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We firstly report on a density functional study of molecular structures and other properties of several molybdenum and tungsten polyoxometalates. These are, respectively, of the Lindqvist, α-Keggin, α-Wells–Dawson, and Preyssler type. A force field for classical molecular dynamics (MD) simulations is derived from quantum chemical data for two α-Keggin tungstates. The second part of this report is...
Accurate quantum determination of the ground state tunneling splitting zero-point energy using the full dimensional potential proposed by Yagi et al. [J. Chem. Phys. 115:10647, 2001] are reported. Two exact quantum dynamics methods are used: the multi-configurational time-dependent Hartree (MCTDH) approach and the diffusion Monte Carlo based projection operator imaginary time spectral evolution (POITSE)...
In recent years, the earlier view of proteins as relatively rigid structures has been replaced by a dynamic model in which the internal motions and resulting conformational changes play an essential role in their function. In this context, molecular dynamics (MD) simulations have become an important computational tool for understanding the physical basis of the structure and function of biological...
We summarize the results of Car-Parrinello molecular dynamics simulations which model the rupture of a covalent bond in a single molecule atomic force microscopy (AFM) experiment. In our simulations we consider various parameters which could influence the rupture process in an experimental environment and predict that the measured rupture force is most likely to correspond to the bond between the...
Quantum chemical studies on the hydrogenation of acrolein by means of a silver catalyst and the sorption of uranyl on kaolinite are presented as examples of computational modeling of surface species and chemical processes at the atomic scale. A plane-wave density functional approach as implemented in the parallel program package VASP was applied on supercell models of these surface systems to determine...
We use density functional theory to investigate two industrially important oxidation reactions on the RuO2(110) catalyst: NH3 to NO and HCl to Cl2. The calculations bring insight to the high reactivity and selectivity on this substrate, and they support the recent experimental results. In the case of NH3 oxidation the desorption of NO is the rate-determining step of the reaction, due to the high adsorption...
Ab initio and density-functional theory (DFT) calculations on the Cu(II)-catalyzed rearrangement of quadricyclane to norbornadiene suggest that reaction proceeds via electron-transfer from the surface/CuSO4 to the hydrocarbon. The mechanisms of direct porphyrin metalation was investigated using density functional theory (DFT) calculations for the gas-phase reactions of the unsubstituted...
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