“From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape”, K. Kowalski, R. Bair, N.P. Bauman, J.S. Boschen, E.J. Bylaska, J. Daily, W.A. de Jong, T. Dunning, Jr., N. Govind, R.J. Harrison, M. Keceli, K. Keipert, S. Krishnamoorthy, S. Kumar, E. Mutlu, B. Palmer, A. Panyala, B. Peng, R.M. Richard, T.P. Straatsma, P. Sushko, E.F. Valeev, M. Valiev, H.J.J. van Dam, J. Waldrop, D.B. Williams-Young, C. Yang, M. Zalewski, and T.L. Windus, Chem. Rev., 2021, 121, 4962-4998, DOI: 10.1021/acs.chemrev.0c00998.
“Enhanced nanostructure dynamics on Au(111) with adsorbed S due to Au-S complex formation”, P.M. Spurgeon, D-J. Liu, T.L. Windus, J.W. Evans, P.A. Thiel, ChemPhysChem, 2021, 22, 349-358, (Cover) DOI: 10.1002/cphc.202000884.
“Rationally designed rare earth separation by selective oxalate solubilization”, D. Prodius, M. Klocke, V. Smetana, T. Alammar, M.G. Perez, T.L. Windus, I.C. Nlebedim, A.V. Mudring, Chem. Comm., 2020, 56, 11386-11389 (Cover) DOI: 10.1039/D0CC02270E.
“Editorial: Modern Architectures and Their Impact on Electronic Structure Theory”, M.S. Gordon, T.L. Windus, Chem. Rev., 2020, 120, 9015−9020, (non-peer reviewed) DOI: 10.1021/acs.chemrev.0c00700.
“Building Capacity for Undergraduate Education and Training in Computational Molecular Science: A Collaboration Between the MERCURY Consortium and the Molecular Sciences Software Institute”, A. Ringer McDonald, J.A. Nash, P.S. Nerenberg, K.A. Ball, O. Sode, J.J. Foley IV, T.L. Windus, T.D. Crawford, Int. J. Quant. Chem., 2020, 120:e26359, DOI: 10.1002/qua.26359.
“A Direct Synthesis of the Phenanthroviridone Skeleton using a Highly Regioselective Nitroquinone Diels-Alder Reaction”, Y. Huangchao, E.F. Fought, T.L. Windus, G. Kraus, ACS Omega, 2020, 5, 9311-9315, DOI: 10.1021/acsomega.0c00201.
“NWChem: Past, Present, and Future”, E. Apra, E.J. Bylaska, W.A. deJong, N. Govind, K. Kowalski, T.P. Straatsma, M. Valiev, H.J.J. van. Dam, Y. Alexeev, J. Anchell, V. Anisimov, F.W. Aquino, R. Atta-Fynn, J. Autschbach, N.P. Bauman, J.C. Becca, D.E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G.N. Chuev, C.J. Cramer, J. Daily, M.J.O. Deegan, T.H. Dunning Jr., M. Dupuis, K.G. Dyall, G.I. Fann, S.A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A.W. Gotz, J. Hammond, V. Helms, E.D. Hermes, K. Hriao, S. Hirata, M. Jacquelin, L. Jensen, B.G. Johnson, J. Jonsson, R.A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R.D. Lins, R.J. Littlefield, A.J. Logsdail, K. Lopata, W. Ma, A.V. Marenich, J. Martin del Campo, D. Mejia-Rodriguez, J.E. Moore, J.M. Mullin, T. Nakajima, D.R. Nascimento, J.A. Nichols, P.J. Nichols, J. Nieplocha, A. Otero de la Roza, B. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R.M. Richard, P. Sadayappan, G.C. Schatz, W.A. Shelton, D.W. Silverstein, D.M.A. Smith, T.A. Soares, D. Song, M. Swart, H.L. Taylor, G.S. Thomas, V. Tipparaju, D.G. Truhlar, K. Tsemekhman, T. Van Voorhis, A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K.D. Vogiatzis, D. Wang, J.H. Weare, M.J. Williamson, T.L. Windus, K. Wolinski, A.T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, R.J. Harrison, J. Chem. Phys., 2020, 152, 184102, DOI: 10.1063/5.0004997.
“Molecular Recognition at Mineral Surfaces for Improved Recovery of Rare Earth Ores”, J.E. Sutton, S. Roy, A.U. Chowdhury, L. Wu, A. Wanhala, N. De Silva, S. Jansone-Popova, B.P. Hay, M.C. Cheshire, T.L. Windus, A.G. Stack, A. Navrotsky, B.A. Moyer, B. Doughty, V.S. Bryantsev, ACS Applied Materials & Interfaces, 2020, 12, 16327-16341, DOI: 10.1021/acsami.9b22902.
