Theresa L. Windus

33 papers A 3C 2Misc 1Journal 20Unranked 7

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	Projector-Based Quantum Embedding Study of Iron Complexes. J. Comput. Chem. Jonathan M. Waldrop, Ajay Panyala, Daniel Mejia-Rodriguez, Theresa L. Windus, Niranjan Govind
2023	J	`jnl`	CMakePPLang: An object-oriented extension to CMake. J. Open Source Softw. Zachery Crandall, Blake Mulnix, Branden Butler, Theresa L. Windus, Ryan M. Richard
2021	J	`jnl`	Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx. Parallel Comput. 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
2019	J	`jnl`	Developing a Computational Chemistry Framework for the Exascale Era. Comput. Sci. Eng. 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
2019	J	`jnl`	Improving efficiency of semi-direct møller-plesset second-order perturbation methods through oversubscription on multiple nodes. J. Comput. Chem. Ellie Fought, Vaibhav Sundriyal, Masha Sosonkina, Theresa L. Windus
2019	J	`jnl`	New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community. J. Chem. Inf. Model. Benjamin P. Pritchard, Doaa Altarawy, Brett T. Didier, Tara D. Gibson, Theresa L. Windus
2017	—	`conf`	Evaluating effects of application based and automatic energy saving strategies on NWChem. SpringSim (HPC) Vaibhav Sundriyal, Ellie Fought, Masha Sosonkina, Theresa L. Windus
2017	J	`jnl`	ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data. J. Chem. Inf. Model. Federico Zahariev, Nuwan De Silva, Mark S. Gordon, Theresa L. Windus, Marilu Dick-Perez
2017	J	`jnl`	Saving time and energy with oversubscription and semi-direct Møller-Plesset second order perturbation methods. J. Comput. Chem. Ellie Fought, Vaibhav Sundriyal, Masha Sosonkina, Theresa L. Windus
2016	—	`conf`	Power profiling and evaluating the effect of frequency scaling on NWChem. SpringSim (HPS) Vaibhav Sundriyal, Ellie Fought, Masha Sosonkina, Theresa L. Windus
2014	J	`jnl`	Shared-memory parallelization of a local correlation multi-reference CI program. Comput. Phys. Commun. Johannes M. Dieterich, David B. Krisiloff, Alexander Gaenko, Florian Libisch, Theresa L. Windus, Mark S. Gordon, Emily A. Carter
2014	J	`jnl`	The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory. Comput. Phys. Commun. Upakarasamy Lourderaj, Rui Sun, Swapnil C. Kohale, George L. Barnes, Wibe A. de Jong, Theresa L. Windus, William L. Hase
2014	C	`conf`	Utilizing dataflow-based execution for coupled cluster methods. CLUSTER Heike McCraw, Anthony Danalis, Thomas Hérault, George Bosilca, Jack J. Dongarra, Karol Kowalski, Theresa L. Windus
2012	A	`conf`	Load Balancing of Dynamical Nucleation Theory Monte Carlo Simulations through Resource Sharing Barriers. IPDPS Humayun Arafat, P. Sadayappan, James Dinan, Sriram Krishnamoorthy, Theresa L. Windus
2010	J	`jnl`	NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations. Comput. Phys. Commun. 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
2009	—	`conf`	Adaptive Application Composition in Quantum Chemistry. QoSA 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
2009	—	`conf`	Development of high performance scientific components for interoperability of computing packages. SpringSim Teena P. Gulabani, Masha Sosonkina, Mark S. Gordon, Curtis L. Janssen, Joseph P. Kenny, Heather Netzloff, Theresa L. Windus
2009	J	`jnl`	Implementation of dynamical nucleation theory with quantum potentials. J. Comput. Chem. Lonnie D. Crosby, Shawn M. Kathmann, Theresa L. Windus
2008	J	`jnl`	A component approach to collaborative scientific software development: Tools and techniques utilized by the Quantum Chemistry Science Application Partnership. Sci. Program. Joseph P. Kenny, Curtis L. Janssen, Mark S. Gordon, Masha Sosonkina, Theresa L. Windus
2008	—	`conf`	Constructing a performance database for large-scale quantum chemistry packages. SpringSim Meng-Shiou Wu, Hirotoshi Mori, Jonathan L. Bentz, Theresa L. Windus, Heather Netzloff, Masha Sosonkina, Mark S. Gordon
2007	J	`jnl`	A parallel distributed data CPHF algorithm for analytic Hessians. J. Comput. Chem. Yuri Alexeev, Michael W. Schmidt, Theresa L. Windus, Mark S. Gordon
2007	J	`jnl`	Basis Set Exchange: A Community Database for Computational Sciences. J. Chem. Inf. Model. Karen Schuchardt, Brett T. Didier, Todd Elsethagen, Lisong Sun, Vidhya Gurumoorthi, Jared Chase, Jun Li, Theresa L. Windus
2007	J	`jnl`	Components for integral evaluation in quantum chemistry. J. Comput. Chem. Joseph P. Kenny, Curtis L. Janssen, Edward F. Valeev, Theresa L. Windus
2006	J	`jnl`	A Component Architecture for High-Performance Scientific Computing. Int. J. High Perform. Comput. Appl. 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
2006	A	`conf`	Poster reception - Component architectures for quantum chemistry: forging new capabilities and insights. SC Joseph P. Kenny, Curtis L. Janssen, Ida M. B. Nielsen, Manojkumar Krishnan, Vidhya Gurumoorthi, Edward F. Valeev, Theresa L. Windus
2005	J	`jnl`	A Collaborative Informatics Infrastructure for Multi-Scale Science. Clust. Comput. 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
2005	A	`conf`	Multilevel Parallelism in Computational Chemistry using Common Component Architecture and Global Arrays. SC Manojkumar Krishnan, Yuri Alexeev, Theresa L. Windus, Jarek Nieplocha
2004	—	`conf`	A Collaborative Informatics Infrastructure for Multi-scale Science. CLADE 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
2004	J	`jnl`	Component-based integration of chemistry and optimization software. J. Comput. Chem. 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
2003	—	`conf`	Metadata in the Collaboratory for Multi-Scale Chemical Science. Dublin Core Conference 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
2003	Misc	`conf`	NWChem: New Functionality. International Conference on Computational Science Theresa L. Windus, Eric J. Bylaska, Michel Dupuis, So Hirata, Lisa Pollack, Dayle M. Smith, Tjerk P. Straatsma, Edoardo Aprà
2002	C	`conf`	Performance and Implementation of Distributed Data CPHF and SCF Algorithms. CLUSTER Yuri Alexeev, Michael W. Schmidt, Theresa L. Windus, Mark S. Gordon, Ricky A. Kendall
1993	J	`jnl`	General atomic and molecular electronic structure system. J. Comput. Chem. 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.