Computational Chemistry for Dummies Svein Saebø
Modeling the Kinetics of Bimolecular Reactions
Dalton 2015 Manual
X Theoretical Study of the Mechanism of Branching
Dalton 2013 Manual
equilibrio quimico
The Wales Group in Context: Exploring Energy Landscapes Research Review by Ryan Babbush Applied Computation 298r February 8, 2013.
Simulations of Biological Systems with DFTB and the Divide-and-Conquer Linear Scaling Method Weitao Yang, Duke University Funding NSF NSF-NIRT NIH DARPA.
Go Large and Go Long? Todd J. Martinez Extending Quantum Chemistry Basis set Electron Correlation Minimal Basis Set/Hartree-Fock Minimal Basis Set Full.
Isomers and shape transitions in the n-rich A~190 region: Phil Walker University of Surrey prolate K isomers vs. oblate collective rotation the influence.
Ultraviolet Photodissociation Dynamics of the Cyclohexyl Radical Michael Lucas, Yanlin Liu, Jingsong Zhang Department of Chemistry University of California,
Lecture 23 Born-Oppenheimer approximation (c) So Hirata, Department of Chemistry, University of Illinois at Urbana-Champaign. This material has been developed.