• 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 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)

``Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit,'' R. M. Richard, M. S. Marshall, O. Dolgounitcheva, J. V. Ortiz, J. Brédas, N. Marom, and C. D. Sherrill, J. Chem. Theory Comput. 12, 595-604 (2016) (doi: 10.1021/acs.jctc.5b00875)

``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, 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) (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 Jr., 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 Jr., 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)