Theoretical Chemistry
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- 2019
- Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects
- Extremely large differences in DFT energies for nitrogenase models
- Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding
- Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase
- Many-body effects in a binary nano-particle mixture dispersed in ideal polymer solutions
- 2018
- Planar screening by charge polydisperse counterions
- Assessing the Intricate Balance of Intermolecular Interactions upon Self-Association of Intrinsically Disordered Proteins
- Total Description of Intrinsic Amphiphile Aggregation : Calorimetry Study and Molecular Probing
- Uncontracted basis sets for ab initio calculations of muonic atoms and molecules
- Many-body depletion forces of colloids in a polydisperse polymer dispersant in the long-chain limit