Discussions·1997· 17 cited
Incorporation of solvent effects into density functional calculations of molecular energies and geometries
The Journal of Chemical Physics·1995· 848 cited
Visualization of Shapes of Molecular Anions
Zeitschrift für Naturforschung A·1993· 5 citedOpen Access
PROTON TRANSFER FROM ACIDIC SITES TO WATER, METHANOL AND AMMONIA. A COMPARATIVE AB INITIO STUDY
Elsevier eBooks·1993· 3 cited
An Overview of Recent Scientific Progress in the Catalysis and Sorption Project
Elsevier eBooks·1993· 1 cited
Ab initio study of structure, stability and ionization potentials of the anions PF−6 and P2F−11
Chemical Physics Letters·1990· 40 cited
Nonempirical direct SCF calculations on sodalite and double six-ring models of SiO2 and AlPO4 minerals: H24Si24O60, H12Si12O30, H12Al6P6O30
Chemical Physics Letters·1989· 28 cited
Brønsted sites in zeolitic catalysts. An ab initio study of local geometries and of the barrier for proton jumps between neighbouring sites
Chemical Physics Letters·1989· 63 cited
Electronic structure calculations on workstation computers: The program system turbomole
Chemical Physics Letters·1989· 8.4k cited
MD simulations of liquid CCl<sub>4</sub> with a new pair potential
Molecular Physics·1989· 9 cited
The boranes B3H7 and B6H14. A theoretical investigation
Chemical Physics Letters·1988· 17 cited
Octupole Moments of CH<sub>4</sub>, CF<sub>4</sub>, CCl<sub>4</sub> and SiH<sub>4</sub>
Zeitschrift für Physikalische Chemie·1987· 12 cited

Frequent Co-authors

Reinhart Ahlrichs(9), C. M. Freeman(5), Alan M. Gorman(5), Joachim Sauer(4), S. M. Levine(4), Michael Bär(3), Jan Andzelm(3), Jörg‐Rüdiger Hill(3), J. M. Newsam(3), Marco Häser(2), Hans W. Horn(2), Aileen E. Alvarado-Swaisgood(2), Frank U. Axe(2), Michael W. Doyle(2), George Fitzgerald(2), M.A. van Daelen(2), Andreas Klamt(1), Gottfried J. Palm(1), Alexander I. Boldyrev(1), Paul Saxe(1)