Theresa L. Windus

According to our database1, Theresa L. Windus authored at least 29 papers between 1993 and 2019.

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Bibliography

2019
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

2017
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

2016
Power profiling and evaluating the effect of frequency scaling on NWChem.
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.
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

2012
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

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

2009
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

2008
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

2007
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

2006
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

2005
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

2004

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


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

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


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