C. Kölmel

发表

ELECTRONIC STRUCTURE CALCULATIONS ON WORKSTATION COMPUTERS: THE PROGRAM SYSTEM TURBOMOLE

Hans W. Horn, Marco Häser, R. Ahlrichs, 1989 .

MD simulations of liquid CCl4 with a new pair potential

R. Ahlrichs, C. Kölmel, Bertram Karch, 1989 .

Incorporation of solvent effects into density functional calculations of molecular energies and geometries

Andreas Klamt, Jan W. Andzelm, A. Klamt, 1995 .

Combining ab initio techniques with analytical potential functions for structure predictions of large systems: Method and application to crystalline silica polymorphs

C. Kölmel, J. Sauer, Uwe Eichler, 1997 .

Octupole Moments of CH4, CF4, CCl4 and SiH4

R. Ahlrichs, C. Kölmel, S. Brode, 1987 .

An ab initio investigation of copper complexes with supershort copper-copper distances

R. Ahlrichs, C. Kölmel, 1990 .

Heterogeneous catalysis: looking forward with molecular simulation

John M. Newsam, Martin W. Doyle, Paul Saxe, 1999 .

Brønsted sites in zeolitic catalysts. An ab initio study of local geometries and of the barrier for proton jumps between neighbouring sites

R. Ahlrichs, C. Kölmel, J. Sauer, 1989 .

Accelerated approach to non-framework cation placement in crystalline materials

C. Kölmel, C. Freeman, C. Newsam, 1997 .

PROTON TRANSFER FROM ACIDIC SITES TO WATER, METHANOL AND AMMONIA. A COMPARATIVE AB INITIO STUDY

R. Ahlrichs, C. Kölmel, J. Sauer, 1993 .

Identification, display, and use of symmetry elements in atomic and electronic structure models.

C. Kölmel, C. Freeman, J. Newsam, 1999, Journal of molecular graphics & modelling.

Nonempirical direct SCF calculations on sodalite and double six-ring models of SiO2 and AlPO4 minerals: H24Si24O60, H12Si12O30, H12Al6P6O30

Marco Häser, R. Ahlrichs, M. Bär, 1989 .

Anab initio investigation of structure and inversion barrier of triisopropylamine and related amines and phosphines

C. Ochsenfeld, R. Ahlrichs, C. Kölmel, 1992 .

Combining ab initio techniques with analytical potential functions for structure predictions of large systems: Method and application to crystalline silica polymorphs

Uwe Eichler, Joachim Sauer, Christoph M. Kölmel, 1997, J. Comput. Chem..

The boranes B3H7 and B6H14• a theoretical investigation

Hans W. Horn, R. Ahlrichs, C. Kölmel, 1988 .

An overview of recent scientific progress in the Catalysis and Sorption project

Y. S. Li, R. J. Lindsay, M. Deem, 1993 .

Ab initio study of structure, stability and ionization potentials of the anions PF−6 and P2F−11

R. Ahlrichs, M. Bär, C. Kölmel, 1990 .