| Year |
Citation |
Score |
| 2024 |
Glick CS, Alenaizan A, Cheney DL, Cavender CE, Sherrill CD. Electrostatically embedded symmetry-adapted perturbation theory. The Journal of Chemical Physics. 161. PMID 39361153 DOI: 10.1063/5.0221974 |
0.322 |
|
| 2024 |
Glick ZL, Metcalf DP, Glick CS, Spronk SA, Koutsoukas A, Cheney DL, Sherrill CD. A physics-aware neural network for protein-ligand interactions with quantum chemical accuracy. Chemical Science. 15: 13313-13324. PMID 39183910 DOI: 10.1039/d4sc01029a |
0.808 |
|
| 2024 |
Jiang A, Glick ZL, Poole D, Turney JM, Sherrill CD, Schaefer HF. Accurate and efficient open-source implementation of domain-based local pair natural orbital (DLPNO) coupled-cluster theory using a t1-transformed Hamiltonian. The Journal of Chemical Physics. 161. PMID 39171707 DOI: 10.1063/5.0219963 |
0.817 |
|
| 2024 |
Poole D, Williams-Young DB, Jiang A, Glick ZL, Sherrill CD. A modular, composite framework for the utilization of reduced-scaling Coulomb and exchange construction algorithms: Design and implementation. The Journal of Chemical Physics. 161. PMID 39092936 DOI: 10.1063/5.0216760 |
0.792 |
|
| 2024 |
Metcalf DP, Glick ZL, Bortolato A, Jiang A, Cheney DL, Sherrill CD. Directional Δ Neural Network (DrΔ-Net): A Modular Neural Network Approach to Binding Free Energy Prediction. Journal of Chemical Information and Modeling. 64: 1907-1918. PMID 38470995 DOI: 10.1021/acs.jcim.3c02054 |
0.785 |
|
| 2023 |
Spronk SA, Glick ZL, Metcalf DP, Sherrill CD, Cheney DL. A quantum chemical interaction energy dataset for accurately modeling protein-ligand interactions. Scientific Data. 10: 619. PMID 37699937 DOI: 10.1038/s41597-023-02443-1 |
0.832 |
|
| 2023 |
Nelson PM, Glick ZL, Sherrill CD. Approximating large-basis coupled-cluster theory vibrational frequencies using focal-point approximations. The Journal of Chemical Physics. 159. PMID 37655773 DOI: 10.1063/5.0168608 |
0.304 |
|
| 2023 |
Sargent CT, Kasera R, Glick ZL, Sherrill CD, Cheney DL. A quantitative assessment of deformation energy in intermolecular interactions: How important is it? The Journal of Chemical Physics. 158. PMID 37352421 DOI: 10.1063/5.0155895 |
0.314 |
|
| 2023 |
Borca CH, Glick ZL, Metcalf DP, Burns LA, Sherrill CD. Benchmark coupled-cluster lattice energy of crystalline benzene and assessment of multi-level approximations in the many-body expansion. The Journal of Chemical Physics. 158. PMID 37318167 DOI: 10.1063/5.0159410 |
0.81 |
|
| 2023 |
Kumawat RL, Sherrill CD. High-Order Quantum-Mechanical Analysis of Hydrogen Bonding in Hachimoji and Natural DNA Base Pairs. Journal of Chemical Information and Modeling. 63: 3150-3157. PMID 37125692 DOI: 10.1021/acs.jcim.3c00428 |
0.322 |
|
| 2023 |
Sargent CT, Metcalf DP, Glick ZL, Borca CH, Sherrill CD. Benchmarking two-body contributions to crystal lattice energies and a range-dependent assessment of approximate methods. The Journal of Chemical Physics. 158: 054112. PMID 36754814 DOI: 10.1063/5.0141872 |
0.826 |
|
| 2022 |
Metcalf DP, Smith A, Glick ZL, Sherrill CD. Range-dependence of two-body intermolecular interactions and their energy components in molecular crystals. The Journal of Chemical Physics. 157: 084503. PMID 36050028 DOI: 10.1063/5.0103644 |
