✍ Scribed by Zhi-Hong Huang; Hua Guo
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
A diagrammatic valence bond method based on Rumer-Pauling rules for configuration interaction calculations is described. The advantages of this method are that it is simple and flexible and is expected to be computationally efficient as the basis functions can be coded as increasing integers. Evalua
## Abstract In this study we investigated the interaction behavior between thirteen different small peptides and a hydrophobic surface using three progressively more complex methods of representing solvation effects: a united‐atom implicit solvation method [CHARMM 19 force field (C19) with Analytic
## Abstract Distributed hydrologic models capable of simulating fully‐coupled surface water and groundwater flow are increasingly used to examine problems in the hydrologic sciences. Several techniques are currently available to couple the surface and subsurface; the two most frequently employed ap
## Abstract A new method is presented to identify the truly interfacial molecules at fluid/fluid interfaces seen at molecular resolution, a situation that regularly occurs in computer simulations. In the new method, the surface is scanned by moving a probe sphere of a given radius along a large set