## Abstract Protein‐repellent diamond coatings have great potential value for surface coatings on implants and surgical instruments. The design of these coatings relies on a fundamental understanding of the intermolecular interactions involved in the adhesion of proteins to surfaces. To get insight
Time-Dependent Density Functional Theory Molecular Dynamics Simulations of Liquid Water Radiolysis
✍ Scribed by Ivano Tavernelli; Marie-Pierre Gaigeot; Rodolphe Vuilleumier; Carlos Stia; Marie-Anne Hervé du Penhoat; Marie-Françoise Politis
- Publisher
- John Wiley and Sons
- Year
- 2008
- Tongue
- English
- Weight
- 221 KB
- Volume
- 9
- Category
- Article
- ISSN
- 1439-4235
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The solvent effect on the NMR chemical shielding in liquid water is calculated from a combination of molecular dynamics simulations and quantum chemical calculations for protons and 1 7 0 . The simulations are performed with three different potentials, ab initio as well as empirical ones, to study t
## Abstract The time‐dependent density functional theory (TDDFT) method has been carried out to investigate the excited‐state hydrogen‐bonding dynamics of 4‐aminophthalimide (4AP) in hydrogen‐donating water solvent. The infrared spectra of the hydrogen‐bonded solute−solvent complexes in electronica