Theresa L. Windus

According to our database, Theresa L. Windus authored at least 32 papers between 1993 and 2023.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of three.

2023

CMakePPLang: An object-oriented extension to CMake.

Zachery Crandall, Blake Mulnix, Branden Butler, Theresa L. Windus, Ryan M. Richard

J. Open Source Softw., October, 2023

2021

Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx.

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

Parallel Comput., 2021

2019

New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community.

Benjamin P. Pritchard, Doaa Altarawy, Brett T. Didier, Tara D. Gibson, Theresa L. Windus

J. Chem. Inf. Model., 2019

Improving efficiency of semi-direct møller-plesset second-order perturbation methods through oversubscription on multiple nodes.

Ellie Fought, Vaibhav Sundriyal, Masha Sosonkina, Theresa L. Windus

J. Comput. Chem., 2019

Developing a Computational Chemistry Framework for the Exascale Era.

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

Comput. Sci. Eng., 2019

2017

ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data.

Federico Zahariev, Nuwan De Silva, Mark S. Gordon, Theresa L. Windus, Marilu Dick-Perez

J. Chem. Inf. Model., 2017

Saving time and energy with oversubscription and semi-direct Møller-Plesset second order perturbation methods.

Ellie Fought, Vaibhav Sundriyal, Masha Sosonkina, Theresa L. Windus

J. Comput. Chem., 2017

Evaluating effects of application based and automatic energy saving strategies on NWChem.

Vaibhav Sundriyal, Ellie Fought, Masha Sosonkina, Theresa L. Windus

Proceedings of the 25th High Performance Computing Symposium, Virginia Beach, VA, USA, April 23, 2017

2016

Power profiling and evaluating the effect of frequency scaling on NWChem.

Vaibhav Sundriyal, Ellie Fought, Masha Sosonkina, Theresa L. Windus

Proceedings of the 24th High Performance Computing Symposium, 2016

2014

The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory.

Upakarasamy Lourderaj, Rui Sun, Swapnil C. Kohale, George L. Barnes, Wibe A. de Jong, Theresa L. Windus, William L. Hase

Comput. Phys. Commun., 2014

Shared-memory parallelization of a local correlation multi-reference CI program.

Johannes M. Dieterich, David B. Krisiloff, Alexander Gaenko, Florian Libisch, Theresa L. Windus, Mark S. Gordon, Emily A. Carter

Comput. Phys. Commun., 2014

Utilizing dataflow-based execution for coupled cluster methods.

Heike McCraw, Anthony Danalis, Thomas Hérault, George Bosilca, Jack J. Dongarra, Karol Kowalski, Theresa L. Windus

Proceedings of the 2014 IEEE International Conference on Cluster Computing, 2014

2012

Load Balancing of Dynamical Nucleation Theory Monte Carlo Simulations through Resource Sharing Barriers.

Humayun Arafat, P. Sadayappan, James Dinan, Sriram Krishnamoorthy, Theresa L. Windus

Proceedings of the 26th IEEE International Parallel and Distributed Processing Symposium, 2012

2010

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations.

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

Comput. Phys. Commun., 2010

2009

Implementation of dynamical nucleation theory with quantum potentials.

Lonnie D. Crosby, Shawn M. Kathmann, Theresa L. Windus

J. Comput. Chem., 2009

Development of high performance scientific components for interoperability of computing packages.

Teena P. Gulabani, Masha Sosonkina, Mark S. Gordon, Curtis L. Janssen, Joseph P. Kenny, Heather Netzloff, Theresa L. Windus

Proceedings of the 2009 Spring Simulation Multiconference, SpringSim 2009, 2009

Adaptive Application Composition in Quantum Chemistry.

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

Proceedings of the Architectures for Adaptive Software Systems, 2009

2008

A component approach to collaborative scientific software development: Tools and techniques utilized by the Quantum Chemistry Science Application Partnership.

Joseph P. Kenny, Curtis L. Janssen, Mark S. Gordon, Masha Sosonkina, Theresa L. Windus

Sci. Program., 2008

Constructing a performance database for large-scale quantum chemistry packages.

Meng-Shiou Wu, Hirotoshi Mori, Jonathan L. Bentz, Theresa L. Windus, Heather Netzloff, Masha Sosonkina, Mark S. Gordon

Proceedings of the 2008 Spring Simulation Multiconference, 2008

2007

Basis Set Exchange: A Community Database for Computational Sciences.

Karen Schuchardt, Brett T. Didier, Todd Elsethagen, Lisong Sun, Vidhya Gurumoorthi, Jared Chase, Jun Li, Theresa L. Windus

J. Chem. Inf. Model., 2007

Components for integral evaluation in quantum chemistry.

Joseph P. Kenny, Curtis L. Janssen, Edward F. Valeev, Theresa L. Windus

J. Comput. Chem., 2007

A parallel distributed data CPHF algorithm for analytic Hessians.

Yuri Alexeev, Michael W. Schmidt, Theresa L. Windus, Mark S. Gordon

J. Comput. Chem., 2007

2006

A Component Architecture for High-Performance Scientific Computing.

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

Int. J. High Perform. Comput. Appl., 2006

Poster reception - Component architectures for quantum chemistry: forging new capabilities and insights.

Joseph P. Kenny, Curtis L. Janssen, Ida M. B. Nielsen, Manojkumar Krishnan, Vidhya Gurumoorthi, Edward F. Valeev, Theresa L. Windus

Proceedings of the ACM/IEEE SC2006 Conference on High Performance Networking and Computing, 2006

2005

A Collaborative Informatics Infrastructure for Multi-Scale Science.

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

Clust. Comput., 2005

Multilevel Parallelism in Computational Chemistry using Common Component Architecture and Global Arrays.

Manojkumar Krishnan, Yuri Alexeev, Theresa L. Windus, Jarek Nieplocha

Proceedings of the ACM/IEEE SC2005 Conference on High Performance Networking and Computing, 2005

2004

Component-based integration of chemistry and optimization software.

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

J. Comput. Chem., 2004

A Collaborative Informatics Infrastructure for Multi-scale Science.

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

Proceedings of the 2nd International Workshop on Challenges of Large Applications in Distributed Environments, 2004

2003

NWChem: New Functionality.

Theresa L. Windus, Eric J. Bylaska, Michel Dupuis, So Hirata, Lisa Pollack, Dayle M. Smith, Tjerk P. Straatsma, Edoardo Aprà

Proceedings of the Computational Science - ICCS 2003, 2003

Metadata in the Collaboratory for Multi-Scale Chemical Science.

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

Proceedings of the Supporting Communities of Discourse and Practice: Proceedings of the 2003 International Conference on Dublin Core and Metadata Applications, 2003

2002

Performance and Implementation of Distributed Data CPHF and SCF Algorithms.

Yuri Alexeev, Michael W. Schmidt, Theresa L. Windus, Mark S. Gordon, Ricky A. Kendall

Proceedings of the 2002 IEEE International Conference on Cluster Computing (CLUSTER 2002), 2002

1993

General atomic and molecular electronic structure system.

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.

J. Comput. Chem., 1993