Computational Chemistry
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- 2015
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Mark
Dimerization of Terminal Domains in Spiders Silk Proteins Is Controlled by Electrostatic Anisotropy and Modulated by Hydrophobic Patches
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- Contribution to journal › Article
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Mark
Classical Density Functional Theory of Ionic Solutions
2015) p.17-38(
- Chapter in Book/Report/Conference proceeding › Book chapter
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Mark
Assessment of Computational Methods for Ligand Binding
2015)(
- Thesis › Doctoral thesis (compilation)
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Mark
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.
2015) In Journal of Computational Chemistry(
- Contribution to journal › Article
- 2014
-
Mark
Prediction of SAMPL4 host-guest binding affinities using funnel metadynamics
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- Contribution to journal › Article
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Mark
The neutron structure of urate oxidase resolves a long-standing mechanistic conundrum and reveals unexpected changes in protonation.
(
- Contribution to journal › Article
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Mark
Surface Effects on Aggregation Kinetics of Amyloidogenic Peptides
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- Contribution to journal › Article
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Mark
Large Equatorial Ligand Effects on C-H Bond Activation by Nonheme Iron(IV)-oxo Complexes
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- Contribution to journal › Article
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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
Gel, glass and nematic states of plate-like particle suspensions: charge anisotropy and size effects
(
- Contribution to journal › Article