Journal of Molecular Modeling
Journal Abbreviation: J MOL MODEL
ISSN: 0948-5023
Publisher: Springer Verlag (Germany)
Publications (33)
Editorial 2003 (2003)
Clark T
Journal article
A QSPR-approach to the estimation of the pK(HB) of six-membered nitrogen-heterocycles using quantum mechanically derived descriptors (2002)
Hennemann M, Clark T
Journal article
Molecular dynamics of a Schiff base tetramacrocycle studied by NMR and MD simulations. (2000)
Grohmann A, Lanig H, Bauer W, Schmidt S, Heinemann FW
Journal article, Original article
sigma*-aromaticity in three-membered rings (2000)
Göller AH, Clark T
Journal article
Exploring {2}-metallacryptands and {2}-metallacryptates with quantum chemical methods - When (not only) computer chemists' dreams come true (2000)
Puchta R, van Eikema Hommes N, Seitz V, Saalfrank R
Journal article
A semiempirical QM/MM implementation and its application to the absorption of organic molecules in zeolites (1999)
Clark T, Alex A, Beck B, Gedeck P, Lanig H
Journal article
The important role of active site water in the catalytic mechanism of human carbonic anhydrase II - A semiempirical MO approach to the hydration of CO2 (1998)
Hartmann M, Merz KM, van Eldik R, Clark T
Journal article
Prediction of the n-octanol/water partition coefficient, logP, using a combination of semiempirical MO-calculations and a neural network (1997)
Breindl A, Beck B, Clark T, Glen R
Journal article
Chemistry of Convex versus Concave Carbon: The Reactive Exterior and the Inert Interior of C60 (1997)
Mauser H, van Eikema Hommes N, Hirsch A, Clark T
Journal article
Investigation of the uncatalyzed hydration of CO2 and first approximations to the active site of carbonic anhydrase - A combined Ab initio and DFT study (1996)
Hartmann M, Clark T, van Eldik R
Journal article