Journal of Molecular Modeling
Journal Abbreviation: J MOL MODEL
ISSN: 0948-5023
Publisher: Springer Verlag (Germany)
Publications (36)
Quantum chemical investigations of the water exchange mechanism on [Al III(H2O)5(L)]2+ as a function of the donor strength of the anionic L (2014)
Weber I, Hanauer H, Puchta R, van Eldik R
Journal article
Host-guest complexes of calix[4]tubes - Prediction of ion selectivity by quantum chemical calculations VI (2014)
Begel S, Puchta R, van Eldik R
Journal article
Switching the conductance of a molecular junction using a proton transfer reaction (2014)
Hofmeister C, Härtle R, Rubio-Pons O, Brana Coto P, Sobolewski AL, Thoss M
Journal article
Stability and electronic properties of 3D covalent organic frameworks (2013)
Lukose B, Kuc A, Heine T
Journal article
A test of improved force field parameters for urea: molecular-dynamics simulations of urea crystals (2012)
Ozpinar GA, Beierlein F, Peukert W, Zahn D, Clark T
Journal article
Mechanistic investigation of the base-promoted cycloselenoetherification of pent-4-en-1-ol (2011)
Rvovic MD, Divac VM, Puchta R, Bugarčić ZM
Journal article
AM1* parameters for palladium and silver (2011)
Kayi H, Clark T
Journal article
Formation of the Vilsmeier-Haack complex: the performance of different levels of theory (2011)
Ozpinar GA, Kaufmann DE, Clark T
Journal article
Contribution of charged and polar residues for the formation of the E1-E2 heterodimer from Hepatitis C Virus. (2010)
Jusoh SA, Welsch C, Siu SWI, Böckmann R, Helms V
Journal article, Original article
The local electron affinity for non-minimal basis sets (2010)
Clark T
Journal article