Article ID Journal Published Year Pages File Type
5390300 Chemical Physics Letters 2006 6 Pages PDF
Abstract
A novel set of coordinates and a new algorithm aimed at representing potential energy surfaces for floppy molecular systems from ab initio calculations are presented. Classical and Path Integral simulations on proton transfer in malonaldehyde and hydrogen bond in picolinic acid N-oxide establish the accuracy of the representation.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
A novel parametrization scheme for classical and quantum mechanical simulations of large, floppy molecular systems
Authors
, , ,