| Structures of three polycystic kidney disease-like domains from Clostridium histolyticum collagenases ColG and ColH | Acta Crystallographica Section D-Structural Biology | Journal Article | 2015 |
| Selection of active spaces for multiconfigurational wavefunctions | Journal of Chemical Physics | Journal Article | 2015 |
| Efficient calculation of the density response function from generalized polarizabilities | Theoretical Chemistry Accounts | Journal Article | 2015 |
| Efficient calculation of the perturbational triples contributions in coupled cluster theory | Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010 (ICCMSE-2010) | Conference Paper | 2015 |
| Near Equivalence of Intrinsic Atomic Orbitals and Quasiatomic Orbitals | Journal of Chemical Theory and Computation | Journal Article | 2014 |
| Localized Laplace transformed coupled cluster perturbative triples correction in quasiatomic orbitals | Abstracts of Papers of the American Chemical Society | Abstract | 2014 |
| Generalized multipole polarizabilities and their use in ultrafast QM/MM simulations | Abstracts of Papers of the American Chemical Society | Abstract | 2014 |
| Generalized multipole polarizabilities and their use in ultrafast QM/MM simulations | Abstracts of Papers of the American Chemical Society | Abstract | 2014 |
| Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes | Journal of Chemical Theory and Computation | Journal Article | 2013 |
| Ultrafast Quantum Mechanics/Molecular Mechanics Monte Carlo simulations using generalized multipole polarizabilities | Chemical Physics Letters | Journal Article | 2012 |
| Recent developments in the PQS program | Wiley Interdisciplinary Reviews-Computational Molecular Science | Journal Article | 2012 |
| A Benchmark Comparison of sigma/sigma and pi/pi Dispersion: the Dimers of Naphthalene and Decalin, and Coronene and Perhydrocoronene | Journal of the American Chemical Society | Journal Article | 2012 |
| A benchmark quantum chemical study of the stacking interaction between larger polycondensed aromatic hydrocarbons | Theoretical Chemistry Accounts | Journal Article | 2011 |
| Development of a 3-body: many-body integrated fragmentation method for weakly bound clusters and application to water clusters (H2O)(n=3)-10, 16, 17. | Journal of Chemical Physics | Journal Article | 2011 |
| Convex-concave stacking of curved conjugated networks: Benchmark calculations on the corannulene dimer | Chemical Physics Letters | Journal Article | 2011 |
| The Ethidium-UA/AU Intercalation Site: Effect of Model Fragmentation and Backbone Charge State | Journal of Chemical Theory and Computation | Journal Article | 2011 |
| Generalized Multipole Moments and Polarizabilities, and their Use in Ultrafast Quantum Mechanics/Molecular Mechanics Monte Carlo Simulation of Solutions | Abstracts of Papers of the American Chemical Society | Abstract | 2011 |
| Strategies for the calculation of coupled cluster energies for large molecules: Applications to pi-pi interactions | Abstracts of Papers of the American Chemical Society | Abstract | 2011 |
| Ultrafast full-accuracy QM/MM Monte Carlo simulation of molecules in polar solvents | Abstracts of Papers of the American Chemical Society | Abstract | 2011 |
| Accurate correlated calculation of the intermolecular potential surface in the coronene dimer | Molecular Physics | Journal Article | 2010 |
| Software News and Update Quantum Chemistry in Parallel with PQS | Journal of Computational Chemistry | Journal Article | 2009 |
| Efficient Calculation of the Energy of a Molecule in an Arbitrary Electric Field | International Journal of Quantum Chemistry | Journal Article | 2009 |
| Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl Adenine-Methyl Thymine: Comparison with Lower-Cost Alternatives | Journal of Chemical Theory and Computation | Journal Article | 2009 |
| Efficient Parallel Implementation of the CCSD External Exchange Operator and the Perturbative Triples (T) Energy Calculation | Journal of Chemical Theory and Computation | Journal Article | 2008 |
| Parallel calculation of coupled cluster singles and doubles wave functions using array files | Journal of Chemical Theory and Computation | Journal Article | 2007 |
| High accuracy benchmark calculations on the benzene dimer potential energy surface | Chemical Physics Letters | Journal Article | 2007 |
| Array files for computational chemistry: MP2 energies | Journal of Computational Chemistry | Journal Article | 2007 |
| An efficient parallel coupled cluster program for distributed memory computers | Abstracts of Papers of the American Chemical Society | Abstract | 2006 |
| Parallel calculation of coupled cluster energies using array files | Abstracts of Papers of the American Chemical Society | Abstract | 2006 |
