Theresa L. Windus

Publication Activity (10 Years)

Years Active: 1993-2023
Publications (10 Years): 9

Top Topics

Shared Memory Multiprocessors

Machine Learning Methods

Computational Chemistry

Top Venues

J. Comput. Chem.

Comput. Phys. Commun.

J. Chem. Inf. Model.

Publications

Zachery Crandall, Blake Mulnix, Branden Butler, Theresa L. Windus, Ryan M. Richard
CMakePPLang: An object-oriented extension to CMake. J. Open Source Softw. 8 (90) (2023)
David B. Williams-Young, Abhishek Bagusetty, Wibe A. de Jong, Douglas Doerfler, Hubertus Johannes Jacobus Van Dam, Álvaro Vázquez-Mayagoitia, Theresa L. Windus, Chao Yang
Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx. Parallel Comput. 108 (2021)
Ellie Fought, Vaibhav Sundriyal, Masha Sosonkina, Theresa L. Windus
Improving efficiency of semi-direct møller-plesset second-order perturbation methods through oversubscription on multiple nodes. J. Comput. Chem. 40 (24) (2019)
Ryan M. Richard, Colleen Bertoni, Jeffery S. Boschen, Kristopher Keipert, Benjamin P. Pritchard, Edward F. Valeev, Robert J. Harrison, Wibe A. de Jong, Theresa L. Windus
Developing a Computational Chemistry Framework for the Exascale Era. Comput. Sci. Eng. 21 (2) (2019)
Benjamin P. Pritchard, Doaa Altarawy, Brett T. Didier, Tara D. Gibson, Theresa L. Windus
New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community. J. Chem. Inf. Model. 59 (11) (2019)
Vaibhav Sundriyal, Ellie Fought, Masha Sosonkina, Theresa L. Windus
Evaluating effects of application based and automatic energy saving strategies on NWChem. SpringSim (HPC) (2017)
Federico Zahariev, Nuwan De Silva, Mark S. Gordon, Theresa L. Windus, Marilu Dick-Perez
ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data. J. Chem. Inf. Model. 57 (3) (2017)
Ellie Fought, Vaibhav Sundriyal, Masha Sosonkina, Theresa L. Windus
Saving time and energy with oversubscription and semi-direct Møller-Plesset second order perturbation methods. J. Comput. Chem. 38 (11) (2017)
Vaibhav Sundriyal, Ellie Fought, Masha Sosonkina, Theresa L. Windus
Power profiling and evaluating the effect of frequency scaling on NWChem. SpringSim (HPS) (2016)
Upakarasamy Lourderaj, Rui Sun, Swapnil C. Kohale, George L. Barnes, Wibe A. de Jong, Theresa L. Windus, William L. Hase
The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory. Comput. Phys. Commun. 185 (3) (2014)
Johannes M. Dieterich, David B. Krisiloff, Alexander Gaenko, Florian Libisch, Theresa L. Windus, Mark S. Gordon, Emily A. Carter
Shared-memory parallelization of a local correlation multi-reference CI program. Comput. Phys. Commun. 185 (12) (2014)
Heike McCraw, Anthony Danalis, Thomas Hérault, George Bosilca, Jack J. Dongarra, Karol Kowalski, Theresa L. Windus
Utilizing dataflow-based execution for coupled cluster methods. CLUSTER (2014)
Humayun Arafat, P. Sadayappan, James Dinan, Sriram Krishnamoorthy, Theresa L. Windus
Load Balancing of Dynamical Nucleation Theory Monte Carlo Simulations through Resource Sharing Barriers. IPDPS (2012)
Marat Valiev, Eric J. Bylaska, Niranjan Govind, Karol Kowalski, Tjerk P. Straatsma, Hubertus Johannes Jacobus Van Dam, D. Wang, Jarek Nieplocha, Edoardo Aprà, Theresa L. Windus, Wibe A. de Jong
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations. Comput. Phys. Commun. 181 (9) (2010)
Li Li, Joseph P. Kenny, Meng-Shiou Wu, Kevin A. Huck, Alexander Gaenko, Mark S. Gordon, Curtis L. Janssen, Lois C. McInnes, Hirotoshi Mori, Heather Netzloff, Boyana Norris, Theresa L. Windus
Adaptive Application Composition in Quantum Chemistry. QoSA (2009)
Lonnie D. Crosby, Shawn M. Kathmann, Theresa L. Windus
Implementation of dynamical nucleation theory with quantum potentials. J. Comput. Chem. 30 (5) (2009)
Teena P. Gulabani, Masha Sosonkina, Mark S. Gordon, Curtis L. Janssen, Joseph P. Kenny, Heather Netzloff, Theresa L. Windus
Development of high performance scientific components for interoperability of computing packages. SpringSim (2009)
Meng-Shiou Wu, Hirotoshi Mori, Jonathan L. Bentz, Theresa L. Windus, Heather Netzloff, Masha Sosonkina, Mark S. Gordon
Constructing a performance database for large-scale quantum chemistry packages. SpringSim (2008)
Joseph P. Kenny, Curtis L. Janssen, Mark S. Gordon, Masha Sosonkina, Theresa L. Windus
