• B.S. Physics - University of Alabama at Birmingham
• Ph.D. Chemistry - Georgia Institute of Technology

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

     Georgia Tech Presidential Fellowship, 2007

• algorithms.
• code optimization.
• Benchmarking.

``The ν₂ Fundamental Band of Triplet CH₂,'' M. D. Marshall and A. R. W. McKellar, J. Chem. Phys. 85, 3716-3723 (1986)

``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)

``Basis Set Convergence of the Coupled-cluster Correction, δ^CCSD(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)

``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)

``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)

``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)

``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)

``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)

``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)