“Exascale applications: skin in the game”, F. Alexander, A. Almgren, J. Bell, A. Bhattacharjee, J. Chen, P. Colella, D. Daniel, J. DeSlippe, L. Diachin, E. Draeger, A. Dubey, T. Dunning, T. Evans, I. Foster, M. Francois, T. Germann, M. Gordon, S. Habib, M. Halappanavar, S. Hamilton, W. Hart, Z. Huang, A. Hungerford, D. Kasen, P.R.C. Kent, T. Kolev, D.B. Kothe, A. Kronfeld, Y. Luo, P. Mackenzie, D. McCallen, B. Messer, S. Mniszewski, C. Oehmen, A. Perazzo, D. Perez, D. Richards, W.J. Rider, R. Rieben, K. Roche, A. Siegel, M. Sprague, C. Steefel, R. Stevens, M. Syamlal, M. Taylor, J. Turner, J.L. Vay, A.F. Voter, T.L. Windus, K. Yelick, Phil. Trans. R. Soc. A, 2020, 378, 20190056, DOI: 10.1098/rsta.2019.0056.
“New Basis Set Exchange: An Open, Up-to-date Resource for the Molecular Sciences Community”, B.P. Pritchard, D. Altarawy, B. Didier, T.D. Gibson, T.L. Windus, J. Chem. Inf. And Mod., 2019, 59, 4814-4820, DOI: 10.1021/acs.jcim.9b00725. (Cover)
"Sulfur adsorption on coinage metal (100) surfaces: Propensity for metal-sulfur complex formation relative to (111) surfaces", D-J. Liu, P.M. Spurgeon, J. Lee, T.L. Windus, P.A. Thiel, J.W. Evans, Phys. Chem. Chem. Phys., 2019, 21, 26483-26491, DOI: 10.1039/C9CP03449H
“Improving Efficiency of Semi-Direct Møller-Plesset Second Order Perturbation Methods Through Oversubscription on Multiple Nodes”, E.L. Fought, V. Sundriyal, M. Sosonkina, T.L. Windus, J. Comp. Chem., 2019, 40, 2146-2157, DOI: 10.1002/jcc.25866
“Coinage Metal-Sulfur Complexes: Stability on Metal(111) Surfaces and in the Gas Phase”, J.Lee, T.L. Windus, P.A. Thiel, J.W. Evans, D-J Liu, J. Phys. Chem. C, 2019, 123, 12954-12965. DOI: 10.1021/acs.jpcc.9b03770
“Developing a Computational Chemistry Framework for the Exascale Era”, R.M. Richard, C. Bertoni, J.S. Boschen, K. Keipert, B. Pritchard, E.F. Valeev, R.J. Harrison, W.A. de Jong, T.L. Windus, Comput. Sci. Eng., 2019, 21, 45-58. DOI: 10.1109/MCSE.2018.2884921
"Redox chemistry of bis(oxazolinyl)-cyclopentadienyl and -fluorenyl rhodium and iridium organometallic compounds", B. Schmidt, H.-A. Ho, K. Basemann, A. Ellern, T.L. Windus, A.D Sadow, Organometallics, 2018, 37, 4055-4069. DOI: 10.1021/acs.organomet.8b00626
“Computational Chemistry Software and Its Advancement: Three Grand Challenge Cases for Computational Molecular Science”, A. Krylov, T.L. Windus, T. Barnes, E. Marin-Rimoldi, J.A. Nash, B. Pritchard, D.G.A. Smith, D. Altarawy, P. Saxe, C. Clementi, T.D. Crawford, R.J. Harrison, S. Jha, V. Pande, T. Head-Gordon, J. Chem. Phys., 2018, 149, 180901. DOI: 10.1063/1.5052551
“Cobalt(II) acyl intermediates in carbon-carbon bond formation and oxygenation”, R.R. Reinig, E.L. Fought, A. Ellern, T.L. Windus, A.D. Sadow, Dalton Trans., 2018, 47, 12147-12161. DOI: 10.1039/C8DT02661K
“Stability of M3S3 complexes on fcc M(111) surfaces: M = Au, Ag, Cu, and Ni”, D-J Liu, J. Lee, T.L. Windus, P.A. Thiel, J.W. Evans, Surf. Sci., 2018, 676, 2-8.DOI: 10.1016/j.susc.2018.02.004
“Escape of Anions from Geminate Recombination in THF due to Charge Delocalization”, H.-C. Chen, A.R. Cook, S. Asoaka, J.S. Boschen, T.L. Windus, J.R. Miller, Phys.Chem.Chem.Phys., 2017, 19, 32272-32285. DOI: 10.1039/C7CP05880B
“Characterization of Silicon Nanocrystal Surfaces by Multidimensional Solid-State NMR Spectroscopy”, M.P. Hanrahan, E.L. Fought, T.L. Windus, L.M. Wheeler, N.C. Anderson, N.R. Neale, A.J. Rossini, Chem. Mater., 2017, 29, 10339-10351. DOI: 10.1021/acs.chemmater.7b03306
“Rapid and ordered carbonylation and oxygenation of a cobalt(II) methyl”, R.R. Reinig, E.L. Fought, A. Ellern, T.L. Windus, A.D. Sadow, Chem. Commun., 2017, 53, 11020-11023. DOI: 10.1039/C7CC06339C
“Nucleation using the effective fragment potential and two-level parallelism”, A. Devarajan, A. Gaenko, M.S. Gordon, and T.L. Windus, In Fragmentation: toward accurate calculations on complex molecular systems, M.S. Gordon, Ed., John Wiley & Sons, Oxford, UK, 2017, pp 209-226. ISBN 9781119129257.
