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Theresa L. Windus - Publications

Affiliations: 
Chemistry Iowa State University, Ames, IA, United States 
Area:
Physical Chemistry, Inorganic Chemistry
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52 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Kowalski K, Bair R, Bauman NP, Boschen JS, Bylaska EJ, Daily J, de Jong WA, Dunning T, Govind N, Harrison RJ, Keçeli M, Keipert K, Krishnamoorthy S, Kumar S, Mutlu E, ... ... Windus TL, et al. From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape. Chemical Reviews. PMID 33788546 DOI: 10.1021/acs.chemrev.0c00998  0.577
2020 Aprà E, Bylaska EJ, de Jong WA, Govind N, Kowalski K, Straatsma TP, Valiev M, van Dam HJJ, Alexeev Y, Anchell J, Anisimov V, Aquino FW, Atta-Fynn R, Autschbach J, Bauman NP, ... ... Windus TL, et al. NWChem: Past, present, and future. The Journal of Chemical Physics. 152: 184102. PMID 32414274 DOI: 10.1063/5.0004997  0.625
2020 Alexander F, Almgren A, Bell J, Bhattacharjee A, Chen J, Colella P, Daniel D, DeSlippe J, Diachin L, Draeger E, Dubey A, Dunning T, Evans T, Foster I, Francois M, ... ... Windus TL, et al. Exascale applications: skin in the game. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 378: 20190056. PMID 31955678 DOI: 10.1098/Rsta.2019.0056  0.334
2018 Krylov A, Windus TL, Barnes T, Marin-Rimoldi E, Nash JA, Pritchard B, Smith DGA, Altarawy D, Saxe P, Clementi C, Crawford TD, Harrison RJ, Jha S, Pande VS, Head-Gordon T. Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science. The Journal of Chemical Physics. 149: 180901. PMID 30441927 DOI: 10.1063/1.5052551  0.335
2018 Schmidt BM, Ho H, Basemann K, Ellern A, Windus TL, Sadow AD. Redox Chemistry of Bis(oxazolinyl)cyclopentadienyl and -fluorenyl Rhodium and Iridium Organometallic Compounds Organometallics. 37: 4055-4069. DOI: 10.1021/Acs.Organomet.8B00626  0.315
2017 Boschen JS, Theis D, Ruedenberg K, Windus TL. Correlation Energy Extrapolation by Many-Body Expansion. The Journal of Physical Chemistry. A. PMID 28068093 DOI: 10.1021/Acs.Jpca.6B10953  0.352
2017 Lee J, Boschen JS, Windus TL, Thiel PA, Liu D. Stabilization of X–Au–X Complexes on the Au(111) Surface: A Theoretical Investigation and Comparison of X = S, Cl, CH3S, and SiH3S The Journal of Physical Chemistry C. 121: 3870-3879. DOI: 10.1021/Acs.Jpcc.6B11120  0.31
2016 McCann BW, Silva N, Windus TL, Gordon MS, Moyer BA, Bryantsev VS, Hay BP. Computer-Aided Molecular Design of Bis-phosphine Oxide Lanthanide Extractants. Inorganic Chemistry. PMID 26883005 DOI: 10.1021/Acs.Inorgchem.5B02995  0.33
2015 Schmidt MW, Hull EA, Windus TL. Valence Virtual Orbitals: An Unambiguous ab Initio Quantification of the LUMO Concept. The Journal of Physical Chemistry. A. 119: 10408-27. PMID 26430954 DOI: 10.1021/Acs.Jpca.5B06893  0.335
2015 Fought EL, Chatterjee S, Windus TL, Chen JS. Computational and NMR Spectroscopic Evidence for Stereochemistry-Dependent Conformations of 2,2,6,6-Tetramethylpiperidinyl-Masked 1,2-Diols. The Journal of Organic Chemistry. PMID 26427992 DOI: 10.1021/Acs.Joc.5B01516  0.303
2015 Hull EA, West AC, Pestovsky O, Kristian KE, Ellern A, Dunne JF, Carraher JM, Bakac A, Windus TL. UV-visible spectroscopy of macrocyclic alkyl, nitrosyl and halide complexes of cobalt and rhodium. Experiment and calculation. Dalton Transactions (Cambridge, England : 2003). 44: 3811-6. PMID 25609399 DOI: 10.1039/C4Dt03143A  0.545
