Now showing items 1-3 of 3
Basis set consistent revision of the S22 test set of noncovalent interaction energies
(Georgia Institute of Technology, 2010-03)
The S22 test set of interaction energies for small model complexes [ Phys. Chem. Chem. Phys. 8, 1985 (2006) ] has been very valuable for benchmarking new and existing methods for noncovalent interactions. However, the basis ...
High sensitivity nonchemically amplified molecular resists based on photosensitive dissolution inhibitors
(Georgia Institute of Technology, 2010-11)
A new class of nonchemically amplified molecular resists has been made based on the use of photosensitive protecting groups. The deprotection during exposure converts a dissolution inhibiting compound into a dissolution ...
Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of π-π interactions in linear acenes
(Georgia Institute of Technology, 2010-05)
Density fitting (DF) approximations have been used to increase the efficiency of several quantum mechanical methods. In this work, we apply DF and a related approach, Cholesky decomposition (CD), to wave function-based ...