Hydrocarbon adsorption in an aqueous environment: A computational study of alkyls on Cu(111)
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Organometallic ruthenium(II)-arene (RA) antitumour compounds of the general type [Ru(II)(η6-arene)(X)2(pta)], RA-pta, and [Ru(II)(η6-arene)X(en)], RA-en, (X=leaving group; pta=1,3,5-triaza-7-phosphaadamantane, en=ethylenediamine) have been investigated com ...
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Stochastic models of biological networks properly take the randomness of molecular dynamics in living cells into account. Numerical solution approaches inspired by computational methods from applied probability can efficiently yield accurate results and ha ...
A review discusses the basic concepts of the Car-Parrinello method, some of the recent methodol. extensions, focusing on aspects with potential interest for applications in medicinal chem., and the advantages and limitations of new modeling tools. ...
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The electrostatic continuum solvent model developed by [Fattebert and Gygi J. Comput. Chem. 23, 662 (2002); Int. J. Quantum Chem. 93, 139 (2003)] is combined with a first-principles formulation of the cavitation energy based on a natural quantum-mechanical ...
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Using density functional calculations in the generalized gradient approximation, the energetics of competing atomic processes occuring during the oxidation of silicon are evaluated. Simple molecular systems are used to model the breaking of Si-Si and Si-O ...
