Search Results - "Sherrill, C. David"

Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies by Parker, Trent M, Burns, Lori A, Parrish, Robert M, Ryno, Alden G, Sherrill, C David

“…A systematic examination of the computational expense and accuracy of Symmetry-Adapted Perturbation Theory (SAPT) for the prediction of non-covalent…”
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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−H2S by Sherrill, C. David, Takatani, Tait, Hohenstein, Edward G

“…Large, correlation-consistent basis sets have been used to very closely approximate the coupled-cluster singles, doubles, and perturbative triples [CCSD(T)]…”
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Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory by Smith, Daniel G. A, Burns, Lori A, Patkowski, Konrad, Sherrill, C. David

“…Since the original fitting of Grimme’s DFT-D3 damping parameters, the number and quality of benchmark interaction energies has increased significantly. Here,…”
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Wavefunction methods for noncovalent interactions by Hohenstein, Edward G., Sherrill, C. David

“…Noncovalent interactions remain poorly understood despite their importance to supramolecular chemistry, biochemistry, and materials science. They are an ideal…”
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Assessment of the Performance of the M05−2X and M06−2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules by Hohenstein, Edward G, Chill, Samuel T, Sherrill, C. David

“…The highly parametrized, empirical exchange-correlation functionals, M05−2X and M06−2X, developed by Zhao and Truhlar have been shown to describe noncovalent…”
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Chemical Assignment of Symmetry-Adapted Perturbation Theory Interaction Energy Components: The Functional-Group SAPT Partition by Parrish, Robert M, Parker, Trent M, Sherrill, C. David

“…Recently, we introduced an effective atom-pairwise partition of the many-body symmetry-adapted perturbation theory (SAPT) interaction energy decomposition,…”
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Density-functional approaches to noncovalent interactions: a comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals by Burns, Lori A, Vázquez-Mayagoitia, Alvaro, Sumpter, Bobby G, Sherrill, C David

“…A systematic study of techniques for treating noncovalent interactions within the computationally efficient density functional theory (DFT) framework is…”
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Density-fitted open-shell symmetry-adapted perturbation theory and application to π-stacking in benzene dimer cation and ionized DNA base pair steps by Gonthier, Jérôme F, Sherrill, C David

“…Symmetry-Adapted Perturbation Theory (SAPT) is one of the most popular approaches to energy component analysis of non-covalent interactions between…”
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Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions by Thanthiriwatte, Kanchana S, Hohenstein, Edward G, Burns, Lori A, Sherrill, C. David

“…Noncovalent interactions such as hydrogen bonds, van der Waals forces, and π−π interactions play important roles influencing the structure, stability, and…”
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Appointing silver and bronze standards for noncovalent interactions: a comparison of spin-component-scaled (SCS), explicitly correlated (F12), and specialized wavefunction approaches by Burns, Lori A, Marshall, Michael S, Sherrill, C David

“…A systematic examination of noncovalent interactions as modeled by wavefunction theory is presented in comparison to gold-standard quality benchmarks available…”
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Intramolecular Noncovalent Interactions Facilitate Thermally Activated Delayed Fluorescence (TADF) by Chen, Xian-Kai, Bakr, Brandon W, Auffray, Morgan, Tsuchiya, Youichi, Sherrill, C. David, Adachi, Chihaya, Bredas, Jean-Luc

“…In the conventional molecular design of thermally activated delayed fluorescence (TADF) organic emitters, simultaneously achieving a fast rate of reverse…”
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Assessment of Empirical Models versus High-Accuracy Ab Initio Methods for Nucleobase Stacking: Evaluating the Importance of Charge Penetration by Parker, Trent M, Sherrill, C. David

“…Molecular mechanics (MM) force field models have been demonstrated to have difficulty reproducing certain potential energy surfaces of π-stacked complexes…”
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Rubrene: The Interplay between Intramolecular and Intermolecular Interactions Determines the Planarization of Its Tetracene Core in the Solid State by Sutton, Christopher, Marshall, Michael S, Sherrill, C. David, Risko, Chad, Brédas, Jean-Luc

“…Rubrene is one of the most studied molecular semiconductors; its chemical structure consists of a tetracene backbone with four phenyl rings appended to the two…”
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Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit by Richard, Ryan M, Marshall, Michael S, Dolgounitcheva, O, Ortiz, J. V, Brédas, Jean-Luc, Marom, Noa, Sherrill, C. David

“…In designing organic materials for electronics applications, particularly for organic photovoltaics (OPV), the ionization potential (IP) of the donor and the…”
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Psi4: an open-source ab initio electronic structure program by Turney, Justin M., Simmonett, Andrew C., Parrish, Robert M., Hohenstein, Edward G., Evangelista, Francesco A., Fermann, Justin T., Mintz, Benjamin J., Burns, Lori A., Wilke, Jeremiah J., Abrams, Micah L., Russ, Nicholas J., Leininger, Matthew L., Janssen, Curtis L., Seidl, Edward T., Allen, Wesley D., Schaefer, Henry F., King, Rollin A., Valeev, Edward F., Sherrill, C. David, Crawford, T. Daniel

“…The Psi4 program is a new approach to modern quantum chemistry, encompassing Hartree–Fock and density‐functional theory to configuration interaction and…”
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First Principles Computation of Lattice Energies of Organic Solids: The Benzene Crystal by Ringer, Ashley L., Sherrill, C. David

“…We provide a first‐principles methodology to obtain converged results for the lattice energy of crystals of small, neutral organic molecules. In particular, we…”
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Chloride Maintains a Protonated Internal Water Network in the Photosynthetic Oxygen Evolving Complex by Brahmachari, Udita, Gonthier, Jérôme F, Sherrill, C. David, Barry, Bridgette A

“…In photosystem II (PSII), water oxidation occurs at a Mn4CaO5 cluster and results in production of molecular oxygen. The Mn4CaO5 cluster cycles among five…”
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A tyrosine-rich cell surface protein in the diatom Amphora coffeaeformis identified through transcriptome analysis and genetic transformation by Buhmann, Matthias T, Poulsen, Nicole, Klemm, Jennifer, Kennedy, Matthew R, Sherrill, C David, Kröger, Nils

“…Diatoms are single-celled eukaryotic microalgae that are ubiquitously found in almost all aquatic ecosystems, and are characterized by their intricately…”
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Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein−Ligand Complexes by Faver, John C, Benson, Mark L, He, Xiao, Roberts, Benjamin P, Wang, Bing, Marshall, Michael S, Kennedy, Matthew R, Sherrill, C. David, Merz, Kenneth M

“…A largely unsolved problem in computational biochemistry is the accurate prediction of binding affinities of small ligands to protein receptors. We present a…”
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A quantum chemical interaction energy dataset for accurately modeling protein-ligand interactions by Spronk, Steven A., Glick, Zachary L., Metcalf, Derek P., Sherrill, C. David, Cheney, Daniel L.

“…Fast and accurate calculation of intermolecular interaction energies is desirable for understanding many chemical and biological processes, including the…”
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