0.81 |
|
| 2022 |
Sirianni DA, Zhu X, Sitkoff DF, Cheney DL, Sherrill CD. The influence of a solvent environment on direct non-covalent interactions between two molecules: A symmetry-adapted perturbation theory study of polarization tuning of π-π interactions by water. The Journal of Chemical Physics. 156: 194306. PMID 35597646 DOI: 10.1063/5.0087302 |
0.808 |
|
| 2021 |
Smith DGA, Lolinco AT, Glick ZL, Lee J, Alenaizan A, Barnes TA, Borca CH, Di Remigio R, Dotson DL, Ehlert S, Heide AG, Herbst MF, Hermann J, Hicks CB, Horton JT, ... ... Sherrill CD, et al. Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs. The Journal of Chemical Physics. 155: 204801. PMID 34852489 DOI: 10.1063/5.0059356 |
0.772 |
|
| 2021 |
Schriber JB, Sirianni DA, Smith DGA, Burns LA, Sitkoff D, Cheney DL, Sherrill CD. Optimized damping parameters for empirical dispersion corrections to symmetry-adapted perturbation theory. The Journal of Chemical Physics. 154: 234107. PMID 34241276 DOI: 10.1063/5.0049745 |
0.82 |
|
| 2021 |
Alenaizan A, Borca CH, Karunakaran SC, Kendall AK, Stubbs G, Schuster GB, Sherrill CD, Hud NV. X-ray Fiber Diffraction and Computational Analyses of Stacked Hexads in Supramolecular Polymers: Insight into Self-Assembly in Water by Prospective Prebiotic Nucleobases. Journal of the American Chemical Society. PMID 33852800 DOI: 10.1021/jacs.0c12010 |
0.696 |
|
| 2020 |
Metcalf DP, Jiang A, Spronk SA, Cheney DL, Sherrill CD. Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular Charge. Journal of Chemical Information and Modeling. PMID 33326247 DOI: 10.1021/acs.jcim.0c01071 |
0.775 |
|
| 2020 |
Glick ZL, Metcalf DP, Koutsoukas A, Spronk SA, Cheney DL, Sherrill CD. AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials. The Journal of Chemical Physics. 153: 044112. PMID 32752707 DOI: 10.1063/5.0011521 |
0.816 |
|
| 2020 |
Smith DGA, Burns LA, Simmonett AC, Parrish RM, Schieber MC, Galvelis R, Kraus P, Kruse H, Di Remigio R, Alenaizan A, James AM, Lehtola S, Misiewicz JP, Scheurer M, Shaw RA, ... ... Sherrill CD, et al. Psi4 1.4: Open-source software for high-throughput quantum chemistry. The Journal of Chemical Physics. 152: 184108. PMID 32414239 DOI: 10.1063/5.0006002 |
0.803 |
|
| 2020 |
Warden CE, Smith DGA, Burns LA, Bozkaya U, Sherrill CD. Efficient and automated computation of accurate molecular geometries using focal-point approximations to large-basis coupled-cluster theory. The Journal of Chemical Physics. 152: 124109. PMID 32241148 DOI: 10.1063/5.0004863 |
0.432 |
|
| 2020 |
Metcalf DP, Koutsoukas A, Spronk SA, Claus BL, Loughney DA, Johnson SR, Cheney DL, Sherrill CD. Approaches for machine learning intermolecular interaction energies and application to energy components from symmetry adapted perturbation theory. The Journal of Chemical Physics. 152: 074103. PMID 32087645 DOI: 10.1063/1.5142636 |
0.829 |
|
| 2020 |
Huang H, Sherrill CD, Chow E. Techniques for high-performance construction of Fock matrices. The Journal of Chemical Physics. 152: 024122. PMID 31941289 DOI: 10.1063/1.5129452 |
0.327 |
|
| 2019 |
