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ORCIDTheresa L. Windus
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2020 – today
- 2023
[j19]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): 5711 (2023)- 2021
- [j18]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: 102829 (2021)
2010 – 2019
- 2019
- [j17]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): 48-58 (2019) - [j16]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): 2146-2157 (2019) - [j15]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): 4814-4820 (2019) - 2017
- [j14]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): 830-841 (2017) - [j13]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): 391-396 (2017) - [c13]Vaibhav Sundriyal, Ellie Fought, Masha Sosonkina, Theresa L. Windus:
Evaluating effects of application based and automatic energy saving strategies on NWChem. SpringSim (HPC) 2017: 16:1-16:12 - 2016
- [c12]Vaibhav Sundriyal, Ellie Fought, Masha Sosonkina, Theresa L. Windus:
Power profiling and evaluating the effect of frequency scaling on NWChem. SpringSim (HPS) 2016: 19 - 2014
- [j12]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): 1074-1080 (2014) - [j11]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): 3175-3188 (2014) - [c11]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: 296-297 - 2012
- [c10]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: 285-295 - 2010
- [j10]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): 1477-1489 (2010)
2000 – 2009
- 2009
- [j9]Lonnie D. Crosby, Shawn M. Kathmann, Theresa L. Windus:
Implementation of dynamical nucleation theory with quantum potentials. J. Comput. Chem. 30(5): 743-749 (2009) - [c9]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: 194-211 - [c8]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 - 2008
- [j8]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): 287-296 (2008) - [c7]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: 393-400 - 2007
- [j7]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): 1685-1694 (2007) - [j6]Joseph P. Kenny, Curtis L. Janssen, Edward F. Valeev, Theresa L. Windus:
Components for integral evaluation in quantum chemistry. J. Comput. Chem. 29(4): 562-577 (2007) - [j5]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): 1045-1052 (2007) - 2006
- [j4]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): 163-202 (2006) - [c6]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: 137 - 2005
- [j3]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): 243-253 (2005) - [c5]Manojkumar Krishnan, Yuri Alexeev, Theresa L. Windus, Jarek Nieplocha:
Multilevel Parallelism in Computational Chemistry using Common Component Architecture and Global Arrays. SC 2005: 23 - 2004
- [j2]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): 1717-1725 (2004) - [c4]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: 24 - 2003
- [c3]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: 121-129 - [c2]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: 168-180 - 2002
- [c1]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: 135-
1990 – 1999
- 1993
- [j1]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): 1347-1363 (1993)
Coauthor Index
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