CHBC Faculty Publications

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TitleUA AuthorPublication NameYear
Comparison of Methods for Active Orbital Selection in Multiconfigurational CalculationsPulay, PeterJournal of Chemical Theory and Computation2020
Analytical Energy Gradients for the Cluster-in-Molecule MP2 Method and Its Application to Geometry Optimizations of Large SystemsPulay, PeterJournal of Chemical Theory and Computation2019
Automatic Construction of the Initial Orbitals for Efficient Generalized Valence Bond Calculations of Large SystemsPulay, PeterJournal of Chemical Theory and Computation2019
Characterizing Residue-Bilayer Interactions Using Gramicidin A as a Scaffold and Tryptophan Substitutions as ProbesKoeppe II, R. ErdmanJournal of Chemical Theory and Computation2017
Benchmark Relative Energies for Large Water Clusters with the Generalized Energy-Based Fragmentation MethodPulay, PeterJournal of Chemical Theory and Computation2017
Accuracy of Quantum Chemical Methods for Large Noncovalent ComplexesPulay, PeterJournal of Chemical Theory and Computation2013
The Ethidium-UA/AU Intercalation Site: Effect of Model Fragmentation and Backbone Charge StatePulay, PeterJournal of Chemical Theory and Computation2011
Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl Adenine-Methyl Thymine: Comparison with Lower-Cost AlternativesPulay, PeterJournal of Chemical Theory and Computation2009
Efficient Parallel Implementation of the CCSD External Exchange Operator and the Perturbative Triples (T) Energy CalculationPulay, PeterJournal of Chemical Theory and Computation2008
Parallel calculation of coupled cluster singles and doubles wave functions using array filesPulay, PeterJournal of Chemical Theory and Computation2007
H-2, Ne, and N-2 energies of encapsulation into C-60 evaluated with the MPWB1K functionalPulay, PeterJournal of Chemical Theory and Computation2006