Publications and reports:

  • R.S. Ledwaba, J.C. Womack, C.-K. Skylaris, and P.E. Ngoepe, “Intercalation voltages for spinel LixMn2O4 (0≤x≤2) cathode materials: Calibration of calculations with the ONETEP linear-scaling DFT code”, Mater. Today Commun. 27, 102380 (2021).
  • J.C.A. Prentice, J. Aarons, J.C. Womack, et al. “The ONETEP linear-scaling density functional theory program” J. Chem. Phys. 152, 174111 (2020).
  • J. Dziedzic, A. Bhandari, L. Anton, C. Peng, J.C. Womack, M. Famili, D. Kramer, C.-K. Skylaris, “Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory”, J. Phys. Chem. C 124, 7860–7872 (2020).
  • R.J. Clements, J.C. Womack, & C.-K. Skylaris, C.-K. “Electron localisation descriptors in ONETEP: a tool for interpreting localisation and bonding in large-scale DFT calculations”, Electron. Struct. (2020) doi:10.1088/2516-1075/ab8d19
  • J.C. Womack, L. Anton, J. Dziedzic, P.J. Hasnip, M.I.J. Probert, and C.-K. Skylaris, “DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution”, J. Chem. Theory Comput. 14, 1412 (2018).
  • J.C. Howard, J.C. Womack, J. Dziedzic, C.-K. Skylaris, B.P. Pritchard, and T.D. Crawford, “Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory”, J. Chem. Theory Comput. 13, 5572 (2017).
  • J.C. Womack, L. Anton, J. Dziedzic, P.J. Hasnip, M.I.J. Probert, and C.-K. Skylaris, “Implementation and Optimisation of Advanced Solvent Modelling Functionality in CASTEP and ONETEP” (ARCHER eCSE technical report, 2017).
  • N. Mardirossian, L. Ruiz Pestana, J.C. Womack, C.-K. Skylaris, T. Head-Gordon, and M. Head-Gordon, “Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals”, J. Phys. Chem. Lett. 8, 35 (2017).
  • J.C. Womack, N. Mardirossian, M. Head-Gordon, and C.-K. Skylaris, “Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package”, J. Chem. Phys. 145, 204114 (2016).
  • J. C. Womack, and F. R. Manby, “Density fitting for three-electron integrals in explicitly correlated electronic structure theory.” J. Chem. Phys. 140, 044118 (2014).

See also, my Google Scholar and ResearchGate profiles, and my ORCID.

Ph. D. thesis:

My Ph. D. thesis can be viewed and downloaded at ResearchGate.

Talks and posters: