| Basis set consistent revision of the S22 test set of noncovalent interaction energies T Takatani, EG Hohenstein, M Malagoli, MS Marshall, CD Sherrill The Journal of chemical physics 132 (14), 2010 | 380 | 2010 |
| Basis set convergence of the coupled-cluster correction, : Best practices for benchmarking non-covalent interactions and the attendant revision of the S22 … MS Marshall, LA Burns, CD Sherrill The Journal of chemical physics 135 (19), 194102, 2011 | 355 | 2011 |
| Comparing counterpoise-corrected, uncorrected, and averaged binding energies for benchmarking noncovalent interactions LA Burns, MS Marshall, CD Sherrill Journal of Chemical Theory and Computation 10 (1), 49-57, 2014 | 197 | 2014 |
| Potential energy curves for cation− π interactions: off-axis configurations are also attractive MS Marshall, RP Steele, KS Thanthiriwatte, CD Sherrill The Journal of Physical Chemistry A 113 (48), 13628-13632, 2009 | 174 | 2009 |
| Formal estimation of errors in computed absolute interaction energies of protein− ligand complexes JC Faver, ML Benson, X He, BP Roberts, B Wang, MS Marshall, ... Journal of chemical theory and computation 7 (3), 790-797, 2011 | 159 | 2011 |
| Assessment of standard force field models against high‐quality ab initio potential curves for prototypes of π–π, CH/π, and SH/π interactions CD Sherrill, BG Sumpter, MO Sinnokrot, MS Marshall, EG Hohenstein, ... Journal of computational chemistry 30 (14), 2187-2193, 2009 | 140 | 2009 |
| The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions LA Burns, JC Faver, Z Zheng, MS Marshall, DGA Smith, ... The Journal of chemical physics 147 (16), 2017 | 109 | 2017 |
| Appointing silver and bronze standards for noncovalent interactions: A comparison of spin-component-scaled (SCS), explicitly correlated (F12), and specialized wavefunction … LA Burns, MS Marshall, CD Sherrill The Journal of Chemical Physics 141 (23), 2014 | 99 | 2014 |
| Accurate ionization potentials and electron affinities of acceptor molecules I. Reference data at the CCSD (T) complete basis set limit RM Richard, MS Marshall, O Dolgounitcheva, JV Ortiz, JL Bredas, ... Journal of chemical theory and computation 12 (2), 595-604, 2016 | 85 | 2016 |
| Communication: Resolving the three-body contribution to the lattice energy of crystalline benzene: Benchmark results from coupled-cluster theory MR Kennedy, AR McDonald, AE DePrince, MS Marshall, R Podeszwa, ... The Journal of chemical physics 140 (12), 2014 | 75 | 2014 |
| Rubrene: The interplay between intramolecular and intermolecular interactions determines the planarization of its tetracene core in the solid state C Sutton, MS Marshall, CD Sherrill, C Risko, JL Bredas Journal of the American Chemical Society 137 (27), 8775-8782, 2015 | 64 | 2015 |
| The energy computation paradox and ab initio protein folding JC Faver, ML Benson, X He, BP Roberts, B Wang, MS Marshall, ... PloS one 6 (4), e18868, 2011 | 60 | 2011 |
| Dispersion-weighted explicitly correlated coupled-cluster theory [dw-ccsd (t**)-f12] MS Marshall, CD Sherrill Journal of Chemical Theory and Computation 7 (12), 3978-3982, 2011 | 48 | 2011 |
| GA; Vanommeslaeghe, K.; MacKerell, AD; Merz, KM; Sherrill, CD The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent … LA Burns, JC Faver, Z Zheng, MS Marshall, D Smith J. Chem. Phys 147 (16), 161727, 2017 | 21 | 2017 |
| An Error and Efficiency Analysis of Approximations to Møller− Plesset Perturbation Theory MS Marshall, JS Sears, LA Burns, JL Brédas, CD Sherrill Journal of Chemical Theory and Computation 6 (12), 3681-3687, 2010 | 16 | 2010 |
| Build sequences for mechanosynthesis DG Allis, J Barton, M Drew, RA Freitas, A Hill, MR Kennedy, RC Merkle, ... US Patent 10,197,597, 2019 | 10 | 2019 |
| Sequential tip systems and methods for positionally controlled chemistry RC Merkle, RA Freitas, J Barton, A Hill, M Drew, D Allis, T Takatani, ... US Patent 10,067,160, 2018 | 6 | 2018 |
| Systems and methods for mechanosynthesis RC Merkle, RA Freitas, J Barton, A Hill, M Drew, D Allis, T Takatani, ... US Patent 10,822,229, 2020 | 4 | 2020 |
| Build Sequences for Mechanosynthesis DG Allis, J Barton, M Drew, RA Freitas, A Hill, MR Kennedy, RC Merkle, ... US Patent App. 16/385,692, 2019 | 4 | 2019 |
| Systems and methods for mechanosynthesis RC Merkle, RA Freitas, J Barton, A Hill, M Drew, D Allis, T Takatani, ... US Patent 11,148,944, 2021 | 1 | 2021 |
David SherrillRegents' Professor, Chemistry and Computational Science, Georgia TechVerified email at gatech.edu
