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Title
UA Author
Publication Name
Year
A Companion Guide to the String Method with Swarms of Trajectories: Characterization, Performance, and Pitfalls
Moradi, Mahmoud
Journal of Chemical Theory and Computation
2022
A Companion Guide to the String Method with Swarms of Trajectories: Characterization, Performance, and Pitfalls
Ogden, Dylan Sebastien
Journal of Chemical Theory and Computation
2022
Comparison of Methods for Active Orbital Selection in Multiconfigurational Calculations
Pulay, Peter
Journal of Chemical Theory and Computation
2020
Comparison of Methods for Active Orbital Selection in Multiconfigurational Calculations
Toth, Zsuzsanna
Journal of Chemical Theory and Computation
2020
Analytical Energy Gradients for the Cluster-in-Molecule MP2 Method and Its Application to Geometry Optimizations of Large Systems
Ni, Zhigang
Journal of Chemical Theory and Computation
2019
Analytical Energy Gradients for the Cluster-in-Molecule MP2 Method and Its Application to Geometry Optimizations of Large Systems
Pulay, Peter
Journal of Chemical Theory and Computation
2019
Automatic Construction of the Initial Orbitals for Efficient Generalized Valence Bond Calculations of Large Systems
Pulay, Peter
Journal of Chemical Theory and Computation
2019
Characterizing Residue-Bilayer Interactions Using Gramicidin A as a Scaffold and Tryptophan Substitutions as Probes
Koeppe II, Roger Erdman
Journal of Chemical Theory and Computation
2017
Benchmark Relative Energies for Large Water Clusters with the Generalized Energy-Based Fragmentation Method
Ni, Zhigang
Journal of Chemical Theory and Computation
2017
Benchmark Relative Energies for Large Water Clusters with the Generalized Energy-Based Fragmentation Method
Pulay, Peter
Journal of Chemical Theory and Computation
2017
Near Equivalence of Intrinsic Atomic Orbitals and Quasiatomic Orbitals
Janowski, Tomasz
Journal of Chemical Theory and Computation
2014
Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes
Janowski, Tomasz
Journal of Chemical Theory and Computation
2013
Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes
Pulay, Peter
Journal of Chemical Theory and Computation
2013
The Ethidium-UA/AU Intercalation Site: Effect of Model Fragmentation and Backbone Charge State
Janowski, Tomasz
Journal of Chemical Theory and Computation
2011
The Ethidium-UA/AU Intercalation Site: Effect of Model Fragmentation and Backbone Charge State
Pulay, Peter
Journal of Chemical Theory and Computation
2011
Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl Adenine-Methyl Thymine: Comparison with Lower-Cost Alternatives
Janowski, Tomasz
Journal of Chemical Theory and Computation
2009
Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl Adenine-Methyl Thymine: Comparison with Lower-Cost Alternatives
Pulay, Peter
Journal of Chemical Theory and Computation
2009
Efficient Parallel Implementation of the CCSD External Exchange Operator and the Perturbative Triples (T) Energy Calculation
Janowski, Tomasz
Journal of Chemical Theory and Computation
2008
Efficient Parallel Implementation of the CCSD External Exchange Operator and the Perturbative Triples (T) Energy Calculation
Pulay, Peter
Journal of Chemical Theory and Computation
2008
Parallel calculation of coupled cluster singles and doubles wave functions using array files
Ford, Alan Ray
Journal of Chemical Theory and Computation
2007
Parallel calculation of coupled cluster singles and doubles wave functions using array files
Janowski, Tomasz
Journal of Chemical Theory and Computation
2007
Parallel calculation of coupled cluster singles and doubles wave functions using array files
Pulay, Peter
Journal of Chemical Theory and Computation
2007
H-2, Ne, and N-2 energies of encapsulation into C-60 evaluated with the MPWB1K functional
Pulay, Peter
Journal of Chemical Theory and Computation
2006
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