Borca CH, Bakr BW, Burns LA, Sherrill CD. CrystaLattE: Automated computation of lattice energies of organic crystals exploiting the many-body expansion to achieve dual-level parallelism. The Journal of Chemical Physics. 151: 144103. PMID 31615262 DOI: 10.1063/1.5120520 |
0.775 |
|
| 2019 |
Chen X, Bakr B, Auffray M, Tsuchiya Y, Sherrill CD, Adachi C, Brédas JL. Intramolecular Non-covalent Interactions Facilitate Thermally Activated Delayed Fluorescence (TADF). The Journal of Physical Chemistry Letters. PMID 31141375 DOI: 10.1021/Acs.Jpclett.9B01220 |
0.501 |
|
| 2019 |
Huang T, Larrain FA, Borca CH, Fuentes-Hernandez C, Yan H, Schneider SA, Chou W, Rodriguez-Toro VA, Steinrück H, Cao C, Sherrill CD, Kippelen B, Toney MF. Morphology of Organic Semiconductors Electrically Doped from Solution Using Phosphomolybdic Acid Chemistry of Materials. 31: 6677-6683. DOI: 10.1021/Acs.Chemmater.9B01069 |
0.7 |
|
| 2018 |
Hwang J, Li P, Smith MD, Warden CE, Sirianni DA, Vik EC, Maier JM, Yehl CJ, Sherrill CD, Shimizu KD. Tipping the balance between S-π and O-π interactions. Journal of the American Chemical Society. PMID 30251855 DOI: 10.1021/Jacs.8B07617 |
0.797 |
|
| 2018 |
Bakr BW, Sherrill CD. Analysis of transition state stabilization by non-covalent interactions in organocatalysis: application of atomic and functional-group partitioned symmetry-adapted perturbation theory to the addition of organoboron reagents to fluoroketones. Physical Chemistry Chemical Physics : Pccp. 20: 18241-18251. PMID 29947381 DOI: 10.1039/C8Cp02029A |
0.36 |
|
| 2018 |
Smith DGA, Burns LA, Sirianni DA, Nascimento DR, Kumar A, James AM, Schriber JB, Zhang T, Zhang B, Abbott AS, Berquist EJ, Lechner MH, Cunha LA, Heide AG, Waldrop JM, ... ... Sherrill CD, et al. Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development. Journal of Chemical Theory and Computation. PMID 29771539 DOI: 10.1021/Acs.Jctc.8B00286 |
0.806 |
|
| 2018 |
Sirianni DA, Alenaizan A, Cheney DL, Sherrill CD. Assessment of Density Functional Methods for Geometry Optimization of Bimolecular van der Waals Complexes. Journal of Chemical Theory and Computation. 14: 3004-3013. PMID 29763302 DOI: 10.1021/Acs.Jctc.8B00114 |
0.814 |
|
| 2018 |
Richard RM, Bakr BW, Sherrill CD. Understanding Many-Body Basis Set Superposition Error: Beyond Boys and Bernardi. Journal of Chemical Theory and Computation. PMID 29578705 DOI: 10.1021/Acs.Jctc.7B01232 |
0.408 |
|
| 2018 |
Bozkaya U, Sherrill CD. Analytic energy gradients for the coupled-cluster singles and doubles with perturbative triples method with the density-fitting approximation. The Journal of Chemical Physics. 147: 044104. PMID 28764345 DOI: 10.1063/1.4994918 |
0.448 |
|
| 2017 |
Burns LA, Faver JC, Zheng Z, Marshall MS, Smith DGA, Vanommeslaeghe K, MacKerell AD, Merz KM, Sherrill CD. The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions. The Journal of Chemical Physics. 147: 161727. PMID 29096505 DOI: 10.1063/1.5001028 |
0.451 |
|
| 2017 |
Brahmachari U, Gonthier JF, Sherrill CD, Barry BA. Chloride Maintains a Protonated Internal Water Network in the Photosynthetic Oxygen Evolving Complex. The Journal of Physical Chemistry. B. PMID 29095617 DOI: 10.1021/Acs.Jpcb.7B08358 |
0.32 |
|
| 2017 |