"Evaluating Effects of Application Based and Automatic Energy Saving Strategies on NWChem", V. Sundriyal, E. Fought, M. Sosonkina, and T.L. Windus, Proc. 25th HPC Symposium, HPC ’17, 2017, 16, 1-12.
"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"Â, 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, 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.
"Utilizing Dataflow-based Execution for Coupled Cluster Methods." H. McCraw, A. Danalis, T. Herault, G. Bosilca, J. Dongarra, K. Kowalski, T.L. Windus, IEEE Cluster 2014, Madrid, Spain, September 22-26, 2014, IEEE Cluster 2014 proceedings, pp. 296-297.
"Shared-memory parallelization of a local correlation multi-reference CI program." J.M. Dieterich, D.B. Krisiloff, A. Gaenkond, F. Libisch, T.L. Windus, M.S. Gordon, E.A. Carter Comp. Phys. Comm., 2014, 12, 3175-3188.
"Nonadiabatic dynamics study of methaniminium with ORMAS: Challenges of incomplete active spaces in dynamics simulations." A.C. West, M. Barbatti, H. Lischka, and T.L. Windus, Comp. Theor. Chem., 2014, 1040-1041, 158-166. **Invited submission**
"The VENUS/NWChem Software Package. Tight coupling between chemical dynamics simulations and electronic structure theory." U. Lourderaj, R. Sun, W.A. de Jong, T.L. Windus, and W.L. Hase, Comp. Phys. Comm., 2014, 185, 1074-1080.
"Assessment of perturbative explicitly-correlated methods for prototypes of multiconfiguration electronic structure." L.B. Roskop, L. Kong, E.F. Valeev, M.S. Gordon, and T.L. Windus, J. Chem. Theor. Comp., 2014, 10, 90-101. DOI:10.1021/ct4006773
"Accurate ab initio potential energy curves and spectroscopic properties of the four lowest singlet states of C2." J.S. Boschen, D. Theis, K. Ruedenberg, and T.L. Windus, Theor. Chem. Acc., 2014, 133, 1425. **Invited submission**
"Ab initio study of molecular interactions in cellulose I-alpha." A. Devarajan, S. Markutsya, M.H. Lamm, X. Cheng, J.C. Smith, J.Y. Baluyut, Y. Kholod, M.S. Gordon, and T.L. Windus, J. Phys. Chem. B., 2013, 117, 10430-10443. DOI:10.1021/jp406266u
"Highly enantioselective zirconium-catalyzed cyclization of aminoalkenes." K. Manna, W.C. Everrett, G. Schoendorff, A. Ellern, T.L. Windus, and A.D. Sadow, J. Am. Soc., 2013, 13, 7235-7250. DOI:10.1021/ja4000189
"Intermolecular beta-hydrogen abstraction in ytterbium, calcium, potassium tris(dimethylsilyl)methyl compounds." K. Yan, G. Schoendorff, B.m. Upton, A. Ellern, T.L. Windus, and A.D. Sadow, Organometallics, 2013, 32, 1300-1316. DOI:10.1021/om3010299
"Design and implementation of scientific software components to enable multi-scale modeling: The Effective Fragment Potential (QM/EFP) Method." A Gaenko, T.L. Windus, M. Sosonkina and M.S. Gordon, J. Chem. Theor. Comp., 2013, 9, 222-231 DOI:10.1021/ct300614z
"Evaluation of Coarse-grained Mapping Schemes for Polysaccharide Chains in Cellulose." S. Markutsya, A. Devarajan, J.Y. Baluyut, T.L. Windus, M.S. Gordon, and M.H. Lamm, J. Chem. Phys., 2012, 138, 214108.
