Computational Chemistry
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- 2013
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Mark
Analytical Gradients of Hartree-Fock Exchange with Density Fitting Approximations
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- Contribution to journal › Article
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Amino Acid Oxidation of Candida antarctica Lipase B Studied by Molecular Dynamics Simulations and Site-Directed Mutagenesis
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- Contribution to journal › Article
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Perspective: Coulomb fluids-Weak coupling, strong coupling, in between and beyond
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- Contribution to journal › Article
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On the origin of the halo stabilization.
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- Contribution to journal › Article
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Comparison of MM/GBSA calculations based on explicit and implicit solvent simulations.
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- Contribution to journal › Article
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Direct ab initio study on the rate constants of radical C-2(A(3)Pi(u))+C3H8 reaction
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- Contribution to journal › Article
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Large Density-Functional and Basis-Set Effects for the DMSO Reductase Catalyzed Oxo-Transfer Reaction
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- Contribution to journal › Article
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Development of a ReaxFF Reactive Force Field for Titanium Dioxide/Water Systems
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- Contribution to journal › Article
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Accurate reaction energies in proteins obtained by combining QM/MM and large QM calculations
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- Contribution to journal › Article
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Faunus - a flexible framework for Monte Carlo simulation
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- Contribution to journal › Article