Marshall MS - Search Results

1

Comparing Counterpoise-Corrected, Uncorrected, and Averaged Binding Energies for Benchmarking Noncovalent Interactions.

Burns LA, Marshall MS, Sherrill CD. Burns LA, et al. Among authors: marshall ms. J Chem Theory Comput. 2014 Jan 14;10(1):49-57. doi: 10.1021/ct400149j. Epub 2013 Dec 13. J Chem Theory Comput. 2014. PMID: 26579890 No abstract available.

2

Dispersion-Weighted Explicitly Correlated Coupled-Cluster Theory [DW-CCSD(T**)-F12].

Marshall MS, Sherrill CD. Marshall MS, et al. J Chem Theory Comput. 2011 Dec 13;7(12):3978-82. doi: 10.1021/ct200600p. Epub 2011 Nov 2. J Chem Theory Comput. 2011. PMID: 26598343

3

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit.

Richard RM, Marshall MS, Dolgounitcheva O, Ortiz JV, Brédas JL, Marom N, Sherrill CD. Richard RM, et al. Among authors: marshall ms. J Chem Theory Comput. 2016 Feb 9;12(2):595-604. doi: 10.1021/acs.jctc.5b00875. Epub 2016 Jan 25. J Chem Theory Comput. 2016. PMID: 26731487

4

Basis set consistent revision of the S22 test set of noncovalent interaction energies.

Takatani T, Hohenstein EG, Malagoli M, Marshall MS, Sherrill CD. Takatani T, et al. Among authors: marshall ms. J Chem Phys. 2010 Apr 14;132(14):144104. doi: 10.1063/1.3378024. J Chem Phys. 2010. PMID: 20405982

5

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.

Marshall MS, Burns LA, Sherrill CD. Marshall MS, et al. J Chem Phys. 2011 Nov 21;135(19):194102. doi: 10.1063/1.3659142. J Chem Phys. 2011. PMID: 22112061

6

Communication: resolving the three-body contribution to the lattice energy of crystalline benzene: benchmark results from coupled-cluster theory.

Kennedy MR, McDonald AR, DePrince AE 3rd, Marshall MS, Podeszwa R, Sherrill CD. Kennedy MR, et al. Among authors: marshall ms. J Chem Phys. 2014 Mar 28;140(12):121104. doi: 10.1063/1.4869686. J Chem Phys. 2014. PMID: 24697416

7

Appointing silver and bronze standards for noncovalent interactions: a comparison of spin-component-scaled (SCS), explicitly correlated (F12), and specialized wavefunction approaches.

Burns LA, Marshall MS, Sherrill CD. Burns LA, et al. Among authors: marshall ms. J Chem Phys. 2014 Dec 21;141(23):234111. doi: 10.1063/1.4903765. J Chem Phys. 2014. PMID: 25527923

8

Rubrene: The Interplay between Intramolecular and Intermolecular Interactions Determines the Planarization of Its Tetracene Core in the Solid State.

Sutton C, Marshall MS, Sherrill CD, Risko C, Brédas JL. Sutton C, et al. Among authors: marshall ms. J Am Chem Soc. 2015 Jul 15;137(27):8775-82. doi: 10.1021/jacs.5b04066. Epub 2015 Jul 2. J Am Chem Soc. 2015. PMID: 26075966

9

The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions.

Burns LA, Faver JC, Zheng Z, Marshall MS, Smith DGA, Vanommeslaeghe K, MacKerell AD Jr, Merz KM Jr, Sherrill CD. Burns LA, et al. Among authors: marshall ms. J Chem Phys. 2017 Oct 28;147(16):161727. doi: 10.1063/1.5001028. J Chem Phys. 2017. PMID: 29096505 Free PMC article.

10

Potential energy curves for cation-pi interactions: off-axis configurations are also attractive.

Marshall MS, Steele RP, Thanthiriwatte KS, Sherrill CD. Marshall MS, et al. J Phys Chem A. 2009 Dec 3;113(48):13628-32. doi: 10.1021/jp906086x. J Phys Chem A. 2009. PMID: 19886621

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