Theresa Windus

Computational chemistry; Reaction mechanisms; Dynamics; Massively parallel design and implementation; Distributed computing; Software architectures; Collaboratory problem solving environments.

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Selected Publications

“A computational study of the malonic acid tautomerization products in highly concentrated particles”, M. Dick-Perez and T.L. Windus, J. Phys. Chem., 2017, 121, 2259-2264. DOI: 10.1021/acs.jpca.6b11716

“ParFit: A Python-based object-oriented program for fitting molecular mechanics parameters to ab-initio data”, F. Zahariev, N. De Silva, M.S. Gordon, T.L. Windus, and M. Dick-Perez, J. Chem. Inf. And Modeling, 2017, 57, 391-396. DOI: 10.1021/acs.jcim.6b00654

“Saving time and energy with oversubscription and semi-direct Møller-Plesset second order perturbation methods”, E. Fought, V. Sundriyal, M. Sosonkina, and T.L. Windus, J. Chem. Theory and Comp., 2017, 38, 830-841. DOI: 10.1002/jcc.24756

“Correlation Energy Extrapolation by Many Body Expansion”, J.S. Boschen, D. Theis, K. Ruedenberg, and T.L. Windus, J. Phys. Chem. A, 2017, 121, 836-844. DOI:10.1021/acs.jpca.6b10953

“Stabilization of X-Au-X Complexes on the Au(111) Surface: A Theoretical Investigation and Comparison of X=S, Cl, CH3S, and SiH3S”, J. Lee, J.S. Boschen, T.L. Windus, P.A. Thiel and D. Liu, J. Phys. Chem. C, 2017, 121, 3870-3879. DOI: 10.1021/acs.jpcc.6b11120

"Cerium-catalyzed hydrosilylation of acrylates to alpha-silyl esters", A. Pindwal, S. Patnaik, W.C. Everett, A. Ellern, T.L. Windus, and A.D. Sadow, Angew. Chem., 2016, 128, 1-5, designated a VIP article, DOI:10.1002/anie.201610263

"Comparison of S-adsorption on (111) and (100) facets of Cu nanoclusters", J.S. Boschen, J. Lee, T.L. Windus, J.W. Evans, D. Liu, J. Chem. Phys., 2016, 145, 164312. DOI:10.1063/1.4966193

"A Spin-free [2]R12 Basis Set Incompleteness Correction to the Local Multi-Reference Configuration Interaction and the Local Multi-Reference Average Coupled Pair Functional Methods", L.B. Roskop, E.F. Valeev, E.A. Carter, M.S.Gordon, and T.L. Windus, J. Chem. Theor. Comp., 2016, 12, 3176-3184. DOI:10.1021/acs.jctc.6b00315

"Computer-Aided Molecular Design of Bis-phosphine Oxide Lanthanide Extractants", B.W. McCann, N. De Silva, T.L. Windus, M.S. Gordon, B. Moyer, V.S. Bryantsev, B.P. Hay, Inorg. Chem., 2016, 55, 5787-5803. DOI:10.1021/acs.inorgchem.5b02995 (Cover)

"Power Profiling and Evaluating the Effect of Frequency Scaling on NWChem", V. Sundriyal, E. Fought, T.L. Windus, and M. Sosonkina, Proc. Of 24th HPC Symp HPC ‘16, 2016, 19:1-19:8, pub. Society for Computer Simulation International, San Diego, CA, USA, ISBN: 978-1-5108-2318-1.

"Size dependence of S-bonding on (111) facets of Cu nanoclusters", J.S. Boschen, J. Lee, T.L. Windus, J.W. Evans, D. Liu, J. Phys. Chem. C, 2016, 120, 10268-10274, DOI:10.1021/acs.jpcc.6b00829

"Catalytic Conversion Reactions in Nanoporous Systems with Concentration-dependent Selectivity: Statistical Mechanical Modeling", A. Garcia, J. Wang, T.L. Windus, A.D. Sadow, and J.W. Evans, Phys, Rev. E, 2016, 93, 052137 DOI:10.1103/PhysRevE.93.052137

"The transition from the open minimum to the ring minimum on the ground state and on the lowest excited state of like symmetry in ozone: A configuration interaction study." D. Theis, J. Ivanic, T.L. Windus, K. Ruedenberg, J. Chem. Phys., 2016, 144, 104304, DOI:10.1063/1.4942019

"A Quantum Chemistry Inventory for Physical Chemistry Classes." M. Dick-Perez, C.J. Luxford, T.L. Windus, and T. Holme, J. Chem. Ed., 2016, 93, 605-612 DOI:10.1021/acs.jchemed.5b00781

"Valence Virtual Orbitals: An unambiguous ab initio quantification of the LUMO concept." M.W. Schmidt, E.A. Hull, T.L. Windus, J. Phys. Chem. A., 2015, 119, 10408-10427; DOI:10.1021/acs.jpca.5b06893

"Computational and NMR Spectroscopic Evidence for Stereochemistry-Dependent Conformations of 2,2,6,6-Tetramethylpiperidinyl-Masked 1,2-Diols." E.L. Fought, S. Chatterjee, T.L. Windus, J.S. Chen, J. Org. Chem., 2015, 80, 9967-9972; DOI:10.1021/acs.joc.5b01516

"Mild partial deoxygenation of esters catalyzed by an oxazolinylborate-coordinated rhodium silylene." S. Xu, J.S. Boschen, A. Biswas, T. Kobayashi, M. Pruski, T.L. Windus, and A.D. Sadow, Dalton Trans., 2015, 44, 15897-15904; DOI:10.1039/c5dt02844b

"Conformations of Organophosphine Oxides." N. De Silva, F. Zahariev, B.P. Hay, M.S. Gordon, and T.L. Windus, J. Phys. Chem. A., 2015, 119, 8765-8773, DOI:10.1021/acs.jpca.5b04687

"UV-visible spectroscopy of macrocyclic alkyl, nitrosyl and halide complexes of cobalt and rhodium. Eperiment and calculation." E.A. Hull, A.C. West, O. Pestovsky, K.E. Kristian, A. Ellern, J.F. Dunne, J.M. Carraher, A. Bakac, T.L. Windus, Dalton Trans., 2015, 44, 3811-3816.

"Oxygen insertion reactions of mixed N-heterocyclic carbene-oxazolinylborato zinc alkyl complexes." S. Xu, W.C. Everett, A. Ellern, T.L. Windus, A.D. Sadow, Dalton Transactions, 2014, 43, 14368-14376.