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Daniel G. A. Smith
Group Position: Postdoctoral Researcher
Research Scientist, Molecular Sciences Software Institute
Research Interests
  • Benchmarking novel methods for the computation of non-covalent interactions
  • Extending the applicability of symmetry-adapted perturbation theory
  • Multireference response properties
Representative Publications

``Benchmarking the CO2 Adsorption Energy On Carbon Nanotubes,'' D. G. A. Smith and K. Patkowski, J. Phys. Chem. C 119, 4934 (2015) (doi: 10.1021/jp512926n)

``Basis Set Convergence of the Post-CCSD(T) Contribution to Noncovalent Interaction Energies,'' D. G. A. Smith, P. Jankowski, M. Slawik, H. A. Witek, and K. Patkowski, J. Chem. Theory Comput. 10, 3140 (2014) (doi: 10.1021/ct500347q)

``Toward an Accurate Description of Methane Physisorption On Carbon Nanotubes,'' D. G. A. Smith and K. Patkowski, J. Phys. Chem. C 118, 544-550 (2014) (doi: 10.1021/jp410826p)

``Interactions Between Methane and Polycyclic Aromatic Hydrocarbons: A High Accuracy Benchmark Study,'' D. G. A. Smith and K. Patkowski, J. Chem. Theory Comput. 9, 370-389 (2013) (doi: 10.1021/ct3008809)

``The BioFragment Database (BFDb): An Open-Data Platform for Computational Chemistry Analysis of Noncovalent Interactions,'' L. A. Burns, J. C. Faver, Z. Zheng, M. S. Marshall, D. G. A. Smith, K. Vanommeslaeghe, A. D. MacKerell, K. M. Merz, and C. D. Sherrill, J. Chem. Phys. 147, 161727 (2017) (doi: 10.1063/1.5001028)

``Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability,'' R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov, R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James, H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, P. Verma, H. F. Schaefer, K. Patkowski, R. A. King, E. F. Valeev, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Theory Comput. 13, 3185-3197 (2017) (doi: 10.1021/acs.jctc.7b00174)

``Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory,'' D. G. A. Smith, L. A. Burns, K. Patkowski, and C. D. Sherrill, J. Phys. Chem. Lett. 7, 2197-2203 (2016) (doi: 10.1021/acs.jpclett.6b00780)

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Georgia Institute of Technology
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