Moore KB, Sadeghian K, Sherrill CD, Ochsenfeld C, Schaefer HF. C-H···O Hydrogen Bonding. The Prototypical Methane-Formaldehyde System: A Critical Assessment. Journal of Chemical Theory and Computation. PMID 29039941 DOI: 10.1021/Acs.Jctc.7B00753 |
0.598 |
|
| 2017 |
Parrish RM, Burns LA, Smith DGA, Simmonett AC, DePrince AE, Hohenstein EG, Bozkaya U, Sokolov AY, Di Remigio R, Richard RM, Gonthier JF, James AM, McAlexander HR, Kumar A, Saitow M, ... ... Sherrill CD, et al. Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability. Journal of Chemical Theory and Computation. PMID 28489372 DOI: 10.1021/Acs.Jctc.7B00174 |
0.824 |
|
| 2017 |
Parrish RM, Sitkovv DF, Cheney DL, Sherrill CD. The surprising importance of peptide bond contacts in drug-protein interactions. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28378374 DOI: 10.1002/Chem.201701031 |
0.338 |
|
| 2017 |
Sirianni DA, Burns LA, Sherrill CD. Comparison of Explicitly Correlated Methods for Computing High-Accuracy Benchmark Energies for Noncovalent Interactions. Journal of Chemical Theory and Computation. 13: 86-99. PMID 28068770 DOI: 10.1021/Acs.Jctc.6B00797 |
0.813 |
|
| 2016 |
Dolgounitcheva O, Díaz-Tinoco M, Zakrzewski VG, Richard RM, Marom N, Sherrill CD, Ortiz JV. Correction to Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods. Journal of Chemical Theory and Computation. PMID 27982593 DOI: 10.1021/Acs.Jctc.6B01180 |
0.314 |
|
| 2016 |
Gonthier JF, Sherrill CD. Density-fitted open-shell symmetry-adapted perturbation theory and application to π-stacking in benzene dimer cation and ionized DNA base pair steps. The Journal of Chemical Physics. 145: 134106. PMID 27782424 DOI: 10.1063/1.4963385 |
0.452 |
|
| 2016 |
Smith DG, Burns LA, Patkowski K, Sherrill CD. Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory. The Journal of Physical Chemistry Letters. PMID 27203625 DOI: 10.1021/Acs.Jpclett.6B00780 |
0.747 |
|
| 2016 |
Bozkaya U, Sherrill CD. Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation. The Journal of Chemical Physics. 144: 174103. PMID 27155621 DOI: 10.1063/1.4948318 |
0.432 |
|
| 2016 |
Bakr BW, Sherrill CD. Analysis of transition state stabilization by non-covalent interactions in the Houk-List model of organocatalyzed intermolecular Aldol additions using functional-group symmetry-adapted perturbation theory. Physical Chemistry Chemical Physics : Pccp. PMID 27020417 DOI: 10.1039/C5Cp07281F |
0.391 |
|
| 2016 |
Richard RM, Marshall MS, Dolgounitcheva O, Ortiz JV, Bredas JL, Marom N, Sherrill CD. 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. PMID 26731487 DOI: 10.1021/Acs.Jctc.5B00875 |
0.545 |
|
| 2016 |
Dolgounitcheva O, Diaz-Tinoco M, Zakrzewski VG, Richard RM, Marom N, Sherrill CD, Ortiz JV. Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods. Journal of Chemical Theory and Computation. PMID 26730459 DOI: 10.1021/Acs.Jctc.5B00872 |
0.425 |
|
| 2015 |
Parker TM, Sherrill CD. Assessment of Empirical Models versus High-Accuracy Ab Initio Methods for Nucleobase Stacking: Evaluating the Importance of Charge Penetration. Journal of Chemical Theory and Computation. 11: 4197-204. PMID 26575915 DOI: 10.1021/Acs.Jctc.5B00588 |
0.383 |
|
| 2015 |
