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The ONETEP linear-scaling density functional theory program.
J Chem Phys. 2020 May 7;152(17):174111. doi: 10.1063/5.0004445.
J Chem Phys. 2020.
PMID: 32384832
Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package.
Womack JC, Mardirossian N, Head-Gordon M, Skylaris CK.
Womack JC, et al.
J Chem Phys. 2016 Nov 28;145(20):204114. doi: 10.1063/1.4967960.
J Chem Phys. 2016.
PMID: 27908114
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Massively parallel linear-scaling Hartree-Fock exchange and hybrid exchange-correlation functionals with plane wave basis set accuracy.
Dziedzic J, Womack JC, Ali R, Skylaris CK.
Dziedzic J, et al. Among authors: womack jc.
J Chem Phys. 2021 Dec 14;155(22):224106. doi: 10.1063/5.0067781.
J Chem Phys. 2021.
PMID: 34911310
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Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory.
Howard JC, Womack JC, Dziedzic J, Skylaris CK, Pritchard BP, Crawford TD.
Howard JC, et al. Among authors: womack jc.
J Chem Theory Comput. 2017 Nov 14;13(11):5572-5581. doi: 10.1021/acs.jctc.7b00833. Epub 2017 Oct 17.
J Chem Theory Comput. 2017.
PMID: 28968495
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DL_MG: A Parallel Multigrid Poisson and Poisson-Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution.
Womack JC, Anton L, Dziedzic J, Hasnip PJ, Probert MIJ, Skylaris CK.
Womack JC, et al.
J Chem Theory Comput. 2018 Mar 13;14(3):1412-1432. doi: 10.1021/acs.jctc.7b01274. Epub 2018 Mar 2.
J Chem Theory Comput. 2018.
PMID: 29447447
Free article.
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Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals.
Mardirossian N, Ruiz Pestana L, Womack JC, Skylaris CK, Head-Gordon T, Head-Gordon M.
Mardirossian N, et al. Among authors: womack jc.
J Phys Chem Lett. 2017 Jan 5;8(1):35-40. doi: 10.1021/acs.jpclett.6b02527. Epub 2016 Dec 12.
J Phys Chem Lett. 2017.
PMID: 27936759
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Density fitting for three-electron integrals in explicitly correlated electronic structure theory.
Womack JC, Manby FR.
Womack JC, et al.
J Chem Phys. 2014 Jan 28;140(4):044118. doi: 10.1063/1.4863136.
J Chem Phys. 2014.
PMID: 25669516
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