Research Topics
| C David SherrillSummaryAffiliation: Georgia Institute of Technology Country: USA Publications
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Detail Information
Publications
Frontiers in electronic structure theoryC David Sherrill
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
J Chem Phys 132:110902. 2010..A variety of techniques, including density fitting and explicit correlation methods, are making rapid progress toward solving these challenges...
Assessment of standard force field models against high-quality ab initio potential curves for prototypes of pi-pi, CH/pi, and SH/pi interactionsC David Sherrill
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
J Comput Chem 30:2187-93. 2009....- An assessment of theoretical methods for nonbonded interactions: comparison to complete basis set limit coupled-cluster potential energy curves for the benzene dimer, the methane dimer, benzene-methane, and benzene-H2SC David Sherrill
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia, 30332 0400, USA
J Phys Chem A 113:10146-59. 2009..Density fitting, dual basis, and local correlation approximations all introduce only small errors in the interaction energies but can speed up the computations significantly, particulary when used in combination... - Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: investigating the fundamental forces of DNA-intercalator interactionsEdward G Hohenstein
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
J Chem Phys 135:174107. 2011..The long-range interactions between the intercalator and the next-nearest base pairs appear to be negligible, justifying the use of truncated DNA models in computational studies of intercalation interaction energies... - Accurately characterizing the pi-pi interaction energies of indole-benzene complexesYue Geng
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
J Phys Chem A 114:3576-82. 2010.... - Potential energy curves for cation-pi interactions: off-axis configurations are also attractiveMichael S Marshall
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
J Phys Chem A 113:13628-32. 2009..Solvent effects have been explored for each complex using the polarizable continuum model... - Aliphatic C-H/pi interactions: Methane-benzene, methane-phenol, and methane-indole complexesAshley L Ringer
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA
J Phys Chem A 110:10822-8. 2006..Symmetry-adapted perturbation theory (SAPT) is employed to determine the physically significant components of the total interaction energy for each complex... - Assessing the performance of density functional theory for the electronic structure of metal-salens: the M06 suite of functionals and the d⁴-metalsTait Takatani
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
J Phys Chem A 114:11714-8. 2010..It can be concluded that no DFT functional tested here can be considered reliable over all metal-salen complexes and it is highly recommended that the accuracy of any given DFT functional should be assessed on a case-by-case basis... - Beyond the benzene dimer: an investigation of the additivity of pi-pi interactionsTony P Tauer
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332-0400, USA
J Phys Chem A 109:10475-8. 2005..Three-body effects are larger for the cyclic trimer, but for all systems considered, the computed binding energies are within 10% of what would be estimated from benzene dimer energies at the same geometries... - Substituent effects in sandwich configurations of multiply substituted benzene dimers are not solely governed by electrostatic controlAshley L Ringer
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332, USA
J Am Chem Soc 131:4574-5. 2009..Instead, differential dispersion effects can be so large that even molecules with wildly different electrostatic potentials can exhibit similar attractions to benzene... 
Reactive desorption electrospray ionization mass spectrometry (DESI-MS) of natural products of a marine algaLeonard Nyadong
School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332, USA
Anal Bioanal Chem 394:245-54. 2009..Optimized DESI protocols allowed the direct and unambiguous detection of bromophycolides, including A, B, and E, from the surface of untreated algal tissue...- Estimates of the ab initio limit for sulfur-pi interactions: the H2S-benzene dimerTony P Tauer
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA
J Phys Chem A 109:191-6. 2005.... - The effect of multiple substituents on sandwich and T-shaped pi-pi interactionsAshley L Ringer
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia, 30332-0400, USA
Chemistry 12:3821-8. 2006..These results provide insight into the manner by which substituents csan be utilized in supramolecular design... - Origin of the surprising enhancement of electrostatic energies by electron-donating substituents in substituted sandwich benzene dimersEdward G Hohenstein
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332, United States
J Am Chem Soc 133:13244-7. 2011..Indeed, correlation of the relative total energies or relative electrostatic energies with ∑σ(m) breaks down for multiply substituted face-to-face benzene dimers... - A general diagrammatic algorithm for contraction and subsequent simplification of second-quantized expressionsArteum D Bochevarov
School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
J Chem Phys 121:3374-83. 2004..The identification of equivalent expressions and their subsequent factorization in the final result is performed easily by analyzing the topological structure of the diagrammatic expressions... - Basis set consistent revision of the S22 test set of noncovalent interaction energiesTait Takatani
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
J Chem Phys 132:144104. 2010..24 and -0.23 kcal mol(-1), respectively) suggests that the SCS-CCSD method has the potential to become even more accurate with a reoptimization of its parameters for noncovalent interactions... - Desorption electrospray ionization reactions between host crown ethers and the influenza neuraminidase inhibitor oseltamivir for the rapid screening of TamifluLeonard Nyadong
School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332, USA