Carson BE, Parker TM, Hohenstein EG, Brizius GL, Komorner W, King RA, Collard DM, Sherrill CD. Competition Between π-π and CH/π Interactions: A Comparison of the Structural and Electronic Properties of Alkoxy-Substituted 1,8-Bis((propyloxyphenyl)ethynyl)naphthalenes. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26568396 DOI: 10.1002/Chem.201502363 |
0.676 |
|
| 2015 |
Parrish RM, Gonthier JF, Corminbœuf C, Sherrill CD. Communication: Practical intramolecular symmetry adapted perturbation theory via Hartree-Fock embedding. The Journal of Chemical Physics. 143: 051103. PMID 26254634 DOI: 10.1063/1.4927575 |
0.401 |
|
| 2015 |
Sutton C, Marshall MS, Sherrill CD, Risko C, Bredas JL. 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. PMID 26075966 DOI: 10.1021/Jacs.5B04066 |
0.519 |
|
| 2015 |
Kennedy MR, Burns LA, Sherrill CD. Counterion and substrate effects on barrier heights of the hydrolytic kinetic resolution of terminal epoxides catalyzed by Co(III)-salen. The Journal of Physical Chemistry. A. 119: 403-9. PMID 25506779 DOI: 10.1021/Jp511261Z |
0.628 |
|
| 2014 |
Flick JC, Kosenkov D, Hohenstein EG, Sherrill CD, Slipchenko LV. Erratum: Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set. Journal of Chemical Theory and Computation. 10: 4759-60. PMID 26588163 DOI: 10.1021/ct500658b |
0.776 |
|
| 2014 |
Parrish RM, Parker TM, Sherrill CD. Chemical Assignment of Symmetry-Adapted Perturbation Theory Interaction Energy Components: The Functional-Group SAPT Partition. Journal of Chemical Theory and Computation. 10: 4417-31. PMID 26588139 DOI: 10.1021/Ct500724P |
0.432 |
|
| 2014 |
Burns LA, Marshall MS, Sherrill CD. Comparing Counterpoise-Corrected, Uncorrected, and Averaged Binding Energies for Benchmarking Noncovalent Interactions. Journal of Chemical Theory and Computation. 10: 49-57. PMID 26579890 DOI: 10.1021/Ct400149J |
0.485 |
|
| 2014 |
Burns LA, Marshall MS, Sherrill CD. 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. PMID 25527923 DOI: 10.1063/1.4903765 |
0.439 |
|
| 2014 |
Bozkaya U, Sherrill CD. Orbital-optimized MP2.5 and its analytic gradients: approaching CCSD(T) quality for noncovalent interactions. The Journal of Chemical Physics. 141: 204105. PMID 25429931 DOI: 10.1063/1.4902226 |
0.492 |
|
| 2014 |
Parrish RM, Sherrill CD. Quantum-mechanical evaluation of π-π versus substituent-π interactions in π stacking: direct evidence for the Wheeler-Houk picture. Journal of the American Chemical Society. 136: 17386-9. PMID 25423285 DOI: 10.1021/Ja5101245 |
0.409 |
|
| 2014 |
Buhmann MT, Poulsen N, Klemm J, Kennedy MR, Sherrill CD, Kröger N. A tyrosine-rich cell surface protein in the diatom Amphora coffeaeformis identified through transcriptome analysis and genetic transformation. Plos One. 9: e110369. PMID 25372470 DOI: 10.1371/Journal.Pone.0110369 |
0.616 |
|
| 2014 |
Li P, Parker TM, Hwang J, Deng F, Smith MD, Pellechia PJ, Sherrill CD, Shimizu KD. The CH-Ï€ interactions of methyl ethers as a model for carbohydrate-N-heteroarene interactions. Organic Letters. 16: 5064-7. PMID 25238038 DOI: 10.1021/Ol502418K |
0.317 |
|
| 2014 |
Parrish RM, Sherrill CD. Spatial assignment of symmetry adapted perturbation theory interaction energy components: The atomic SAPT partition. The Journal of Chemical Physics. 141: 044115. PMID 25084889 DOI: 10.1063/1.4889855 |
