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Theresa L. Windus

Iowa State University

39H-index
258Paper Count
3.8WCitation Count
Published Papers 75
Publication Date
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Unraveling the solvation phenomena of Ln3+ cations in room-temperature ionic liquids: A computational study
errJournal of Molecular Liquids
IF5.2
err2025-11-15
err0
PREAI
errTamalika Ash; W.K.B. Sandaruwani T. Fernando; Theresa L. Windus
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VENUSpy: A Chemical Dynamics Simulation Program in the Era of Machine Learning and Exascale Computing
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-10-01
err0
PREAI
errFujioka, Kazuumi; Richard, Ryan; Waldrop, Jonathan; Luo, Yuheng; Windus, Theresa L.; Sun, Rui
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A Platform Approach for Designing Sustainable Indole Thiosemicarbazone Corrosion Inhibitors with Enhanced Adsorption Properties
errLANGMUIR
IF3.9
err2025-03-01
err0
PREAI
errKoushik, A. K. S.; Finley, Demetrius; Intan, Nadia N.; Showman, Lucas J.; Podolak, Kyle; Crandall, Zachery; Windus, Theresa L.; Pfaendtner, Jim; Waldvogel, Siegfried R.; Kraus, George A.; Tessonnier, Jean-Philippe
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Projector-Based Quantum Embedding Study of Iron Complexes
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2025-01-29
err0
PREAI
errWaldrop, Jonathan M.; Panyala, Ajay; Mejia-Rodriguez, Daniel; Windus, Theresa L.; Govind, Niranjan
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Using Diglycolamide Extractants in an Imidazolium-Based Ionic Liquid for Rare Earth Element Extraction and Recovery
errACS OMEGA
IF4.3
err2024-09-10
err0
errOAAI
errHsieh, Shu-An; Ash, Tamalika; Windus, Theresa L.; Jing, Dapeng; Prozorov, Tanya; Anderson, Jared L.
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DFT Analysis of the Binding of Rare Earth Nitrates at Internal and External Surfaces of MCM-22
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2024-04-04
err2
PREAI
errHan, Yong; Ash, Tamalika; Chatterjee, Puranjan; Huang, Wenyu; Windus, Theresa L.; Evans, James W.
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CMaize: Simplifying inter-package modularity from the build up
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-03-06
err0
errOAAI
errCrandall, Zachery; Windus, Theresa L.; Richard, Ryan M.
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Prediction of stability constants of metal-ligand complexes by machine learning for the design of ligands with optimal metal ion selectivity
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-01-29
err2
PREAI
errZahariev, Federico; Ash, Tamalika; Karunaratne, Erandika; Stender, Erin; Gordon, Mark S.; Windus, Theresa L.; Perez Garcia, Marilu
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DFT-based investigation of solvation of Nd(III)/Yb(III) cations in room-temperature ionic-liquid
errJOURNAL OF MOLECULAR LIQUIDS
IF5.2
err2024-01-01
err0
errOAAI
errAsh, Tamalika; Windus, Theresa L.
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Special Topic on High Performance Computing in Chemical Physics
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-12-01
err0
errOAAI
errStraatsma, Tjerk P.; Windus, Theresa L.; Nakajima, Takahito
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A Perspective on Sustainable Computational Chemistry Software Development and Integration
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-09-28
err22
errOAAI
errDi Felice, Rosa; Mayes, Maricris L.; Richard, Ryan M.; Williams-Young, David B.; Chan, Garnet Kin-Lic; de Jong, Wibe A.; Govind, Niranjan; Head-Gordon, Martin; Hermes, Matthew R.; Kowalski, Karol; Li, Xiaosong; Lischka, Hans; Mueller, Karl T.; Mutlu, Erdal; Niklasson, Anders M. N.; Pederson, Mark R.; Peng, Bo; Shepard, Ron; Valeev, Edward F.; van Schilfgaarde, Mark; Vlaisavljevich, Bess; Windus, Theresa L.; Xantheas, Sotiris S.; Zhang, Xing; Zimmerman, Paul M.
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Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-06-16
err13
errOAAI
errWilliams-Young, David B.; Asadchev, Andrey; Popovici, Doru Thom; Clark, David; Waldrop, Jonathan; Windus, Theresa L.; Valeev, Edward F.; de Jong, Wibe A.
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PluginPlay: Enabling exascale scientific software one module at a time
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-05-12
