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NWChem

NWChem is an ab initio computational chemistry software package which also includes quantum chemical and molecular dynamics functionality.It was… 
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Ab initio quantum chemistry methodsAbaloneAscalaph DesignerComputational chemistry

Papers overview

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Review
2014
Review
2014
JANPA: An open source cross-platform implementation of the Natural Population Analysis on the Java platform
2013
2013
Performance metrics and auditing framework using application kernels for high‐performance computer systems
This paper describes XSEDE Metrics on Demand, a comprehensive auditing framework for use by high‐performance computing centers… 
2013
2013
Theoretical studies of free and supported nanoalloy clusters
Nanoclusters offer unique physical and chemical behaviour, with the possibility of fine-tuning size and structures. Detailed… 
2012
2012
Performance characterization of global address space applications: a case study with NWChem
The use of global address space languages and one‐sided communication for complex applications is gaining attention in the… 
2012
2012
Load Balancing of Dynamical Nucleation Theory Monte Carlo Simulations through Resource Sharing Barriers
The dynamical nucleation theory Monte Carlo (DNTMC) application from the NW Chem computational chemistry suite utilizes a Markov… 
Highly Cited
2004
Highly Cited
2004
Electronic absorption spectra of PAHs up to vacuum UV. Towards a detailed model of interstellar PAH photophysics
We computed the absolute photo-absorption cross-sections up to the vacuum ultaviolet (VUV) of a total of 20 Polycyclic Aromatic… 
Highly Cited
2003
Highly Cited
2003
Tensor Contraction Engine: Abstraction and Automated Parallel Implementation of Configuration-Interaction, Coupled-Cluster, and Many-Body Perturbation Theories
We have developed a symbolic manipulation program and program generator (tensor contraction engine or TCE) that abstracts and… 
2003
2003
The Extensible Computational Chemistry Environment: A Problem Solving Environment for High Performance Theoretical Chemistry
The Extensible Computational Chemistry Environment (Ecce) is a suite of distributed applications that are integrated as a… 
2002
2002
Memory-Constrained Communication Minimization for a Class of Array Computations
The accurate modeling of the electronic structure of atoms and molecules involves computationally intensive tensor contractions… 
Highly Cited
1998
Highly Cited
1998
Lessons from Characterizing the Input/Output Behavior of Parallel Scientific Applications
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