Journal of Molecular Modeling

Journal Abbreviation: J MOL MODEL
ISSN: 0948-5023
Publisher: Springer Verlag (Germany)

Publications (36)

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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
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