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. 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).
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).
Ph. D. thesis:
- J. C. Womack, “Evaluating Many-Electron Molecular Integrals for Quantum
Chemistry”, Ph. D., University of Bristol, Bristol, 2015. http://doi.org/10.13140/RG.2.1.2485.3843.
My Ph. D. thesis can be viewed and downloaded at ResearchGate.
Talks and posters:
- Talk in Manby group meeting, University of Bristol, 05 Nov 2019
- Talk at ONETEP masterclass, 2019 (Hartree-Fock exchange and hybrid functionals)
- Talk at ONETEP masterclass, 2019 (Software design, development practices and capabilities)
- Talk at Faraday Institution PDRA workshop, 2018
- Talk at EuCheMS Chemistry Congress, 2018
- Talk at CCP9 Community Meeting, 2018
- Talk at DFT Code Developer Community Meeting, 2018
- Talk at University of Southampton “Modelling and Measuring Water in Complex Environments” symposium, 2018
- Talk at ONETEP masterclass, 2017
- Talk at WATOC Coding Solvation Workshop, 2017
- Single slide “pico” talk for CCP9 Young Researchers Meeting, 2017
- Poster for CCP9 Young Researchers Meeting, 2017
- Talk at University of York, 2016
- Talk at 252nd ACS National Meeting & Exposition, 2016
- Talk at RSC TCG Conference, 2016
- Short talk at ONETEP Masterclass, 2015
- Talk at the RSC TCG Graduate Student Meeting, 2015 (awarded the Coulson Prize)
- Poster for Computational Molecular Science, 2015
- Talk at University of Southampton, 2015
- Poster for RSC TCG Graduate Student Meeting, 2014
- Talk for South West Computational Chemists conference (SWCC), 2013
- Poster for 7th Molecular Quantum Mechanics, 2013 (awarded a poster prize)
- Talk at the SCI Day of Science event, 2013
- Poster for the UK national training school in theoretical chemistry, 2012
- Poster for Computational Molecular Science, 2012
- Talk at the SCI scholar Cambridge event, 2012
- Talk at the 131st Society of the Chemical Industry (SCI) AGM, 2012