Robert A. Shaw
Robert A. Shaw
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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), 184108, 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
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
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
A simple model for halogen bond interaction energies
RA Shaw, JG Hill
Inorganics 7 (2), 19, 2019
Midbond basis functions for weakly bound complexes
RA Shaw, JG Hill
Molecular Physics 116 (11), 1460-1470, 2018
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
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), 074108, 2017
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
Below the FRET Limit: A New Quantitative Single-Molecule Tool for Measuring Short-Range (0-3 NM) Biomolecular Conformations
B Ambrose, M Willmott, T Johnston-Wood, RA Shaw, JG Hill, TD Craggs
Biophysical Journal 118 (3), 615a, 2020
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
The completeness properties of Gaussian‐type orbitals in quantum chemistry
RA Shaw
International Journal of Quantum Chemistry 120 (17), e26264, 2020
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