"Fragment molecular orbital molecular dynamics with the fully analytic energy gradient." K. R. Brorsen, N. Minezawa, F. Xu, T. L. Windus, M. S. Gordon, Journal of Chemical Theory and Computation, 2012, 8(12), 5008-5012. DOI:10.1021/ct3007869
"Roles of acetone and diacetone alcohol in coordination and dissociation reactions of uranyl complexes." D. Rios, G. Schoendorff, M.J. Van Stipdonk, M.S. Gordon, T.L. Windus, J.K. Gibson, W.A. de Jong, Inorg. Chem., 2012, 51(23), 12768-12775. DOI:10.1021/ic3015964
"Direct dynamics simulation of dioxetane formation and decomposition via the singlet O-O-CH2-CH2 biradical: non-RRKM dynamics." R. Sun, K. Park, W. A. de Jong, H. Lischka, T. L. Windus, W. L. Hase, The Journal of Chemical Physics, 2012, 137(4), 044305.
"Load Balancing of Dynamical Nucleation Theory Monte Carlo Simulations through Resource Sharing Barriers." H. Arafat, J. Dinan, S. Krishnamoorthy, T.L. Windus, and P. Sadayappan, Proc. 26th Intl. Parallel and Distributed Processing Symp. (IPDPS). Shanghai, China. May 2012.
"O + C2H4 Potential Energy Surface: Lowest-lying Singlet at the Multireference Level." A.C. West, J.D. Lynch, B. Sellner, H. Lischka, W.L. Hase, and T.L. Windus, Theor. Chem. Acc., 2012, 131, 1279. DOI: 10.1007/s00214-012-1279-7
"Can ORMAS be used for nonadiabatic coupling calculations? SiCH4 and butadiene contours." A. C. West, T. L. Windus, Theoretical Chemistry Accounts, 2012, 131(8), 1-11.
"A coarse-grained model for beta-D-glucose based on force matching." S. Markutsya, Y. A. Kholod, A. Devarajan, T. L. Windus, M. S. Gordon and M. H. Lamm, Theoretical Chemistry Accounts, 2012, 131(3), 1-15.
"O + C2H4 Potential Energy Surface: Excited States and Biradicals at the Multireference Level." A.C. West, J.D. Lynch, B. Sellner, H. Lischka, W.L. Hase, and T.L. Windus, Theor. Chem. Acc., 2012, 131, 1123-1131.
"Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method." G. D. Fletcher, D. G. Fedorov, S. R. Pruitt, T. L. Windus and M. S. Gordon, J. Chem. Theory Comput., 2012, 8, 75-79. DOI:10.1021/ct200548v
"Implementation of Dynamical Nucleation Theory Effective Fragment Potentials method for modeling aerosol chemistry." A. Devarajan, T.L. Windus, and M.S. Gordon, J. Phys. Chem. A, 2011, 115(48), 13987-13996. DOI:10.1021/jp207429r
"On the Formation of "Hypercoordinated" Uranyl Complexes." G. Schoendorff, W.A. de Jong, M.J. Van Stipdonk, J.K. Gibson, D. Rios, M.S. Gordon, T.L. Windus, Inorg. Chem., 2010, 50, 8490-8493. DOI:10.1021/ic201080z
"NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations." M. Valiev, E.J. Bylaska, D. Wang, K. Kowalski, N. Govind, T.P. Straatsma, J.Nieplocha, E. Apra, T. L. Windus, W. A. de Jong, Comp. Phys. Comm., 2010, 181, 1477-1489.
"Quantum Mechanical Modeling of Sugar Thermochemistry." J. Engelkemier and T.L. Windus in "Computational Modeling in Lignocellulosic Biofuel Production." ACS Symp. Ser., Volume 1052, "Computational Modeling in Lignocellulosic Biofeul Production." eds. M. Nimlos and M Crowley, American Chemical Society: Washington, DC, p. 179-199, 2010. DOI:10.1021/bk-2010-1052.ch009
"Singlet and Triplet Potential Surfaces for the O2 + C2H4 Reaction." K. Park, A.C. West, E. Raheja, B. Sellner, H. Lischka, T.L. Windus, and W.L. Hase, J. Chem. Phys. A, 2010, 133, 184306.
"Steric buttressing in the selective metalation of 4,6-dibromoresorcinol dimethyl ether." G.A. Kraus, I. Jeon, J. Mengwasswer, A.C. West and T.L. Windus, SynLett. 2010, 13, 1955-1958.
