Items where authors include "Hill, J.G."

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Article

Hill, J.G. orcid.org/0000-0002-6457-5837 (2024) Diffuse basis functions for explicitly correlated calculations on the heavy p-block: aug-cc-pVnZ-PP-F12 sets for Ga–Kr, In–Xe, and Tl–Rn. Journal of Chemical Physics, 160 (11). 114102. ISSN 0021-9606

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, A.N., Meijer, A.J.H.M. orcid.org/0000-0003-4803-3488 and Hill, J.G. orcid.org/0000-0002-6457-5837 (2022) Correlation consistent basis sets and core polarization potentials for Al–Ar with ccECP pseudopotentials. The Journal of Physical Chemistry A, 126 (34). pp. 5853-5863. ISSN 1089-5639

Hill, J.G. orcid.org/0000-0002-6457-5837 and Legon, A.C. (2022) Radial potential energy functions of linear halogen-bonded complexes YX…ClF, (YX = FB, OC, SC, N2) and the effects of substituting X by second-row analogues : Mulliken inner and outer complexes. Journal of Physical Chemistry A, 126 (16). pp. 2511-2521. ISSN 1089-5639

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

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

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

Smallwood, Z.M., Davis, M.F., Hill, J.G. orcid.org/0000-0002-6457-5837 et al. (2 more authors) (2019) Syntheses, structures, and infrared spectra of the hexa(cyanido) complexes of silicon, germanium, and tin. Inorganic Chemistry, 58 (7). pp. 4583-4591. ISSN 0020-1669

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

Toulson, B.W., Alaniz, J.P., Hill, J.G. et al. (1 more author) (2016) Near-UV photodissociation dynamics of CH2I2. Physical Chemistry Chemical Physics, 18. pp. 11091-11103. ISSN 1463-9076

Hill, J.G. and Peterson, K.A. (2014) Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential based basis sets for the post-d main group elements Ga–Rn. Journal of Chemical Physics, 141. 094106 . ISSN 1089-7690

Hill, J.G. and Legón, A.C. (2014) On the directionality and non-linearity of halogen and hydrogen bonds. Physical Chemistry Chemical Physics, 17 (2). 858 - 867. ISSN 1463-9076

Sovago, I., Gutmann, M.J., Hill, J.G. orcid.org/0000-0002-6457-5837 et al. (4 more authors) (2014) Experimental Electron Density and Neutron Diffraction Studies on the Polymorphs of Sulfathiazole. Crystal Growth and Design, 14 (3). pp. 1227-1239. ISSN 1528-7483

Hill, J.G. orcid.org/0000-0002-6457-5837 and Hu, X. (2013) Theoretical Insights into the Nature of Halogen Bonding in Prereactive Complexes. Chemistry - A European Journal, 19 (11). pp. 3620-3628. ISSN 0947-6539

Hill, J.G., Cooper, D.L. and Karadakov, P.B. (2006) Modern VB-like representations of selected D6h "aromatic" rings. Journal of Physical Chemistry A, 110 (25). pp. 7913-7917. ISSN 1089-5639

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