Computational Chemistry
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- 2012
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Mark
Comparison of end-point continuum-solvation methods for the calculation of protein-ligand binding free energies.
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- Contribution to journal › Article
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Excited state potential energy surfaces of bistridentate Ru-II complexes - A TD-DFT study
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- Contribution to journal › Article
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Quantum-mechanical studies of reactions performed by cytochrome P450 enzymes
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- Contribution to journal › Scientific review
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The binatural orbitals of electronic transitions
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- Contribution to journal › Article
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Can the protonation state of histidine residues be determined from molecular dynamics simulations?
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- Contribution to journal › Article
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Mechanism Insights of Ethane C-H Bond Activations by Bare [Fe-III=O](+): Explicit Electronic Structure Analysis
2012) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 116(5). p.1475-1485(
- Contribution to journal › Article
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Om svensk rødfarve -- historien og jernkemien bag de røde huse
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- Contribution to specialist publication or newspaper › Specialist publication article
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A semiempirical approach to ligand-binding affinities: Dependence on the Hamiltonian and corrections.
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- Contribution to journal › Article
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Monte Carlo simulations of a clay inspired model suspension: the role of rim charge
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- Contribution to journal › Article
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Anisotropic Interactions in Protein Mixtures,: Self Assembly and Phase Behavior in Aqueous Solution
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- Contribution to journal › Article