Robert A Shaw

4PUBLICATIONS
5CO-AUTHORS
Theoretical quantum chemistryCondensed matter modelling and density functional theoryAtomic and molecular physics
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Publications (4)

|Jul 25, 2023
BasisOpt: A Python package for quantum chemistry basis set optimization.

Robert A Shaw, J Grant Hill

|Feb 24, 2022
Exciton Dynamics of a Diketo-Pyrrolopyrrole Core for All Low-Lying Electronic Excited States Using Density Functional Theory-Based Methods.

Anjay Manian, Robert A Shaw, Igor Lyskov

|Nov 23, 2020
CHARMM-DYES: Parameterization of Fluorescent Dyes for Use with the CHARMM Force Field.

Robert A Shaw, Tristan Johnston-Wood, Benjamin Ambrose

|Nov 09, 2020
Computational Investigations of Dispersion Interactions between Small Molecules and Graphene-like Flakes.

Tyler J Hughes, Robert A Shaw, Salvy P Russo

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Frequent Collaborators

2 joint publications

J Grant Hill

1 joint publications

Timothy D Craggs

1 joint publications

Anjay Manian

1 joint publications

Igor Lyskov