B.A. Hutchins, T.N. Rhodin, et al.
Surface Science
The combined quantum mechanics and molecular mechanics method has been implemented within the framework of the Projector Augmented Wave Car- Parrinello method for explicit solvent simulations. The approach has been evaluated for its ability to represent the 'true' intermolecular interaction potential and its ability to perform energy conserving dynamics. The combined QM/MM potential has been parameterized to reproduce 27 hydrogen bonded bimolecular interactions between a water molecule and a set of organic molecules calculated wholly at the density function theory level. For this training set, a root-mean-square deviation of 0.8 kcal/mol was achieved for the interaction energies that ranged from -0.3 to -29.3 kcal/mol. (C) 2000 Elsevier Science B.V.
B.A. Hutchins, T.N. Rhodin, et al.
Surface Science
I.K. Pour, D.J. Krajnovich, et al.
SPIE Optical Materials for High Average Power Lasers 1992
Gregory Czap, Kyungju Noh, et al.
APS Global Physics Summit 2025
Corneliu Constantinescu
SPIE Optical Engineering + Applications 2009