NWChem: Past, present, and future

“…In this paper, we briefly review the NWChem computational chemistry suite, including its history, design principles, parallel tools, current capabilities, outreach, and outlook.…”
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NWChem: Past, present, and future by Van Voorhis, Troy

“…In this paper, we briefly review the NWChem computational chemistry suite, including its history, design principles, parallel tools, current capabilities, outreach, and outlook.…”
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QUANTUM-MECHANICAL SIMULATION of interaction mechanisms between fragment of bacteria cell wall and silicon surface by V. V. Burko, Y. V. Douhaya, V. R. Stempitsky

Subjects: “…nwchem…”
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An automated framework for NMR chemical shift calculations of small organic molecules by Yasemin Yesiltepe, Jamie R. Nuñez, Sean M. Colby, Dennis G. Thomas, Mark I. Borkum, Patrick N. Reardon, Nancy M. Washton, Thomas O. Metz, Justin G. Teeguarden, Niranjan Govind, Ryan S. Renslow

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XTBDFT: Automated workflow for conformer searching of minima and transition states powered by extended tight binding and density functional theory by Sibo Lin, Mohamed Elanany, Motaz Khawaji

“…In this version, the specific engines are GFN-XTB/CREST, NWChem, and GoodVibes, respectively. Example applications of this workflow is presented, finding the lowest energy conformer of a metal complex with multiple hindered degrees of internal rotation.…”
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Disentangling the confounding spectroscopy of C1 molecules: Without symmetry as a guide, everything is allowed by Michael J. Wilhelm, Timothy J. Johnson, Tanya L. Myers

“…Specifically, ab initio calculations in the NWChem suite of programs were employed to predict the components of the dipole moment derivatives along the principal axes of the moments of inertia. …”
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Magnetic Field Effect on the Oxidation of Unsaturated Compounds by Molecular Oxygen by Evgenii M. Pliss, Mikhail E. Soloviev

“…The calculation of the total electronic energies and thermodynamic functions of the compounds involved in the reactions was performed by the density functional method with the hybrid exchange-correlation functional of Becke, Lee, Yang and Parr DFT B3LYP/6-311G** using the NWChem software package. The effect of the magnetic field on the individual stages of chain oxidation is associated with the evolution of radical pairs. …”
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Electronic and chemical properties of cyanated, halogenated and thiophene-based linear acene derivatives by first-principles calculations by Musa, Auwalu

“…The computation is carried out using NWchem 6.3 code and Molden for molecular structure visualization. …”
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