Theresa L. Windus

Orcid: 0000-0001-6065-3167

According to our database1, Theresa L. Windus authored at least 32 papers between 1993 and 2023.

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In proceedings 
PhD thesis 


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CMakePPLang: An object-oriented extension to CMake.
J. Open Source Softw., October, 2023

Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx.
Parallel Comput., 2021

New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community.
J. Chem. Inf. Model., 2019

Improving efficiency of semi-direct møller-plesset second-order perturbation methods through oversubscription on multiple nodes.
J. Comput. Chem., 2019

Developing a Computational Chemistry Framework for the Exascale Era.
Comput. Sci. Eng., 2019

ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data.
J. Chem. Inf. Model., 2017

Saving time and energy with oversubscription and semi-direct Møller-Plesset second order perturbation methods.
J. Comput. Chem., 2017

Evaluating effects of application based and automatic energy saving strategies on NWChem.
Proceedings of the 25th High Performance Computing Symposium, Virginia Beach, VA, USA, April 23, 2017

Power profiling and evaluating the effect of frequency scaling on NWChem.
Proceedings of the 24th High Performance Computing Symposium, 2016

The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory.
Comput. Phys. Commun., 2014

Shared-memory parallelization of a local correlation multi-reference CI program.
Comput. Phys. Commun., 2014

Utilizing dataflow-based execution for coupled cluster methods.
Proceedings of the 2014 IEEE International Conference on Cluster Computing, 2014

Load Balancing of Dynamical Nucleation Theory Monte Carlo Simulations through Resource Sharing Barriers.
Proceedings of the 26th IEEE International Parallel and Distributed Processing Symposium, 2012

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations.
Comput. Phys. Commun., 2010

Implementation of dynamical nucleation theory with quantum potentials.
J. Comput. Chem., 2009

Development of high performance scientific components for interoperability of computing packages.
Proceedings of the 2009 Spring Simulation Multiconference, SpringSim 2009, 2009

Adaptive Application Composition in Quantum Chemistry.
Proceedings of the Architectures for Adaptive Software Systems, 2009

A component approach to collaborative scientific software development: Tools and techniques utilized by the Quantum Chemistry Science Application Partnership.
Sci. Program., 2008

Constructing a performance database for large-scale quantum chemistry packages.
Proceedings of the 2008 Spring Simulation Multiconference, 2008

Basis Set Exchange: A Community Database for Computational Sciences.
J. Chem. Inf. Model., 2007

Components for integral evaluation in quantum chemistry.
J. Comput. Chem., 2007

A parallel distributed data CPHF algorithm for analytic Hessians.
J. Comput. Chem., 2007

A Component Architecture for High-Performance Scientific Computing.
Int. J. High Perform. Comput. Appl., 2006

Poster reception - Component architectures for quantum chemistry: forging new capabilities and insights.
Proceedings of the ACM/IEEE SC2006 Conference on High Performance Networking and Computing, 2006

A Collaborative Informatics Infrastructure for Multi-Scale Science.
Clust. Comput., 2005

Multilevel Parallelism in Computational Chemistry using Common Component Architecture and Global Arrays.
Proceedings of the ACM/IEEE SC2005 Conference on High Performance Networking and Computing, 2005

Component-based integration of chemistry and optimization software.
J. Comput. Chem., 2004

NWChem: New Functionality.
Proceedings of the Computational Science - ICCS 2003, 2003

Performance and Implementation of Distributed Data CPHF and SCF Algorithms.
Proceedings of the 2002 IEEE International Conference on Cluster Computing (CLUSTER 2002), 2002

General atomic and molecular electronic structure system.
J. Comput. Chem., 1993