| PSI4 1.4: Open-source software for high-throughput quantum chemistry DGA Smith, LA Burns, AC Simmonett, RM Parrish, MC Schieber, ... The Journal of chemical physics 152 (18), 2020 | 584 | 2020 |
| Halogen bonding with phosphine: Evidence for Mulliken inner complexes and the importance of relaxation energy RA Shaw, JG Hill, AC Legon The Journal of Physical Chemistry A 120 (42), 8461-8468, 2016 | 37 | 2016 |
| Approaching the Hartree–Fock limit through the complementary auxiliary basis set singles correction and auxiliary basis sets RA Shaw, JG Hill Journal of Chemical Theory and Computation 13 (4), 1691-1698, 2017 | 25 | 2017 |
| Interplay between hydrogen bonding and n→ π* interaction in an analgesic drug salicin SK Singh, PR Joshi, RA Shaw, JG Hill, A Das Physical Chemistry Chemical Physics 20 (27), 18361-18373, 2018 | 15 | 2018 |
| Midbond basis functions for weakly bound complexes RA Shaw, JG Hill Molecular Physics 116 (11), 1460-1470, 2018 | 14 | 2018 |
| The completeness properties of Gaussian‐type orbitals in quantum chemistry RA Shaw International Journal of Quantum Chemistry 120 (17), e26264, 2020 | 11 | 2020 |
| Prescreening and efficiency in the evaluation of integrals over ab initio effective core potentials RA Shaw, JG Hill The Journal of Chemical Physics 147 (7), 2017 | 11 | 2017 |
| Modeling radiative and non-radiative pathways at both the Franck–Condon and Herzberg–Teller approximation level A Manian, RA Shaw, I Lyskov, W Wong, SP Russo The Journal of Chemical Physics 155 (5), 2021 | 10 | 2021 |
| Computational investigations of dispersion interactions between small molecules and graphene-like flakes TJ Hughes, RA Shaw, SP Russo The Journal of Physical Chemistry A 124 (46), 9552-9561, 2020 | 10 | 2020 |
| A simple model for halogen bond interaction energies RA Shaw, JG Hill Inorganics 7 (2), 19, 2019 | 10 | 2019 |
| The quantum chemical solvation of indole: Accounting for strong solute–solvent interactions using implicit/explicit models A Manian, RA Shaw, I Lyskov, SP Russo Physical Chemistry Chemical Physics 24 (5), 3357-3369, 2022 | 7 | 2022 |
| 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 JG Hill, RA Shaw The Journal of Chemical Physics 155 (17), 2021 | 7 | 2021 |
| CHARMM-DYES: parameterization of fluorescent dyes for use with the CHARMM force field RA Shaw, T Johnston-Wood, B Ambrose, TD Craggs, JG Hill Journal of Chemical Theory and Computation 16 (12), 7817-7824, 2020 | 6 | 2020 |
| A linear-scaling method for noncovalent interactions: An efficient combination of absolutely localized molecular orbitals and a local random phase approximation approach RA Shaw, JG Hill Journal of Chemical Theory and Computation 15 (10), 5352-5369, 2019 | 6 | 2019 |
| Exciton dynamics of a diketo-pyrrolopyrrole core for all low-lying electronic excited states using density functional theory-based methods A Manian, RA Shaw, I Lyskov, SP Russo Journal of Chemical Theory and Computation 18 (3), 1838-1848, 2022 | 5 | 2022 |
| Efficient enumeration of bosonic configurations with applications to the calculation of non-radiative rates RA Shaw, A Manian, I Lyskov, SP Russo The Journal of Chemical Physics 154 (8), 2021 | 5 | 2021 |
| Advancing structural biology through breakthroughs in AI L Aithani, E Alcaide, S Bartunov, CDO Cooper, AS Doré, TJ Lane, ... Current Opinion in Structural Biology 80, 102601, 2023 | 4 | 2023 |
| libecpint: A C++ library for the efficient evaluation of integrals over effective core potentials R Shaw, J Hill The Journal of Open Source Software 6 (60), 2021 | 3 | 2021 |
| BasisOpt: A Python package for quantum chemistry basis set optimization RA Shaw, JG Hill The Journal of Chemical Physics 159 (4), 2023 | 2 | 2023 |
| Correlation consistent auxiliary basis sets in density fitting Hartree–Fock: The atoms sodium through argon revisited HW Nash, RA Shaw, JG Hill Journal of Computational Chemistry 44 (11), 1119-1128, 2023 | 2 | 2023 |
Grant HillUniversity of SheffieldE-mailová adresa ověřena na: sheffield.ac.uk
