Use of the rVV10 Nonlocal Correlation Functional in the B97M‑V Density Functional: Defining B97M-rV and Related Functionals
Mardirossian, Narbe, Ruiz Pestana, Luis, Womack, James C, Skylaris, Chris-Kriton, Head-Gordon, Teresa, Head-Gordon, Martin
Published in The journal of physical chemistry letters (05.01.2017)
Published in The journal of physical chemistry letters (05.01.2017)
Get full text
Journal Article
Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
Dziedzic, Jacek, Bhandari, Arihant, Anton, Lucian, Peng, Chao, Womack, James C, Famili, Marjan, Kramer, Denis, Skylaris, Chris-Kriton
Published in Journal of physical chemistry. C (09.04.2020)
Published in Journal of physical chemistry. C (09.04.2020)
Get full text
Journal Article
The ONETEP linear-scaling density functional theory program
Prentice, Joseph C. A., Aarons, Jolyon, Womack, James C., Allen, Alice E. A., Andrinopoulos, Lampros, Anton, Lucian, Bell, Robert A., Bhandari, Arihant, Bramley, Gabriel A., Charlton, Robert J., Clements, Rebecca J., Cole, Daniel J., Constantinescu, Gabriel, Corsetti, Fabiano, Dubois, Simon M.-M., Duff, Kevin K. B., Escartín, José María, Greco, Andrea, Hill, Quintin, Lee, Louis P., Linscott, Edward, O’Regan, David D., Phipps, Maximillian J. S., Ratcliff, Laura E., Serrano, Álvaro Ruiz, Tait, Edward W., Teobaldi, Gilberto, Vitale, Valerio, Yeung, Nelson, Zuehlsdorff, Tim J., Dziedzic, Jacek, Haynes, Peter D., Hine, Nicholas D. M., Mostofi, Arash A., Payne, Mike C., Skylaris, Chris-Kriton
Published in The Journal of chemical physics (07.05.2020)
Published in The Journal of chemical physics (07.05.2020)
Get full text
Journal Article
DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
Womack, James C, Anton, Lucian, Dziedzic, Jacek, Hasnip, Phil J, Probert, Matt I. J, Skylaris, Chris-Kriton
Published in Journal of chemical theory and computation (13.03.2018)
Published in Journal of chemical theory and computation (13.03.2018)
Get full text
Journal Article
Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory
Howard, J. Coleman, Womack, James C, Dziedzic, Jacek, Skylaris, Chris-Kriton, Pritchard, Benjamin P, Crawford, T. Daniel
Published in Journal of chemical theory and computation (14.11.2017)
Published in Journal of chemical theory and computation (14.11.2017)
Get full text
Journal Article
Intercalation voltages for spinel LixMn2O4 (0≤x≤2) cathode materials: Calibration of calculations with the ONETEP linear-scaling DFT code
Ledwaba, Raesibe S., Womack, James C., Skylaris, Chris -Kriton, Ngoepe, Phuti E.
Published in Materials today communications (01.06.2021)
Published in Materials today communications (01.06.2021)
Get full text
Journal Article
Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals [On the Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals]
Mardirossian, Narbe, Ruiz Pestana, Luis, Womack, James C., Skylaris, Chris -Kriton, Head-Gordon, Teresa, Head-Gordon, Martin
Published in The journal of physical chemistry letters (06.12.2016)
Get full text
Published in The journal of physical chemistry letters (06.12.2016)
Journal Article