0.422 |
|
| 2014 |
Kohn W, Sherrill CD. Editorial: Reflections on fifty years of density functional theory. The Journal of Chemical Physics. 140: 18A201. PMID 24832307 DOI: 10.1063/1.4870815 |
0.31 |
|
| 2014 |
Parrish RM, Sherrill CD, Hohenstein EG, Kokkila SI, Martínez TJ. Communication: Acceleration of coupled cluster singles and doubles via orbital-weighted least-squares tensor hypercontraction. The Journal of Chemical Physics. 140: 181102. PMID 24832246 DOI: 10.1063/1.4876016 |
0.665 |
|
| 2014 |
Kennedy MR, McDonald AR, DePrince AE, Marshall MS, Podeszwa R, Sherrill CD. 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. PMID 24697416 DOI: 10.1063/1.4869686 |
0.698 |
|
| 2014 |
Parker TM, Burns LA, Parrish RM, Ryno AG, Sherrill CD. Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies. The Journal of Chemical Physics. 140: 094106. PMID 24606352 DOI: 10.1063/1.4867135 |
0.487 |
|
| 2014 |
Sutton C, Körzdörfer T, Gray MT, Brunsfeld M, Parrish RM, Sherrill CD, Sears JS, Brédas JL. Accurate description of torsion potentials in conjugated polymers using density functionals with reduced self-interaction error. The Journal of Chemical Physics. 140: 054310. PMID 24511943 DOI: 10.1063/1.4863218 |
0.724 |
|
| 2014 |
DePrince AE, Kennedy MR, Sumpter BG, Sherrill CD. Density-fitted singles and doubles coupled cluster on graphics processing units Molecular Physics. 112: 844-852. DOI: 10.1080/00268976.2013.874599 |
0.334 |
|
| 2013 |
DePrince AE, Sherrill CD. Accurate Noncovalent Interaction Energies Using Truncated Basis Sets Based on Frozen Natural Orbitals. Journal of Chemical Theory and Computation. 9: 293-9. PMID 26589031 DOI: 10.1021/Ct300780U |
0.46 |
|
| 2013 |
DePrince AE, Sherrill CD. Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t1-Transformed Hamiltonian. Journal of Chemical Theory and Computation. 9: 2687-96. PMID 26583862 DOI: 10.1021/Ct400250U |
0.387 |
|
| 2013 |
Parrish RM, Hohenstein EG, Sherrill CD. Tractability gains in symmetry-adapted perturbation theory including coupled double excitations: CCD+ST(CCD) dispersion with natural orbital truncations. The Journal of Chemical Physics. 139: 174102. PMID 24206282 DOI: 10.1063/1.4826520 |
0.694 |
|
| 2013 |
DeSimone AJ, Crowell VD, Sherrill CD, Orlando TM. Mechanisms of H2O desorption from amorphous solid water by 157-nm irradiation: an experimental and theoretical study. The Journal of Chemical Physics. 139: 164702. PMID 24182059 DOI: 10.1063/1.4825239 |
0.313 |
|
| 2013 |
Parrish RM, Hohenstein EG, Schunck NF, Sherrill CD, Martínez TJ. Exact tensor hypercontraction: a universal technique for the resolution of matrix elements of local finite-range N-body potentials in many-body quantum problems. Physical Review Letters. 111: 132505. PMID 24116775 DOI: 10.1103/Physrevlett.111.132505 |
0.63 |
|
| 2013 |
Bozkaya U, Sherrill CD. Orbital-optimized coupled-electron pair theory and its analytic gradients: accurate equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions. The Journal of Chemical Physics. 139: 054104. PMID 23927240 DOI: 10.1063/1.4816628 |
0.442 |
|
| 2013 |
