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- 2020
-
Mark
Dalton Project : A Python platform for molecular- and electronic-structure simulations of complex systems
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- Contribution to journal › Article
- 2017
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Mark
Relativistic Polarizable Embedding
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- Contribution to journal › Article
- 2015
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Mark
Multiscale Modeling of the Active Site of [Fe] Hydrogenase: The H-2 Binding Site in Open and Closed Protein Conformations
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- Contribution to journal › Article
- 2014
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Mark
Theoretical Fe-57 Mossbauer spectroscopy: isomer shifts of [Fe]- hydrogenase intermediates
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- Contribution to journal › Article
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Mark
Computational assignment of redox states to Coulomb blockade diamonds
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- Contribution to journal › Article
- 2011
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Mark
Conformational Dependence of Isotropic Polarizabilities
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- Contribution to journal › Article
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Mark
Unraveling the similarity of the photoabsorption of deprotonated p-coumaric acid in the gas phase and within the photoactive yellow protein
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- Contribution to journal › Article
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Mark
Accurate Predictions of Nonpolar Solvation Free Energies Require Explicit Consideration of Binding-Site Hydration
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- Contribution to journal › Article
- 2010
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Mark
Ligand affinities estimated by quantum chemical calculations
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- Contribution to journal › Article
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Mark
Estimates of ligand-binding affinities supported by quantum mechanical methods.
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- Contribution to journal › Article
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Mark
Nonpolar Solvation Free Energies of Protein-Ligand Complexes
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- Contribution to journal › Article
- 2009
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Mark
An improved method to predict the entropy term with the MM/PBSA approach.
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- Contribution to journal › Article
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Mark
How accurate are continuum solvation models for drug-like molecules?
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- Contribution to journal › Article
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Mark
On the importance of vibrational contributions to small-angle optical rotation: Fluoro-oxirane in gas phase and solution.
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- Contribution to journal › Article
- 2008
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Mark
Solvent effects on zero-point vibrational corrections to optical rotations and nuclear magnetic resonance shielding constants
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- Contribution to journal › Article
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Mark
Vibrational Contributions to Indirect Spin-Spin Coupling Constants Calculated via Variational Anharmonic Approaches.
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- Contribution to journal › Article
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Mark
A virtual vibrational self-consistent-field method for efficient calculation of molecular vibrational partition functions and thermal effects on molecular properties.
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- Contribution to journal › Article
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Mark
Solvent effects on the nitrogen NMR shielding and nuclear quadrupole coupling constants in 1-methyltriazoles
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- Contribution to journal › Article
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Mark
On the accuracy of density functional theory to predict shifts in nuclear magnetic resonance shielding constants due to hydrogen bonding
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- Contribution to journal › Article
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Mark
Transition-state docking of flunitrazepam and progesterone in cytochrome P450
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- Contribution to journal › Article