A component approach to collaborative scientific software development: Tools and techniques utilized by the Quantum Chemistry Science Application Partnership. Sci. Program. 16 (4) (2008)
Joseph P. Kenny, Curtis L. Janssen, Edward F. Valeev, Theresa L. Windus
Components for integral evaluation in quantum chemistry. J. Comput. Chem. 29 (4) (2007)
Yuri Alexeev, Michael W. Schmidt, Theresa L. Windus, Mark S. Gordon
A parallel distributed data CPHF algorithm for analytic Hessians. J. Comput. Chem. 28 (10) (2007)
Karen Schuchardt, Brett T. Didier, Todd Elsethagen, Lisong Sun, Vidhya Gurumoorthi, Jared Chase, Jun Li, Theresa L. Windus
Basis Set Exchange: A Community Database for Computational Sciences. J. Chem. Inf. Model. 47 (3) (2007)
David E. Bernholdt, Benjamin A. Allan, Robert C. Armstrong, Felipe Bertrand, Kenneth Chiu, Tamara Dahlgren, Kostadin Damevski, Wael R. Elwasif, Thomas Epperly, Madhusudhan Govindaraju, Daniel S. Katz, James Arthur Kohl, Manojkumar Krishnan, Gary Kumfert, Jay Walter Larson, Sophia Lefantzi, Michael J. Lewis, Allen D. Malony, Lois C. McInnes, Jarek Nieplocha, Boyana Norris, Steven G. Parker, Jaideep Ray, Sameer Shende, Theresa L. Windus, Shujia Zhou
A Component Architecture for High-Performance Scientific Computing. Int. J. High Perform. Comput. Appl. 20 (2) (2006)
Joseph P. Kenny, Curtis L. Janssen, Ida M. B. Nielsen, Manojkumar Krishnan, Vidhya Gurumoorthi, Edward F. Valeev, Theresa L. Windus
Poster reception - Component architectures for quantum chemistry: forging new capabilities and insights. SC (2006)
Manojkumar Krishnan, Yuri Alexeev, Theresa L. Windus, Jarek Nieplocha
Multilevel Parallelism in Computational Chemistry using Common Component Architecture and Global Arrays. SC (2005)
James D. Myers, Thomas C. Allison, Sandra Bittner, Brett T. Didier, Michael Frenklach, William H. Green Jr., Yen-Ling Ho, John C. Hewson, Wendy S. Koegler, Carina Lansing, David Leahy, Michael Lee, Renata McCoy, Michael Minkoff, Sandeep Nijsure, Gregor von Laszewski, David Montoya, Luwi Oluwole, Carmen M. Pancerella, Reinhardt Pinzon, William Pitz, Larry A. Rahn, Branko Ruscic, Karen Schuchardt, Eric G. Stephan, Al Wagner, Theresa L. Windus, Christine L. Yang
A Collaborative Informatics Infrastructure for Multi-Scale Science. Clust. Comput. 8 (4) (2005)
Joseph P. Kenny, Steven Benson, Yuri Alexeev, Jason Sarich, Curtis L. Janssen, Lois Curfman McInnes, Manojkumar Krishnan, Jarek Nieplocha, Elizabeth Jurrus, Carl Fahlstrom, Theresa L. Windus
Component-based integration of chemistry and optimization software. J. Comput. Chem. 25 (14) (2004)
James D. Myers, Thomas C. Allison, Sandra Bittner, Brett T. Didier, Michael Frenklach, William H. Green Jr., Yen-Ling Ho, John C. Hewson, Wendy S. Koegler, Carina Lansing, David Leahy, Michael Lee, Renata McCoy, Michael Minkoff, Sandeep Nijsure, Gregor von Laszewski, David Montoya, Carmen M. Pancerella, Reinhardt Pinzon, William Pitz, Larry A. Rahn, Branko Ruscic, Karen Schuchardt, Eric G. Stephan, Al Wagner, Theresa L. Windus, Christine L. Yang
A Collaborative Informatics Infrastructure for Multi-scale Science. CLADE (2004)
Theresa L. Windus, Eric J. Bylaska, Michel Dupuis, So Hirata, Lisa Pollack, Dayle M. Smith, Tjerk P. Straatsma, Edoardo Aprà
NWChem: New Functionality. International Conference on Computational Science (2003)
Carmen M. Pancerella, John C. Hewson, Wendy S. Koegler, David Leahy, Michael Lee, Larry A. Rahn, Christine L. Yang, James D. Myers, Brett T. Didier, Renata McCoy, Karen Schuchardt, Eric G. Stephan, Theresa L. Windus, Kaizar Amin, Sandra Bittner, Carina Lansing, Michael Minkoff, Sandeep Nijsure, Gregor von Laszewski, Reinhardt Pinzon, Branko Ruscic, Al Wagner, Baoshan Wang, William Pitz, Yen-Ling Ho, David Montoya, Lili Xu, Thomas C. Allison, William H. Green Jr., Michael Frenklach
Metadata in the Collaboratory for Multi-Scale Chemical Science. Dublin Core Conference (2003)
Yuri Alexeev, Michael W. Schmidt, Theresa L. Windus, Mark S. Gordon, Ricky A. Kendall
Performance and Implementation of Distributed Data CPHF and SCF Algorithms. CLUSTER (2002)
Michael W. Schmidt, Kim K. Baldridge, Jerry A. Boatz, Steven T. Elbert, Mark S. Gordon, Jan H. Jensen, Shiro Koseki, Nikita Matsunaga, Kiet A. Nguyen, Shujun Su, Theresa L. Windus, Michel Dupuis, John A. Montgomery Jr.
General atomic and molecular electronic structure system. J. Comput. Chem. 14 (11) (1993)