NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

By M. Valiev, E. Bylaska, Niranjan Govind, Karol Kowalski, T. Straatsma, H. V. Dam, D. Wang, J. Nieplocha, E. Aprá, T. Windus and 1 more. 2010

4,415 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Catalysis

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. Roberto Peverati
2. Donald G. Truhlar
3. Romelia Salomón-Ferrer
4. Ross C. Walker
5. David A. Case
6. Denvid Lau
7. Zechuan Yu
8. Stefan Grimme

In Catalysis

1. Roberto Peverati
2. Donald G. Truhlar
3. Robert O. Jones

Citations in the corpus

• Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics (2012, background): “1, and to be fully included in the next major release) [93].”
• An overview of the Amber biomolecular simulation package (2013, methodology): “65 Support is also available, as of version 12, for ab initio and DFT QM potentials via interfaces to external quantum chemistry software packages including Gaussian, 66 Orca, 67 Terachem, 68 GAMESS, 69 NWCHEM, 70 and ADF.”
• Prediction of higher-selectivity catalysts by computer-driven workflow and machine learning (2019, methodology): “An electrostatic potential MIF is then calculated by using NWChem (46) at the B3LYP/6-31G* level of theory, specifying a specific probe and range for the grid to give a single layer of grid points 0.025 Å apart.”