Offenbacher AR, Burns LA, Sherrill CD, Barry BA. Redox-linked conformational control of proton-coupled electron transfer: Y122 in the ribonucleotide reductase β2 subunit. The Journal of Physical Chemistry. B. 117: 8457-68. PMID 23822111 DOI: 10.1021/Jp404757R |
0.344 |
|
| 2013 |
Parrish RM, Hohenstein EG, Martínez TJ, Sherrill CD. Discrete variable representation in electronic structure theory: quadrature grids for least-squares tensor hypercontraction. The Journal of Chemical Physics. 138: 194107. PMID 23697409 DOI: 10.1063/1.4802773 |
0.652 |
|
| 2013 |
Bozkaya U, Sherrill CD. Analytic energy gradients for the orbital-optimized second-order Møller-Plesset perturbation theory. The Journal of Chemical Physics. 138: 184103. PMID 23676025 DOI: 10.1063/1.4803662 |
0.32 |
|
| 2013 |
Parker TM, Hohenstein EG, Parrish RM, Hud NV, Sherrill CD. Quantum-mechanical analysis of the energetic contributions to π stacking in nucleic acids versus rise, twist, and slide. Journal of the American Chemical Society. 135: 1306-16. PMID 23265256 DOI: 10.1021/Ja3063309 |
0.677 |
|
| 2013 |
Chakravorty DK, Parker TM, Guerra AJ, Sherrill CD, Giedroc DP, Merz KM. Energetics of zinc-mediated interactions in the allosteric pathways of metal sensor proteins. Journal of the American Chemical Society. 135: 30-3. PMID 23214972 DOI: 10.1021/Ja309170G |
0.303 |
|
| 2013 |
Sherrill CD. Energy component analysis of π interactions. Accounts of Chemical Research. 46: 1020-8. PMID 23020662 DOI: 10.1021/Ar3001124 |
0.419 |
|
| 2013 |
Deprince AE, Sherrill CD. Accurate noncovalent interaction energies using truncated basis sets based on frozen natural orbitals Journal of Chemical Theory and Computation. 9: 293-299. DOI: 10.1021/ct300780u |
0.309 |
|
| 2012 |
Flick JC, Kosenkov D, Hohenstein EG, Sherrill CD, Slipchenko LV. Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set. Journal of Chemical Theory and Computation. 8: 2835-43. PMID 26592124 DOI: 10.1021/Ct200673A |
0.807 |
|
| 2012 |
Parrish RM, Hohenstein EG, Martínez TJ, Sherrill CD. Tensor hypercontraction. II. Least-squares renormalization. The Journal of Chemical Physics. 137: 224106. PMID 23248986 DOI: 10.1063/1.4768233 |
0.662 |
|
| 2012 |
Hohenstein EG, Parrish RM, Sherrill CD, Martínez TJ. Communication: Tensor hypercontraction. III. Least-squares tensor hypercontraction for the determination of correlated wavefunctions. The Journal of Chemical Physics. 137: 221101. PMID 23248980 DOI: 10.1063/1.4768241 |
0.699 |
|
| 2012 |
Kennedy MR, Burns LA, Sherrill CD. Buckyplates and buckybowls: examining the effects of curvature on π-π interactions. The Journal of Physical Chemistry. A. 116: 11920-6. PMID 23137341 DOI: 10.1021/Jp305700K |
0.688 |
|
| 2012 |
Körzdörfer T, Parrish RM, Sears JS, Sherrill CD, Brédas JL. On the relationship between bond-length alternation and many-electron self-interaction error. The Journal of Chemical Physics. 137: 124305. PMID 23020329 DOI: 10.1063/1.4752431 |
0.752 |
|
| 2012 |
Zhao C, Parrish RM, Smith MD, Pellechia PJ, Sherrill CD, Shimizu KD. Do deuteriums form stronger CH-π interactions? Journal of the American Chemical Society. 134: 14306-9. PMID 22900826 DOI: 10.1021/Ja305788P |
0.302 |
|
| 2012 |