"Computational Studies on the Competition Between Nitrile and Water Ligands in Uranyl Complexes." G. Schoendorff, W.A. Wibe, M.S. Gordon, T.L. Windus, J. Chem. Phys. A, 2010, 114, 8902-8912. DOI:10.1021/jp103227x
"Uncontracted Two-Electron Repulsion Integral Implementation on Multicores and GPUs using the Rys Quadrature Method." A. Asadchev, V. Allada, J. Felder, B. Bode, M.S. Gordon, and T.L. Windus, J. Chem. Theory Comput., 2010, 6, 696-704. DOI:10.1021/ct9005079
"Development of High Performance Scientific Components for Interoperability of Computing Packages." T.P. Gulabani, M. Sosonkina, M.S. Gordon, C.L. Janssen, J.P. Kenny, H. Netzloff, T.L. Windus, Proceedings of the 2009 Spring Simulation Multiconference (San Diego, California, March 22 - 27, 2009). Society for Computer Simulation International, San Diego, CA, 1-6.
"Non-ancillary achiral tris(oxazolinyl)borate scorpionates Supporting Iridium(I) Complexes." A.V. Pawlikowski, T. Gray, G. Schoendorff, B. Baird, A. Ellern, T. L. Windus, and A.D. Sadow, Inorg. Chim. Acta, 2009, 362, 4517-4525.
"Adaptive Application Composition in Quantum Chemistry." L. Li, J.P. Kenny, M-S. Wu, K. Huck, A. Gaenko, M.S. Gordon, C.L. Janssen, L. Curfman McInnes, H.M. Netzloff, B. Norris, and T.L. Windus, Quality of Software Architectures (QoSA '09) Int. Conf. E. Stroudsburg University, PA, USA, June 22-26, (2009)
"Photodynamics simulations of thymine: relaxation into the first excited singlet state." J.J. Szymczak, M. Barbatti, J. Soo Hoo, J. Adkins, T.L. Windus, D. Nachtigallova, and H. Lischka, J. Phys. Chem. A, 2009, 113, 12686-12693. **Invited**. DOI:10.1021/jp905085x
"O(3P) + C2H4 Potential Energy Surface: Study at the Multireference Level." A.C. West, J.S. Kretchmer, B. Sellner, K. Park, W.L. Hase, H. Lischka, and T.L. Windus, J. Phys. Chem. A, 2009, 113, 12663-12674. **Invited**. DOI:10.1021/jp905070z
"Density Functional Studies on the Complexation and Spectroscopy of Uranyl Ligated with Acetonitrile and Acetone Derivatives." G. Schoendorff, T.L. Windus, and W.A. de Jong, J. Phys. Chem. A, 2009, 113, 12525-12531. DOI:10.1021/jp9038623
"Nanoscale computations with NWChem." T.L. Windus, E.J. Bylaska, J. Andzelm, N. Govind, J. Comp.and Theor. Nano., 2009, 6, 1297-1304. **Invited**
"Implementation of Dynamical Nucleation Theory with Quantum Potentials." L.D. Crosby, S.M. Kathmann, T.L. Windus, J. Comp. Chem., 2009, 30, 743-749.
"A Temperature Scaling Method for Markov Chains." L.D. Crosby, T.L. Windus, J. Phys. Chem. A, 2009, 113, 607-616. DOI:10.1021/jp805688j
"Constructing a performance database for large-scale quantum chemistry packages." M.S. Wu, H. Mori, J. Bentz, T.L. Windus, H. Netzloff, M. Sosonkina, M.S. Gordon, Proceedings of High Performance Computing and Simulation Symposium, 2008, Ottawa, Canada, 393-400.
"A Component Approach to Collaborative Scientific Software Development: Tools and Techniques Utilized by the Quantum Chemistry Science Application Partnership." J.P. Kenny, C.L. Janssen, M.S. Gordon, M. Sosonkina, and T.L. Windus, Scientific Programming, 2008, 16, 287.
"High performance computations using dynamical nucleation theory." T.L. Windus, S.M. Kathmann, L.D. Crosby, J. Phys.: Conf. Ser., 2008, 125, 012017.
"Components for Integral Evaluation in Quantum Chemistry." J.P. Kenny, C.L. Janssen, E.F. Valeev, and T.L. Windus, J. Comp. Chem., 2008, 29, 562-577.
"Tackling Component Interoperability in Quantum Chemistry Software." F. Peng, M.S. Wu, M. Sosonkina, T.L. Windus, J. Bentz, M.S. Gordon, J. Kenny, C.L. Janssen, Proc. of HPC-GECO/CompFrame 2007, 2007, 101-110.
