Theresa L Windus

Publication Activity (10 Years)

Years Active: 2017-2023
Publications (10 Years): 14

Top Topics

Quality Improvement

Molecular Dynamics

Top Venues

The journal of physical chemistry. A

The Journal of chemical physics

Chemical reviews

Journal of chemical information and modeling

This page only lists publications with an associated author ORCID identifier.

Publications

Ryan M Richard, Kristopher Keipert, Jonathan M Waldrop, Murat Keçeli, David B Williams-Young, Raymond Bair, Jeffery Boschen, Zachery Crandall, Kevin Gasperich, Quazi Ishtiaque Mahmud, Ajay Panyala, Edward F Valeev, Hubertus J J van Dam, Wibe A de Jong, Theresa L Windus
PluginPlay: Enabling exascale scientific software one module at a time. The Journal of chemical physics 158 (18) (2023)
David B Williams-Young, Andrey Asadchev, Doru Thom Popovici, David Clark, Jonathan M Waldrop, Theresa L Windus, Edward F Valeev, Wibe A de Jong
Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory. The Journal of chemical physics 158 (23) (2023)
Rosa Di Felice, Maricris L Mayes, Ryan M Richard, David B Williams-Young, Garnet Kin-Lic Chan, Wibe A de Jong, Niranjan Govind, Martin Head-Gordon, Matthew R Hermes, Karol Kowalski, Xiaosong Li, Hans Lischka, Karl T Mueller, Erdal Mutlu, Anders M N Niklasson, Mark R Pederson, Bo Peng, Ron Shepard, Edward F Valeev, Mark van Schilfgaarde, Bess Vlaisavljevich, Theresa L Windus, Sotiris S Xantheas, Xing Zhang, Paul M Zimmerman
A Perspective on Sustainable Computational Chemistry Software Development and Integration. Journal of chemical theory and computation (2023)
Jonathan M Waldrop, Theresa L Windus, Niranjan Govind
Projector-Based Quantum Embedding for Molecular Systems: An Investigation of Three Partitioning Approaches. The journal of physical chemistry. A 125 (29) (2021)
Daniel G A Smith, Annabelle T Lolinco, Zachary L Glick, Jiyoung Lee, Asem Alenaizan, Taylor A Barnes, Carlos H Borca, Roberto Di Remigio, David L Dotson, Sebastian Ehlert, Alexander G Heide, Michael F Herbst, Jan Hermann, Colton B Hicks, Joshua T Horton, Adrian G Hurtado, Peter Kraus, Holger Kruse, Sebastian J R Lee, Jonathon P Misiewicz, Levi N Naden, Farhad Ramezanghorbani, Maximilian Scheurer, Jeffrey B Schriber, Andrew C Simmonett, Johannes Steinmetzer, Jeffrey R Wagner, Logan Ward, Matthew Welborn, Doaa Altarawy, Jamshed Anwar, John D Chodera, Andreas Dreuw, Heather J Kulik, Fang Liu, Todd J Martinez, Devin A Matthews, Henry F Schaefer, Jiřı Šponer, Justin M Turney, Lee-Ping Wang, Nuwan De Silva, Rollin A King, John F Stanton, Mark S Gordon, Theresa L Windus, C David Sherrill, Lori A Burns
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs. The Journal of chemical physics 155 (20) (2021)
Peter M Spurgeon, Da-Jiang Liu, Theresa L Windus, James W Evans, Patricia A Thiel
Enhanced Nanostructure Dynamics on Au(111) with Adsorbed Sulfur due to Au-S Complex Formation. Chemphyschem : a European journal of chemical physics and physical chemistry 22 (4) (2021)
Mark S Gordon, Theresa L Windus
Editorial: Modern Architectures and Their Impact on Electronic Structure Theory. Chemical reviews 120 (17) (2021)
Karol Kowalski, Raymond Bair, Nicholas P Bauman, Jeffery S Boschen, Eric J Bylaska, Jeff Daily, Wibe A de Jong, Thom H Dunning, Niranjan Govind, Robert J Harrison, Murat Keçeli, Kristopher Keipert, Sriram Krishnamoorthy, Suraj Kumar, Erdal Mutlu, Bruce Palmer, Ajay Panyala, Bo Peng, Ryan M Richard, T P Straatsma, Peter V Sushko, Edward F Valeev, Marat Valiev, Hubertus J J van Dam, Jonathan M Waldrop, David B Williams-Young, Chao Yang, Marcin Zalewski, Theresa L Windus
From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape. Chemical reviews 121 (8) (2021)
Jonathan E Sutton, Santanu Roy, Azhad U Chowdhury, Lili Wu, Anna K Wanhala, Nuwan De Silva, Santa Jansone-Popova, Benjamin P Hay, Michael C Cheshire, Theresa L Windus, Andrew G Stack, Alexandra Navrotsky, Bruce A Moyer, Benjamin Doughty, Vyacheslav S Bryantsev
Molecular Recognition at Mineral Interfaces: Implications for the Beneficiation of Rare Earth Ores. ACS applied materials & interfaces 12 (14) (2020)
Theresa L Windus, Kim K Baldridge, Michael W Schmidt, Christine M Aikens
Preface: Mark S. Gordon. The journal of physical chemistry. A 121 (14) (2019)
Benjamin P Pritchard, Doaa Altarawy, Brett Didier, Tara D Gibson, Theresa L Windus
New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community. Journal of chemical information and modeling 59 (11) (2019)
Jeffery S Boschen, Daniel Theis, Klaus Ruedenberg, Theresa L Windus
Correlation Energy Extrapolation by Many-Body Expansion. The journal of physical chemistry. A 121 (4) (2017)
Marilú Pérez García, Theresa L Windus
Computational Study of the Malonic Acid Tautomerization Products in Highly Concentrated Particles. The journal of physical chemistry. A 121 (11) (2017)
Federico Zahariev, Nuwan De Silva, Mark S Gordon, Theresa L Windus, Marilú Pérez García
ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data. Journal of chemical information and modeling 57 (3) (2017)