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Michael S. Marshall
Group Position: Graduate Student
Industry
 
Educational Background
  • B.S. Physics - University of Alabama at Birmingham
  • Ph.D. Chemistry - Georgia Institute of Technology
PhD. Thesis

     The construction and role of non-covalent benchmarks in computational chemistry

Awards

     Georgia Tech Presidential Fellowship, 2007

Research Interests
  • algorithms
  • code optimization
  • benchmarking
 
Representative Publications

``Rubrene: The Interplay Between Intramolecular and Intermolecular Interactions Determines the Planarization of Its Tetracene Core in the Solid State,'' C. Sutton, M. S. Marshall, C. D. Sherrill, C. Risko, and J. L. Brédas, J. Am. Chem. Soc. 137, 8775-8782 (2015) (doi: 10.1021/jacs.5b04066)

``Appointing Silver and Bronze Standards for Noncovalent Interactions: A Comparison of Spin-Component-Scaled (SCS), Explicitly Correlated (F12), and Specialized Wavefunction Approaches,'' L. A. Burns, M. S. Marshall, and C. D. Sherrill, J. Chem. Phys. 141, 234111 (2014) (doi: 10.1063/1.4903765)

``Communication: Resolving the Three-Body Contribution to the Lattice Energy of Crystalline Benzene,'' M. R. Kennedy, A. Ringer McDonald, A. E. DePrince, M. S. Marshall, R. Podeszwa, and C. D. Sherrill, J. Chem. Phys. 140, 121104 (2014) (doi: 10.1063/1.4869686)

``Comparing Counterpoise-Corrected, Uncorrected, and Averaged Binding Energies for Benchmarking Noncovalent Interactions,'' L. A. Burns, M. S. Marshall, and C. D. Sherrill, J. Chem. Theory Comput. 10, 49-57 (2014) (doi: 10.1021/ct400149j)

``Dispersion-Weighted Explicitly Correlated Coupled-Cluster Theory [DW-CCSD(T**)-F12],'' M. S. Marshall and C. D. Sherrill, J. Chem. Theory Comput. 7, 3978-3982 (2011) (doi: 10.1021/ct200600p)

``Basis Set Convergence of the Coupled-cluster Correction, δCCSD(T)MP2: Best Practices for Benchmarking Non-covalent Interactions and the Attendant Revision of the S22, NBC10, HBC6, and HSG Databases,'' M. S. Marshall, L. A. Burns, and C. D. Sherrill, J. Chem. Phys. 135, 194102 (2011) (doi: 10.1063/1.3659142)

``The Energy Computation Paradox and Ab Initio Protein Folding,'' J. C. Faver, M. L. Benson, X. He, B. P. Roberts, B. Wang, M. S. Marshall, C. D. Sherrill, and K. M. Merz, PLoS ONE 6, e18868 (2011) (doi: 10.1371/journal.pone.0018868)

``Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein-Ligand Complexes,'' J. C. Faver, M. L. Benson, X. He, B. P. Roberts, B. Wang, M. S. Marshall, M. R. Kennedy, C. D. Sherrill, and K. M. Merz, J. Chem. Theory Comput. 7, 790-797 (2011) (doi: 10.1021/ct100563b)

``An Error and Efficiency Analysis of Approximations to Møller-Plesset Perturbation Theory,'' M. S. Marshall, J. S. Sears, L. A. Burns, J. L. Brédas, and C. D. Sherrill, J. Chem. Theory Comput. 6, 3681-3687 (2010) (doi: 10.1021/ct100468f)

``Basis Set Consistent Revision of the S22 Test Set of Noncovalent Interaction Energies,'' T. Takatani, E. G. Hohenstein, M. Malagoli, M. S. Marshall, and C. D. Sherrill, J. Chem. Phys. 132, 144104 (2010) (doi: 10.1063/1.3378024)

``Potential Energy Curves for Cation--π Interactions: Off-Axis Configurations Are Also Attractive,'' M. S. Marshall, R. P. Steele, K. S. Thanthiriwatte, and C. D. Sherrill, J. Phys. Chem. A 113, 13628-13632 (2009) (doi: 10.1021/jp906086x)

``Assessment of Standard Force Field Models Against High-Quality Ab Initio Potential Curves for Prototypes of π-π, CH/π, and SH/π Interactions,'' C. D. Sherrill, B. G. Sumpter, M. O. Sinnokrot, M. S. Marshall, E. G. Hohenstein, R. C. Walker, and I. R. Gould, J. Comput. Chem. 30, 2187-2193 (2009) (doi: 10.1002/jcc.21226)


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