"Direct Dynamics Trajectory Study of F- + CH3OOH Reactive Collisions. An Important Non-IRC Reaction Path." J.G. Lopez, G. Vayner, U. Lourderaj, S.V. Addepalli, S. Kato, W.A. deJong, T.L. Windus, and W.L. Hase, J. Am. Chem. Soc., 2007, 129, 9976-9985. DOI:10.1021/ja0717360
"Basis Set Exchange: A Community Database for Computational Sciences." K. Schuchardt, B. Didier, T. Elsethagen, L. Sun, V. Gurumoorthi, J. Chase, J. Li, and T.L. Windus, J. Chem. Inf. And Mod., 2007, 47, 1045-1052. DOI:10.1021/ci600510j
"A Parallel Distributed Data CPHF algorithm for Analytic Hessians." Y. Alexeev, M.W. Schmidt, T.L. Windus, and M.S. Gordon, J. Comp. Chem., 2007, 28, 1685-1694.
"Direct Dynamics Simulations using Hessian-Based Predictor-Corrector Integration Algorithms." U. Lourderaj, K. Song, T.L. Windus, Y. Zhuang, and W.L. Hase, J. Chem. Phys., 2007, 126, 044105.
"Ab Initio and analytic intermolecular potentials for Ar-CH3OH." U. Tasic, Y. Alexeev, G. Vayner, T. D. Crawford, T.L. Windus, and W.L. Hase, Phys.Chem.Chem.Phys., 2006, 8(40), 4678-4684. published with journal cover
"Enabling new capabilities and insights from quantum chemistry by using component architectures." C.L. Janssen, J.P. Kenny, I.M.B. Nielsen, M. Krishnan, V. Gurumoorthi, E.F. Valeev and T.L. Windus, J. Phys.: Conf. Ser., 2006, 46, 220-228.
"Automated Derivation and Parallel Computer Implementation of Renormalized and Active-Space Coupled-Cluster Methods." P. Piecuch, S. Hirata, K. Kowalski, P.-D. Fan, and T.L. Windus, Int. J. Quantum Chem., 2006, 106, 79-97.
"A Component Architecture for High-Performance Scientific Computing." D. E. Bernholdt, B. A. Allan, R. Armstrong, F. Bertrand, K. Chiu, T. L. Dahlgren, K. Damevski, W. R. Elwasif, M. Govindaraju, D. S. Katz, J. A. Kohl, M. Krishnan, G. K. Kumfert, J. Larson, S. Lefantzi, M. J. Lewis, A. D. Malony, L. C. McInnes, J. Nieplocha, B. Norris, S. G. Parker, J. Ray, S. Shende, T. L. Windus, and S. Zhou, Int. J. High Performance Comp. Apps.,2006, 20, 163-202.
"Ab Initio and Analytic Intermolecular Potentials for Ar-CF4." G. Vayner, Y. Alexeev, J. Wang, T.L. Windus, and W.L. Hase, J. Phys. Chem., 2006, 110, 3174-3178. DOI:10.1021/jp054592p
"Complexation of the Anions Carbonate, Nitrate and Acetate with the Uranyl Dication: Density Functional Studies with Relativistic Effective Core Potentials." W.A. de Jong, E. Apra, T.L. Windus, J.A. Nichols, R.J. Harrison, K. Gutowski and D.A. Dixon, J. Phys. Chem. A, 2005, 109, 11568-11577. DOI:10.1021/jp0541462
"Multilevel Parallelism in Computational Chemistry using Common Component Architecture." M. Krishnan, Y. Alexeev, T.L. Windus, and J. Nieplocha, Proc. ACM/IEEE Supercomputing 2005 Conference, 2005, 23.
"Component-based software for high-performance scientific computing." Y. Alexeev, B.A. Allan, R.C. Armstrong, D.E. Bernholdt, T.L. Dahlgren, D. Gannon, C.L. Janssen, J.P. Kenny, M. Krishnan, J.A. Kohl, G. Kumfert, L. Curfman McInnes, J. Nieplocha, S.G. Parker, C. Rasmussen, and T.L.Windus, J. Phys.: Conf. Ser., 2005, 16, 536-540.
"Active-space coupled-cluster study of electronic states of Be3 using computer generated programs." K. Kowalski, S. Hirata, M. Wloch, P. Piecuch, and T.L. Windus, J. Chem. Phys., 2005, 123, 074319.
"Thermodynamic Properties of the C5, C6, and C8 n-Alkanes from Ab Initio Electronic Structure Theory." L. Pollack, T.L. Windus, W.A. de Jong, and D.A. Dixon, J. Phys. Chem. A, 2005, 109(31), 6934-6938. DOI:10.1021/jp044564r
"Accurate Heats of Formation and Acidities for H3PO4, H2SO4, and H2CO3 from Ab Initio Electronic Structure Calculations." Y. Alexeev, T.L. Windus, C. Zhan, D.A. Dixon, Int. J. Quantum Chem., 2005, 102 (5): 775-784.
