Items where authors include "Shaw, R.A."

Article

Shaw, R.A. and Hill, J.G. orcid.org/0000-0002-6457-5837 (2023) BasisOpt: a Python package for quantum chemistry basis set optimization. The Journal of Chemical Physics, 159 (4). 044802. ISSN 0021-9606

Nash, H.W., Shaw, R.A. and Hill, J.G. orcid.org/0000-0002-6457-5837 (2023) Correlation consistent auxiliary basis sets in density fitting Hartree-Fock. The atoms sodium through argon revisited. Journal of Computational Chemistry, 44 (11). pp. 1119-1128. ISSN 0192-8651

Hill, J.G. orcid.org/0000-0002-6457-5837 and Shaw, R.A. (2021) Correlation consistent basis sets for explicitly correlated wavefunctions : pseudopotential-based basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements. Journal of Chemical Physics, 155 (17). 174113. ISSN 0021-9606

Manian, A., Shaw, R.A. orcid.org/0000-0002-9977-0835, Lyskov, I. et al. (2 more authors) (2021) Modeling radiative and non-radiative pathways at both the Franck–Condon and Herzberg–Teller approximation level. The Journal of Chemical Physics, 155 (5). 054108. ISSN 0021-9606

Shaw, R.A. orcid.org/0000-0002-9977-0835, Manian, A., Lyskov, I. et al. (1 more author) (2021) Efficient enumeration of bosonic configurations with applications to the calculation of non-radiative rates. The Journal of Chemical Physics, 154 (8). 084102. ISSN 0021-9606

Shaw, R.A., Johnston-Wood, T., Ambrose, B. et al. (2 more authors) (2020) CHARMM-DYES : Parameterization of fluorescent dyes for use with the CHARMM force field. Journal of Chemical Theory and Computation, 16 (12). pp. 7817-7824. ISSN 1549-9618

Hughes, T.J., Shaw, R.A. orcid.org/0000-0002-9977-0835 and Russo, S.P. (2020) Computational investigations of dispersion interactions between small molecules and graphene-like flakes. The Journal of Physical Chemistry A, 124 (46). pp. 9552-9561. ISSN 1089-5639

Shaw, R.A. orcid.org/0000-0002-9977-0835 (2020) The completeness properties of Gaussian‐type orbitals in quantum chemistry. International Journal of Quantum Chemistry, 120 (17). e26264. ISSN 0020-7608

Shaw, R.A. orcid.org/0000-0002-9977-0835 and Hill, J.G. orcid.org/0000-0002-6457-5837 (2019) A linear-scaling method for noncovalent interactions : an efficient combination of absolutely localized molecular orbitals and a local random phase approximation approach. Journal of Chemical Theory and Computation, 15 (10). pp. 5352-5369. ISSN 1549-9618

Shaw, R.A. and Hill, J. orcid.org/0000-0002-6457-5837 (2018) Midbond basis functions for weakly bound complexes. Molecular Physics, 116 (11). pp. 1460-1470. ISSN 0026-8976

Shaw, R.A. and Hill, J.G. orcid.org/0000-0002-6457-5837 (2017) Prescreening and efficiency in the evaluation of integrals over ab initio effective core potentials. Journal of Chemical Physics, 147 (7). 074108 . ISSN 0021-9606

Shaw, R.A. and Hill, J.G. orcid.org/0000-0002-6457-5837 (2017) Approaching the Hartree-Fock Limit Through the CABS Singles Correction and Auxiliary Basis Sets. Journal of Chemical Theory and Computation, 13 (4). pp. 1691-1698. ISSN 1549-9618

Shaw, R.A., Hill, J. orcid.org/0000-0002-6457-5837 and Legon, A.C. (2016) Halogen Bonding with Phosphine: Evidence for Mulliken Inner Complexes and the Importance of Relaxation Energy. The Journal of Physical Chemistry A, 120 (42). pp. 8461-8468. ISSN 1089-5639