PubMed · 7491032
The source did not provide an abstract. Follow the original record for more information.
Explore connections, maps & timelines
D F Signorini, J M Slattery. 1995-12-02. Neural networks.. https://pubmed.ncbi.nlm.nih.gov/7491032/
Cite the original work for its findings. Save a collection to share your selection of sources.
KEEP EXPLORING
We show theoretically and experimentally that for sum-frequency vibrational spectroscopy near electronic transitions, resonant enhancement of the chiral response can be much stronger than that of the achiral response. The doubly resonant spectrum selectively enhances the vibrational modes through their different electron-vibration couplings. The unusually strong resonant enhancement significantly improves sensitivity of chiral spectroscopy and allows detection of the chiral vibrational spectrum of a molecular monolayer for the first time.
We describe the implementation of an adaptive umbrella sampling method, making use of the weighted histogram analysis method, for computing multidimensional potential of mean force for chemical reaction in solution. The approach is illustrated by investigating the effect of aqueous solution on the free energy surface for the proton transfer reaction of [H(3)N-H-NH(3)](+) using a combined quantum mechanical and molecular mechanical AM1/TIP3P potential.
Potential energy surfaces form a central concept in the application of electronic structure methods to the study of molecular structures, properties, and reactivities. Recent advances in tools for exploring potential energy surfaces are surveyed. Methods for geometry optimization of equilibrium structures, searching for transition states, following reaction paths and ab initio molecular dynamics are discussed. For geometry optimization, topics include methods for large molecules, QM/MM calculations, and simultaneous optimization of the wave function and the geometry. Path optimization methods and dynamics based techniques for transition state searching and reaction path following are outlined. Developments in the calculation of ab initio classical trajectories in the Born-Oppenheimer and Car-Parrinello approaches are described.