Michael S. Marshall, Ph.D.
Affiliations: | Georgia Institute of Technology, Atlanta, GA |
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"Michael Marshall"Mean distance: 9.23 | S | N | B | C | P |
Parents
Sign in to add mentor| Jean-Luc Brédas | grad student | 2012 | Georgia Tech | |
| (The construction and role of non-covalent benchmarks in computational chemistry.) | ||||
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Publications
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| Burns LA, Faver JC, Zheng Z, et al. (2017) The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions. The Journal of Chemical Physics. 147: 161727 |
| Richard RM, Marshall MS, Dolgounitcheva O, et al. (2016) Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit. Journal of Chemical Theory and Computation |
| Sutton C, Marshall MS, Sherrill CD, et al. (2015) Rubrene: The interplay between intramolecular and intermolecular interactions determines the planarization of its tetracene core in the solid state. Journal of the American Chemical Society |
| Burns LA, Marshall MS, Sherrill CD. (2014) Comparing Counterpoise-Corrected, Uncorrected, and Averaged Binding Energies for Benchmarking Noncovalent Interactions. Journal of Chemical Theory and Computation. 10: 49-57 |
| Burns LA, Marshall MS, Sherrill CD. (2014) Appointing silver and bronze standards for noncovalent interactions: a comparison of spin-component-scaled (SCS), explicitly correlated (F12), and specialized wavefunction approaches. The Journal of Chemical Physics. 141: 234111 |
| Kennedy MR, McDonald AR, DePrince AE, et al. (2014) Communication: resolving the three-body contribution to the lattice energy of crystalline benzene: benchmark results from coupled-cluster theory. The Journal of Chemical Physics. 140: 121104 |
| Marshall MS, Sherrill CD. (2011) Dispersion-Weighted Explicitly Correlated Coupled-Cluster Theory [DW-CCSD(T**)-F12]. Journal of Chemical Theory and Computation. 7: 3978-82 |
| Marshall MS, Burns LA, Sherrill CD. (2011) Basis set convergence of the coupled-cluster correction, δ(MP2)(CCSD(T)): best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases. The Journal of Chemical Physics. 135: 194102 |
| Faver JC, Benson ML, He X, et al. (2011) Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein-ligand Complexes. Journal of Chemical Theory and Computation. 7: 790-797 |
| Faver JC, Benson ML, He X, et al. (2011) The energy computation paradox and ab initio protein folding. Plos One. 6: e18868 |