"Effect of the Ar+Ni(s) Potential on the Cross Section for Ar+CH4/Ni{111} Collision-Induced Desoprtion and the Need for a More Accurate CH4/Ni{111} Potential." L. Sun, K.A. Peterson, Y. Alexeev, T.L. Windus, J. Kindt, and W.L. Hase, J. Chem. Phys., 2005, 122, 44704-44710.
"Component-based integration of chemistry and optimization software." J.P. Kenny, S.J. Benson, Y. Alexeev, J. Sarich, C.L. Janssen, L. Curfman Mcinnes, M. Krishnan, J. Nieplocha, E. Jurrus, C. Fahlstrom, T.L. Windus, J. Comp. Chem., 2004, 25, 1717-1725.
"Very large scale computations of the free energies of eight low-lying structures of arginine in the gas phase." R.J. Gdanitz, W. Cardoen, T.L. Windus, J. Simons, J. Phys. Chem. A, 2004, 108, 515-518. DOI:10.1021/jp036852d
"The energetics of the hydrogenolysis, dehydrohalogenation, and hydrolysis of 4,4-dichloro-diphenyl-trichloroethane from ab initio electronic structure theory." E.J. Bylaska, D.A. Dixon, A.R. Felmy, E. Apra, T.L. Windus, C.G. Zhan, P.G. Tratnyek, J. Phys. Chem. A, 2004, 108, 5883-5893. DOI:10.1021/jp0312316
"A Collaborative Informatics Infrastructure for Multi-scale Science." J.D. Myers, T.C. Allison, S. Bittner, B. Didier, M. Frenklach, W.H. Green, Jr., Y.L. Ho, J. Hewson, W. Koegler, C. Lansing, D. Leahy, M. Lee, R. McCoy, M. Minkoff, S. Nijsure, G. von Laszewski, D. Montoya, C. Pancerella, R. Pinzon, W. Pitz, L.A. Rahn, B. Ruscic, K. Schuchardt, E. Stephan, A. Wagner, T.L. Windus, C. Yang, Proceedings of the Challenges of Large Applications in Distributed Environments (CLADE) Workshop, 2004, 24-33.
"NWChem: New functionality." T.L. Windus, E.J. Bylaska, M. Dupuis, S. Hirata, L. Pollack, D.M. Smith, T.P. Straatsma, E. Apra, Computational Science ICCS 2003, Pt. IV, Proceedings, Lecture Notes in Computer Science, 2003, 2660, 168-177.
"NWChem for materials science." E. Apra, E.J. Bylaska, D.J. Dean, A. Fortunelli, F. Gao, P.S. Krystic, J.C. Wells, T.L. Windus, Comp. Mat. Sci., 2003, 28, 209-221.
"A new, self-contained asymptotic correction scheme to exchange-correlation potentials for time-dependent density functional theory." S. Hirata, C.G. Zhan, E. Apra, T.L. Windus, D.A. Dixon, J. Phys. Chem. A, 2003, 107, 10154-10158. DOI:10.1021/jp035667x
"Computational Chemistry for Nuclear Waste Characterization and Processing: Relativistic Quantum Chemistry of Actinides." R.J. Harrison, D.E. Bernholdt, B.E. Bursten, W.A. De Jong, D.A. Dixon, K.G. Dyall, W.C. Ermler, G.I. Fann, P.J. Hay, N. Ismail Buchner, R.A. Kendall, J. Li, M.M. Marino, C.J. Marsden, R.L. Martin, M. Minkoff, J.A. Nichols, J. Nieplocha, R.M. Pitzer, L.R. Pratt, H. Schreckenbach, M.C. Seth, R. Shepard, R.L. Stevens, J.L. Tilson, A.F. Wagner, Q. Wang, T.L. Windus, A. Wong, Z. Zhang, Technical Report PNNL-14001, 2002.
"High performance computational chemistry: An overview of NWChem a distributed parallel application." R.A. Kendall, E. Apra, D.E. Bernholdt, E.J. Bylaska, M. Dupuis, G.I. Fann, R.J. Harrison, J.L. Ju, J.A. Nichols, J. Nieplocha, T.P. Straatsma, T.L. Windus, A.T. Wong, Comp. Phys. Comm., 2000, 128, 260-283.
"Internet for the Chemist." K. Flurchick, M. Hurley, J.K. Labanowski, G. Lushington, and T.L. Windus, in preparation for "Computational chemistry : reviews of current trends." Vol. 3, ed. Jerzy Leszczynski, World Scientific 1999.