Körzdörfer T, Parrish RM, Marom N, Sears JS, Sherrill CD, Brédas JL. Assessment of the performance of tuned range-separated hybrid density functionals in predicting accurate quasiparticle spectra Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/Physrevb.86.205110 |
0.738 |
|
| 2012 |
Nixon CA, Temelso B, Vinatier S, Teanby NA, Bézard B, Achterberg RK, Mandt KE, Sherrill CD, Irwin PGJ, Jennings DE, Romani PN, Coustenis A, Flasar FM. Isotopic ratios in titan's methane: Measurements and modeling Astrophysical Journal. 749. DOI: 10.1088/0004-637X/749/2/159 |
0.666 |
|
| 2012 |
Flick JC, Kosenkov D, Hohenstein EG, Sherrill CD, Slipchenko LV. Accurate prediction of noncovalent interaction energies with the effective fragment potential method: Comparison of energy components to symmetry-adapted perturbation theory for the S22 test set Journal of Chemical Theory and Computation. 8: 2835-2843. DOI: 10.1021/ct200673a |
0.776 |
|
| 2012 |
Turney JM, Simmonett AC, Parrish RM, Hohenstein EG, Evangelista FA, Fermann JT, Mintz BJ, Burns LA, Wilke JJ, Abrams ML, Russ NJ, Leininger ML, Janssen CL, Seidl ET, Allen WD, ... ... Sherrill CD, et al. Psi4: An open-source ab initio electronic structure program Wiley Interdisciplinary Reviews: Computational Molecular Science. 2: 556-565. DOI: 10.1002/Wcms.93 |
0.798 |
|
| 2012 |
Hohenstein EG, Sherrill CD. Wavefunction methods for noncovalent interactions Wiley Interdisciplinary Reviews: Computational Molecular Science. 2: 304-326. DOI: 10.1002/Wcms.84 |
0.699 |
|
| 2011 |
Thanthiriwatte KS, Hohenstein EG, Burns LA, Sherrill CD. Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions. Journal of Chemical Theory and Computation. 7: 88-96. PMID 26606221 DOI: 10.1021/Ct100469B |
0.695 |
|
| 2011 |
Hohenstein EG, Jaeger HM, Carrell EJ, Tschumper GS, Sherrill CD. Accurate Interaction Energies for Problematic Dispersion-Bound Complexes: Homogeneous Dimers of NCCN, P2, and PCCP. Journal of Chemical Theory and Computation. 7: 2842-2851. PMID 26605475 DOI: 10.1021/Ct200374M |
0.832 |
|
| 2011 |
Marshall MS, Sherrill CD. Dispersion-Weighted Explicitly Correlated Coupled-Cluster Theory [DW-CCSD(T**)-F12]. Journal of Chemical Theory and Computation. 7: 3978-82. PMID 26598343 DOI: 10.1021/Ct200600P |
0.36 |
|
| 2011 |
Marshall MS, Burns LA, Sherrill CD. 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. PMID 22112061 DOI: 10.1063/1.3659142 |
0.432 |
|
| 2011 |
Hohenstein EG, Parrish RM, Sherrill CD, Turney JM, Schaefer HF. Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: investigating the fundamental forces of DNA-intercalator interactions. The Journal of Chemical Physics. 135: 174107. PMID 22070292 DOI: 10.1063/1.3656681 |
0.707 |
|
| 2011 |
Gibbs GV, Crawford TD, Wallace AF, Cox DF, Parrish RM, Hohenstein EG, Sherrill CD. Role of long-range intermolecular forces in the formation of inorganic nanoparticle clusters. The Journal of Physical Chemistry. A. 115: 12933-40. PMID 21939256 DOI: 10.1021/Jp204044K |
0.729 |
|
| 2011 |
Bozkaya U, Turney JM, Yamaguchi Y, Schaefer HF, Sherrill CD. Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory. The Journal of Chemical Physics. 135: 104103. PMID 21932872 DOI: 10.1063/1.3631129 |
0.402 |
|
| 2011 |
Hohenstein EG, Duan J, Sherrill CD. