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Application of the frozen Gaussian approximation to the photodissociation of CO2

✍ Scribed by Andrew R. Walton; David E. Manolopoulos


Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
564 KB
Volume
244
Category
Article
ISSN
0009-2614

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## Abstract The generalized Born/surface area (GB/SA) continuum model for solvation free energy is a fast and accurate alternative to using discrete water molecules in molecular simulations of solvated systems. However, computational studies of large solvated molecular systems such as enzyme–ligand