Analyst 133:1513-22. 2008..These competitive reactions were then successfully tested as a means for the rapid quantitation of oseltamivir by reactive DESI MS without the need for an internal standard... - Models of S/pi interactions in protein structures: comparison of the H2S benzene complex with PDB dataAshley L Ringer
Center for Computational Molecular Science and Technology, Georgia Institute of Technology, Atlanta, GA 30332 0400, USA
Protein Sci 16:2216-23. 2007..Our results suggest that accurate quantum computations on models of noncovalent interactions may be helpful in understanding the structures of proteins and other complex systems... - High-level ab initio studies of hydrogen abstraction from prototype hydrocarbon systemsBerhane Temelso
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA
J Phys Chem A 110:11160-73. 2006..Modeling the diamond C(111) surface with isobutane and treating the ethynyl radical as a tooltip, hydrogen abstraction in this reaction is predicted to be barrierless... - Density-functional approaches to noncovalent interactions: a comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionalsLori A Burns
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
J Chem Phys 134:084107. 2011..41 - 0.49 kcal/mol, and B3LYP-D3, B97-D3, ωB97X-D, and B2PLYP-D3 dominate with aug-cc-pVTZ, affording, together with XYG3/6-311+G(3df,2p), a mean absolute deviation of 0.33 - 0.38 kcal/mol... - Quantum-mechanical analysis of the energetic contributions to π stacking in nucleic acids versus rise, twist, and slideTrent M Parker
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
J Am Chem Soc 135:1306-16. 2013..In comparisons of base-pair steps with thymine versus uracil, the thymine methyl group tends to enhance the strength of the stacking interaction through a combination of dispersion and electrosatic interactions... - Tensor hypercontraction. II. Least-squares renormalizationRobert M Parrish
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
J Chem Phys 137:224106. 2012..The present results, coupled with our previously published factorizations of MP2 and MP3, provide an efficient, robust O(N(4)) approach to both methods. Moreover, LS-THC is generally applicable to many other methods in quantum chemistry... - On the relationship between bond-length alternation and many-electron self-interaction errorThomas Körzdörfer
School of Chemistry and Biochemistry, Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
J Chem Phys 137:124305. 2012..Our findings demonstrate that reducing the MSIE is one but not the only important aspect necessary to obtain accurate BLAs from density functional theory... - Redox-active ligands facilitate bimetallic O2 homolysis at five-coordinate oxorhenium(V) centersCameron A Lippert
School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
J Am Chem Soc 132:3879-92. 2010.... - 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 databasesMichael S Marshall
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
J Chem Phys 135:194102. 2011..The maximum differences in the revised benchmarks are 0.080, 0.060, 0.257, and 0.102 kcal mol(-1), respectively... - Buckyplates and buckybowls: examining the effects of curvature on π-π interactionsMatthew R Kennedy
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, 30332 0400, United States
J Phys Chem A 116:11920-6. 2012.... - Efficient evaluation of triple excitations in symmetry-adapted perturbation theory via second-order Møller-Plesset perturbation theory natural orbitalsEdward G Hohenstein
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
J Chem Phys 133:104107. 2010..02 kcal mol(-1)) for the cases considered. Truncation of greater fractions of the virtual space is possible for larger basis sets (leading to speedups of over 40 times before additional speedups from the frozen core approximation)... - Assessing the performance of density functional theory for the electronic structure of metal-salens: the d6-metalsTait Takatani
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and College of Computing, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
J Phys Chem A 113:9231-6. 2009..1 A least root mean squared deviation. The electronic structure of the Co(III)- and Rh(III)-salens is particularly challenging, and significant differences between CASPT2 and CASPT3 relative energies were observed in these cases... - A versatile co(bisalen) unit for homogeneous and heterogeneous cooperative catalysis in the hydrolytic kinetic resolution of epoxidesKrishnan Venkatasubbaiah
School of Chemical and Biomolecular Engineering, Georgia Institute of Technology, 311 Ferst Drive, Atlanta, GA 30332, USA
Chemistry 15:3951-5. 2009..The unique bisalen motif ensures all catalysts derived from it have the necessary molecular-level ligand pairing needed for cooperative bimetallic catalytic reactions (see scheme)... - Macrocyclic cyclooctene-supported AlCl-salen catalysts for conjugated addition reactions: effect of linker and support structure on catalysisNandita Madhavan
School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332, USA
Chemistry 15:1186-94. 2009..Our studies with the cyclooctene supported AlCl-salen catalysts provides significant insights for rationally designing highly efficient AlCl-salen catalysts for a diverse set of reactions... - Hybrid correlation models based on active-space partitioning: correcting second-order Moller-Plesset perturbation theory for bond-breaking reactionsArteum D Bochevarov
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA
J Chem Phys 122:234110. 2005..The error of the MP2-CCSD method (measured against full configuration-interaction data) is smaller than that of MP2 at all interfragment separations and is qualitatively similar to that of full CCSD... - Full configuration interaction potential energy curves for the X (1)Sigma(g) (+), B (1)Delta(g), and B(') (1)Sigma(g) (+) states of C(2): a challenge for approximate methodsMicah L Abrams
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA
J Chem Phys 121:9211-9. 2004..The present benchmarks will be helpful in assessing theoretical methods designed to break bonds in ground and excited electronic states... - Estimates of the ab initio limit for pi-pi interactions: the benzene dimerMutasem Omar Sinnokrot
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332-0400, USA
J Am Chem Soc 124:10887-93. 2002..8 (2.0), 2.7 (2.4), and 2.8 (2.7) kcal mol(-1), respectively...