2014 Roskop LB, Kong L, Valeev EF, Gordon MS, Windus TL. Assessment of Perturbative Explicitly Correlated Methods for Prototypes of Multiconfiguration Electronic Structure. Journal of Chemical Theory and Computation. 10: 90-101. PMID 26579894 DOI: 10.1021/Ct4006773  0.331
2014 Dieterich JM, Krisiloff DB, Gaenko A, Libisch F, Windus TL, Gordon MS, Carter EA. Shared-memory parallelization of a local correlation multi-reference CI program Computer Physics Communications. 185: 3175-3188. DOI: 10.1016/J.Cpc.2014.08.016  0.323
2014 Lourderaj U, Sun R, Kohale SC, Barnes GL, De Jong WA, Windus TL, Hase WL. The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory Computer Physics Communications. 185: 1074-1080. DOI: 10.1016/J.Cpc.2013.11.011  0.341
2014 West AC, Barbatti M, Lischka H, Windus TL. Nonadiabatic dynamics study of methaniminium with ORMAS: Challenges of incomplete active spaces in dynamics simulations Computational and Theoretical Chemistry. 1040: 158-166. DOI: 10.1016/J.Comptc.2014.03.015  0.539
2014 Boschen JS, Theis D, Ruedenberg K, Windus TL. Accurate ab initio potential energy curves and spectroscopic properties of the four lowest singlet states of C2 Theoretical Chemistry Accounts. 133: 1-12. DOI: 10.1007/S00214-013-1425-X  0.337
2013 Gaenko A, Windus TL, Sosonkina M, Gordon MS. Design and Implementation of Scientific Software Components to Enable Multiscale Modeling: The Effective Fragment Potential (QM/EFP) Method. Journal of Chemical Theory and Computation. 9: 222-31. PMID 26589025 DOI: 10.1021/Ct300614Z  0.312
2012 Fletcher GD, Fedorov DG, Pruitt SR, Windus TL, Gordon MS. Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method. Journal of Chemical Theory and Computation. 8: 75-9. PMID 26592869 DOI: 10.1021/Ct200548V  0.324
2012 Sun R, Park K, de Jong WA, Lischka H, Windus TL, Hase WL. Direct dynamics simulation of dioxetane formation and decomposition via the singlet ·O-O-CH2-CH2· biradical: non-RRKM dynamics. The Journal of Chemical Physics. 137: 044305. PMID 22852616 DOI: 10.1063/1.4736843  0.339
2012 West AC, Lynch JD, Sellner B, Lischka H, Hase WL, Windus TL. O + C2H4 potential energy surface: Lowest-lying singlet at the multireference level Theoretical Chemistry Accounts. 131: 1-14. DOI: 10.1007/S00214-012-1279-7  0.565
2012 West AC, Windus TL. Can ORMAS be used for nonadiabatic coupling calculations? SiCH 4 and butadiene contours Theoretical Chemistry Accounts. 131: 1-11. DOI: 10.1007/S00214-012-1251-6  0.556
2012 West AC, Lynch JD, Sellner B, Lischka H, Hase WL, Windus TL. O + C 2H 4 potential energy surface: Excited states and biradicals at the multireference level Theoretical Chemistry Accounts. 131: 1-15. DOI: 10.1007/S00214-012-1123-0  0.577
2010 Park K, West A, Raheja E, Sellner B, Lischka H, Windus TL, Hase WL. Singlet and triplet potential surfaces for the O2+C2H4 reaction. The Journal of Chemical Physics. 133: 184306. PMID 21073222 DOI: 10.1063/1.3490480  0.558
2010 Schoendorff G, de Jong WA, Gordon MS, Windus TL. Gas phase computational studies on the competition between nitrile and water ligands in uranyl complexes. The Journal of Physical Chemistry. A. 114: 8902-12. PMID 20608719 DOI: 10.1021/Jp103227X  0.305
2010 Kraus GA, Jeon I, Mengwasser J, West AC, Windus TL. Selective metalation of 4,6-dibromoresorcinol dimethyl ether with LiTMP Synlett. 1955-1958. DOI: 10.1055/S-0030-1258135  0.483
