Theresa L. Windus

Iowa State University — United States

Materials Science · Physical Sciences

39h-index37.9kcitations252works2.62yr avg
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Research Topics

X-ray Diffraction in Crystallography(59), Crystallization and Solubility Studies(58), Advanced Chemical Physics Studies(54), Scientific Computing and Data Management(25), Machine Learning in Materials Science(24)

Publications252 total

Unraveling the solvation phenomena of Ln3+ cations in room-temperature ionic liquids: A computational study
Journal of Molecular Liquids·2025
VENUSpy: A Chemical Dynamics Simulation Program in the Era of Machine Learning and Exascale Computing
Journal of Chemical Theory and Computation·2025
VENUSpy: A Chemical Dynamics Simulation Program in the Era of Machine Learning and Exascale Computing
2025Open Access
Chemist: A Domain-Specific Language by Chemists for Chemists
The Journal of Physical Chemistry A·2025Open Access
A Platform Approach for Designing Sustainable Indole Thiosemicarbazone Corrosion Inhibitors with Enhanced Adsorption Properties
Langmuir·2025· 2 citedOpen Access
Projector‐Based Quantum Embedding Study of Iron Complexes
Journal of Computational Chemistry·2025· 2 citedOpen Access
DFT investigation of the impact of inner-sphere water molecules on RE nitrate binding to internal pore and external surface of MCM-22
Physical Chemistry Chemical Physics·2024· 1 citedOpen Access
Using Diglycolamide Extractants in an Imidazolium-Based Ionic Liquid for Rare Earth Element Extraction and Recovery
ACS Omega·2024· 3 citedOpen Access
Roadmap on methods and software for electronic structure based simulations in chemistry and materials
Electronic Structure·2024· 12 citedOpen Access
DFT Analysis of the Binding of Rare Earth Nitrates at Internal and External Surfaces of MCM-22
The Journal of Physical Chemistry C·2024· 3 citedOpen Access
CMaize: Simplifying inter-package modularity from the build up
The Journal of Chemical Physics·2024· 1 citedOpen Access
Prediction of stability constants of metal–ligand complexes by machine learning for the design of ligands with optimal metal ion selectivity
The Journal of Chemical Physics·2024· 7 citedOpen Access
Reactions of Mixed Natural Acids and Esters in Acidic Media
2023
Special Topic on High Performance Computing in Chemical Physics
The Journal of Chemical Physics·2023Open Access
DFT-based investigation of solvation of Nd(III)/Yb(III) cations in room-temperature ionic-liquid
Journal of Molecular Liquids·2023· 1 citedOpen Access
DFT-based investigation of solvation of Nd(III)/Yb(III) cations in room-temperature ionic-liquid
2023· 1 citedOpen Access
A Perspective on Sustainable Computational Chemistry Software Development and Integration
Journal of Chemical Theory and Computation·2023· 39 citedOpen Access
CMakePPLang: An object-oriented extension toCMake
The Journal of Open Source Software·2023· 1 citedOpen Access
Electronic Rearrangement in Steps of Reductive Elimination of Polar Electrophiles Leads to Refinement of Redox Events
Organometallics·2023· 2 citedOpen Access
Roadmap on electronic structure codes in the exascale era
Modelling and Simulation in Materials Science and Engineering·2023· 68 citedOpen Access
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Frequent Co-authors

Mark S. Gordon(8), Wibe A. de Jong(7), Karol Kowalski(5), Jarek Nieplocha(5), Mark S. Gordon(5), Edoardo Aprà(4), Karen Schuchardt(4), Brett Didier(4), Robert J. Harrison(4), David A. Dixon(4), Yuri Alexeev(4), Michael W. Schmidt(3), Eric J. Bylaska(3), Niranjan Govind(3), Tjerk P. Straatsma(3), Doaa Altarawy(3), Upakarasamy Lourderaj(3), William L. Hase(3), So Hirata(3), Aaron D. Sadow(3)