"6-31G* Basis Set for Atoms K through Zn." V.A. Rassolov, J.A. Pople, M.A. Ratner, T.L. Windus, J. Chem. Phys., 1998, 109, 1223-1229.
"Conformational Study of the Influence of Vibrations on Conduction in Molecular Wires." M. Olson, Y. Mao, T.L. Windus, M. Kemp, M.A. Ratner, N. Leon, V. Mujica, J. Phys. Chem. B, 1998, 102, 941-947. DOI:10.1021/jp972940k
"Parallel Processing with the Ab Initio Program GAMESS." T.L. Windus, M.W. Schmidt, and M.S. Gordon, Toward Teraflop Computing and New Grand Challenge Applications, Eds. Rajiv K. Kalia and Priya Vashishta, 1995, Nova Science Publishers, Inc., Commack, NY, 189-203.
"Pinnacle: An Approach Toward Object Oriented Quantum Chemistry." T.L. Windus and J.A. Pople, Int. J. Quantum Chem. Symp. Proc., 1995, 29, 485-495.
"Structural Trends in Silicon Atranes." M.W. Schmidt, T.L. Windus, and M.S. Gordon, J. Am. Chem. Soc., 1995, 117, 7480-7486. DOI:10.1021/ja00133a020
"Parallel Implementation of the Electronic Structure Code GAMESS." T.L. Windus, M.W. Schmidt, and M.S. Gordon, ACS Symposium Monograph on Parallel Computing in Chemistry, 1995, 592, 16-28. DOI:10.1021/bk-1995-0592.ch002
"Applications of Parallel GAMESS." K.K. Baldridge, M.S. Gordon, J.H. Jensen, N. Matsunaga, M.W. Schmidt, T.L. Windus, J.A. Boatz, and T.R. Cundari, ACS Symposium Monograph on Parallel Computing in Chemistry, 1995, 592, 29-46. DOI:10.1021/bk-1995-0592.ch003
"Theoretical Investigation of Azaphosphatrane Bases." T.L. Windus, M.W. Schmidt, and M.S. Gordon, J. Am. Chem. Soc., 1994, 116, 11449-11455. DOI:10.1021/ja00104a026
"Parallel Algorithm for Integral Transformations and GUGA MCSCF." T.L. Windus, M.W. Schmidt, and M.S. Gordon, Theor. Chim. Acta, 1994, 89, 77-88.
"Theoretical Study of Pseudorotation of Pentacoordinated Silicon Anions: SiH5-nXn- (X = F, Cl)." T.L. Windus, M.S. Gordon, L.P. Davis, and L.W. Burggraf, J. Am. Chem. Soc., 1994, 116, 3568-3579. DOI:10.1021/ja00087a050
"Parallel Algorithm for SCF Analytic Hessians I. Small Scale Algorithm." T.L. Windus, M.W. Schmidt, and M.S. Gordon, Chem. Phys. Lett., 1993, 216,375-379.
"Parallel Computing with GAMESS." M.S. Gordon, T.L. Windus, M.W. Schmidt, and N. Matsunaga, CSCC Update, 1993, 13, 6-8.
"General Atomic and Molecular Electronic Structure System GAMESS." M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S. Su, T.L. Windus, M. Dupuis, and J.A. Montgomery, Jr., J. Comp. Chem., 1993, 11, 1347-1363.
"Pi-Bond Strengths of H2X=YH2: X = Ge or Sn, and Y = C, Si, Ge, or Sn." T.L. Windus and M.S. Gordon, J. Am. Chem. Soc., 1992, 114, 9559-9568 DOI:10.1021/ja00050a040
"A Detailed Analysis of Pseudorotation in PH4." T.L. Windus and M.S. Gordon, Theor. Chim. Acta, 1992, 83, 21-30.
"Hypercoordination in Group IV MH5 and MH5-." M.T. Carroll, M.S. Gordon, and T.L. Windus, Inorg. Chem., 1992, 31, 825-829. DOI:10.1021/ic00031a026
"A New Twist on Pseudorotation." T.L. Windus, M.S. Gordon, L.W. Burggraf, and L.P. Davis, J. Am. Chem. Soc., 1991, 113, 4356-4357. DOI:10.1021/ja00011a063
"Theoretical Study of Pseudorotation of Pentacoordinated Silicon Anions. 1: The Prototypical SiH5." M.S. Gordon, T.L. Windus, L.P. Davis, and L.W. Burggraf, J. Am. Chem. Soc., 1990, 112, 7167-7171. DOI:10.1021/ja00176a014