2010 Valiev M, Bylaska EJ, Govind N, Kowalski K, Straatsma TP, Van Dam HJJ, Wang D, Nieplocha J, Apra E, Windus TL, De Jong WA. NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations Computer Physics Communications. 181: 1477-1489. DOI: 10.1016/J.Cpc.2010.04.018  0.612
2009 West AC, Kretchmer JS, Sellner B, Park K, Hase WL, Lischka H, Windus TL. O((3)P) + C(2)H(4) potential energy surface: study at the multireference level. The Journal of Physical Chemistry. A. 113: 12663-74. PMID 19824670 DOI: 10.1021/Jp905070Z  0.57
2009 Windus TL, Bylaska EJ, Tsemekhman K, Andzelm J, Govind N. Computational nanoscience with NWChem Journal of Computational and Theoretical Nanoscience. 6: 1297-1304. DOI: 10.1166/Jctn.2009.1178  0.595
2009 Pawlikowski AV, Gray TS, Schoendorff G, Baird B, Ellern A, Windus TL, Sadow AD. Structure, bonding, and ligand-based reactions of zwitterionic boratoiridium(I) complexes with oxazolinyl scorpionate ligands Inorganica Chimica Acta. 362: 4517-4525. DOI: 10.1016/J.Ica.2009.06.017  0.334
2008 Kenny JP, Janssen CL, Valeev EF, Windus TL. Components for integral evaluation in quantum chemistry Journal of Computational Chemistry. 29: 562-577. PMID 17721922 DOI: 10.1002/Jcc.20815  0.328
2008 Kenny JP, Janssen CL, Gordon MS, Sosonkina M, Windus TL. A component approach to collaborative scientific software development: Tools and techniques utilized by the Quantum Chemistry Science Application Partnership Scientific Programming. 16: 287-296. DOI: 10.1155/2008/486876  0.314
2007 López JG, Vayner G, Lourderaj U, Addepalli SV, Kato S, deJong WA, Windus TL, Hase WL. A direct dynamics trajectory study of F- + CH(3)OOH reactive collisions reveals a major non-IRC reaction path. Journal of the American Chemical Society. 129: 9976-85. PMID 17658801 DOI: 10.1021/Ja0717360  0.317
2007 Alexeev Y, Schmidt MW, Windus TL, Gordon MS. A parallel distributed data CPHF algorithm for analytic Hessians. Journal of Computational Chemistry. 28: 1685-94. PMID 17342719 DOI: 10.1002/Jcc.20633  0.302
2006 Tasić U, Alexeev Y, Vayner G, Crawford TD, Windus TL, Hase WL. Ab initio and analytic intermolecular potentials for Ar-CH(3)OH. Physical Chemistry Chemical Physics : Pccp. 8: 4678-84. PMID 17047766 DOI: 10.1039/B609743J  0.347
2006 Vayner G, Alexeev Y, Wang J, Windus TL, Hase WL. Ab initio and analytic intermolecular potentials for Ar-CF4. The Journal of Physical Chemistry. A. 110: 3174-8. PMID 16509641 DOI: 10.1021/Jp054592P  0.304
2006 Piecuch P, Hirata S, Kowalski K, Fan PD, Windus TL. Automated derivation and parallel computer implementation of renormalized and active-space coupled-cluster methods International Journal of Quantum Chemistry. 106: 79-97. DOI: 10.1002/Qua.20753  0.353
2005 Pollack L, Windus TL, de Jong WA, Dixon DA. Thermodynamic properties of the C5, C6, and C8 n-alkanes from ab initio electronic structure theory. The Journal of Physical Chemistry. A. 109: 6934-8. PMID 16834051 DOI: 10.1021/Jp044564R  0.37
2005 de Jong WA, Aprà E, Windus TL, Nichols JA, Harrison RJ, Gutowski KE, Dixon DA. Complexation of the carbonate, nitrate, and acetate anions with the uranyl dication: density functional studies with relativistic effective core potentials. The Journal of Physical Chemistry. A. 109: 11568-77. PMID 16354049 DOI: 10.1021/Jp0541462  0.31