err5
errOAAI
errRichard, Ryan M. M.; Keipert, Kristopher; Waldrop, Jonathan; Keceli, Murat; Williams-Young, David; Bair, Raymond; Boschen, Jeffery; Crandall, Zachery; Gasperich, Kevin; Mahmud, Quazi Ishtiaque; Panyala, Ajay; Valeev, Edward; van Dam, Hubertus; de Jong, Wibe A. A.; Windus, Theresa L. L.
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Rxn Rover: automation of chemical reactions with user-friendly, modular software
errREACTION CHEMISTRY & ENGINEERING
IF3.1
err2022-01-01
err8
errOAAI
errCrandall, Zachery; Basemann, Kevin; Qi, Long; Windus, Theresa L.
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Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2021-11-22
err29
errOAAI
errSmith, Daniel G. A.; Lolinco, Annabelle T.; Glick, Zachary L.; Lee, Jiyoung; Alenaizan, Asem; Barnes, Taylor A.; Borca, Carlos H.; Di Remigio, Roberto; Dotson, David L.; Ehlert, Sebastian; Heide, Alexander G.; Herbst, Michael F.; Hermann, Jan; Hicks, Colton B.; Horton, Joshua T.; Hurtado, Adrian G.; Kraus, Peter; Kruse, Holger; Lee, Sebastian J. R.; Misiewicz, Jonathon P.; Naden, Levi N.; Ramezanghorbani, Farhad; Scheurer, Maximilian; Schriber, Jeffrey B.; Simmonett, Andrew C.; Steinmetzer, Johannes; Wagner, Jeffrey R.; Ward, Logan; Welborn, Matthew; Altarawy, Doaa; Anwar, Jamshed; Chodera, John D.; Dreuw, Andreas; Kulik, Heather J.; Liu, Fang; Martinez, Todd J.; Matthews, Devin A.; Schaefer, Henry F., III; Sponer, Jiri; Turney, Justin M.; Wang, Lee-Ping; De Silva, Nuwan; King, Rollin A.; Stanton, John F.; Gordon, Mark S.; Windus, Theresa L.; Sherrill, C. David; Burns, Lori A.
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Direct Synthesis of the Phenanthroviridone Skeleton Using a Highly Regioselective Nitroquinone Diels-Alder Reaction
errACS OMEGA
IF4.3
err2020-04-17
err2
errOAAI
errYu, Huangchao; Fought, Ellie L.; Windus, Theresa L.; Kraus, George A.
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Molecular Recognition at Mineral Interfaces: Implications for the Beneficiation of Rare Earth Ores
errACS APPLIED MATERIALS & INTERFACES
IF8.2
err2020-03-17
err23
errOAAI
errSutton, Jonathan E.; Roy, Santanu; Chowdhury, Azhad U.; Wu, Lili; Wanhala, Anna K.; De Silva, Nuwan; Jansone-Popova, Santa; Hay, Benjamin P.; Cheshire, Michael C.; Windus, Theresa L.; Stack, Andrew G.; Navrotsky, Alexandra; Moyer, Bruce A.; Doughty, Benjamin; Bryantsev, Vyacheslav S.
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Exascale applications: skin in the game
errPHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
IF3.7
err2020-01-20
err83
errOAAI
errAlexander, Francis; Almgren, Ann; Bell, John; Bhattacharjee, Amitava; Chen, Jacqueline; Colella, Phil; Daniel, David; DeSlippe, Jack; Diachin, Lori; Draeger, Erik; Dubey, Anshu; Dunning, Thom; Evans, Thomas; Foster, Ian; Francois, Marianne; Germann, Tim; Gordon, Mark; Habib, Salman; Halappanavar, Mahantesh; Hamilton, Steven; Hart, William; Huang, Zhenyu (Henry); Hungerford, Aimee; Kasen, Daniel; Kent, Paul R. C.; Kolev, Tzanio; Kothe, Douglas B.; Kronfeld, Andreas; Luo, Ye; Mackenzie, Paul; McCallen, David; Messer, Bronson; Mniszewski, Sue; Oehmen, Chris; Perazzo, Amedeo; Perez, Danny; Richards, David; Rider, William J.; Rieben, Rob; Roche, Kenneth; Siegel, Andrew; Sprague, Michael; Steefel, Carl; Stevens, Rick; Syamlal, Madhava; Taylor, Mark; Turner, John; Vay, Jean-Luc; Voter, Artur F.; Windus, Theresa L.; Yelick, Katherine
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Rationally designed rare earth separation by selective oxalate solubilization
errCHEMICAL COMMUNICATIONS
IF4.2
err2020-01-01
err27
errOAAI
errProdius, Denis; Klocke, Matthew; Smetana, Volodymyr; Alammar, Tarek; Garcia, Marilu Perez; Windus, Theresa L.; Nlebedim, Ikenna C.; Mudring, Anja-Verena
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New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2019-10-10
err1.6K
PREAI
errPritchard, Benjamin P.; Altarawy, Doaa; Didier, Brett; Gibson, Tara D.; Windus, Theresa L.
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Research Directions

No research directions
Co-authors
Cooperation Journals
J
John A. Pople
H-index: 142 · Papers: 735
M
Mark A. Ratner
H-index: 140 · Papers: 1.3K
M
Martin Head‐Gordon
H-index: 130 · Papers: 1.0K
H
Henry F. Schaefer
H-index: 128 · Papers: 2.2K
I
Ian Foster
H-index: 124 · Papers: 1.4K
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