2005 Sun L, Peterson KA, Alexeev Y, Windus T, Kindt J, Hase WL. Effect of the Ar-Ni(s) potential on the cross section for Ar+CH4/Ni{111} collision-induced desorption and the need for a more accurate CH4/Ni{111} potential. The Journal of Chemical Physics. 122: 44704. PMID 15740280 DOI: 10.1063/1.1829993  0.302
2005 Alexeev Y, Windus TL, Zhan CG, Dixon DA. Accurate heats of formation and acidities for H3PO4, H2so4, and H2CO3 from Ab initio electronic structure calculations International Journal of Quantum Chemistry. 102: 775-784. DOI: 10.1002/Qua.20359  0.304
2004 Kenny JP, Benson SJ, Alexeev Y, Sarich J, Janssen CL, McInnes LC, Krishnan M, Nieplocha J, Jurrus E, Fahlstrom C, Windus TL. Component-based integration of chemistry and optimization software. Journal of Computational Chemistry. 25: 1717-25. PMID 15362128 DOI: 10.1002/Jcc.20091  0.316
2004 Gdanitz RJ, Cardoen W, Windus TL, Simons J. Very Large Scale Computations of the Free Energies of Eight Low-Lying Structures of Arginine in the Gas Phase Journal of Physical Chemistry A. 108: 515-518. DOI: 10.1021/Jp036852D  0.353
2004 Bylaska EJ, Dixon DA, Felmy AR, Aprà E, Windus TL, Zhan CG, Tratnyek PG. The energetics of the hydrogenolysis, dehydrohalogenation, and hydrolysis of 4,4′-Dichloro-diphenyl-trichloroethane from ab initio electronic structure theory Journal of Physical Chemistry A. 108: 5883-5893. DOI: 10.1021/Jp0312316  0.603
2003 Hirata S, Zhan CG, Aprà E, Windus TL, Dixon DA. A New, Self-Contained Asymptotic Correction Scheme to Exchange-Correlation Potentials for Time-Dependent Density Functional Theory Journal of Physical Chemistry A. 107: 10154-10158. DOI: 10.1021/Jp035667X  0.354
2003 Aprà E, Bylaska EJ, Dean DJ, Fortunelli A, Gao F, Krstić PS, Wells JC, Windus TL. NWChem for materials science Computational Materials Science. 28: 209-221. DOI: 10.1016/S0927-0256(03)00108-3  0.579
2003 Windus TL, Bylaska EJ, Dupuis M, Hirata S, Pollack L, Smith DM, Straatsma TP, Aprà E. NWChem: New functionality Lecture Notes in Computer Science (Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 2660: 168-177.  0.571
2000 Kendall RA, Aprà E, Bernholdt DE, Bylaska EJ, Dupuis M, Fann GI, Harrison RJ, Ju J, Nichols JA, Nieplocha J, Straatsma TP, Windus TL, Wong AT. High performance computational chemistry: an overview of NWChem a distributed parallel application Computer Physics Communications. 128: 260-283. DOI: 10.1016/S0010-4655(00)00065-5  0.613
1995 Schmidt MW, Windus TL, Gordon MS. Structural trends in silicon atranes Journal of the American Chemical Society. 117: 7480-7486. DOI: 10.1021/Ja00133A020  0.335
1994 Windus TL, Schmidt MW, Gordon MS. Theoretical investigation of azaphosphatrane bases Journal of the American Chemical Society. 116: 11449-11455. DOI: 10.1021/Ja00104A026  0.306
1993 Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su S, Windus TL, Dupuis M, Montgomery JA. General atomic and molecular electronic structure system Journal of Computational Chemistry. 14: 1347-1363. DOI: 10.1002/Jcc.540141112  0.336
1992 Carroll MT, Gordon MS, Windus TL. Hypercoordination in Group IV MH5 and MH5- systems Inorganic Chemistry. 31: 825-829. DOI: 10.1021/Ic00031A026  0.316
1990 Gordon MS, Windus TL, Burggraf LW, Davis LP. Theoretical study of pseudorotation of pentacoordinated silicon anions: the prototypical SiH5- Journal of the American Chemical Society. 112: 7167-7171. DOI: 10.1021/Ja00176A014  0.331
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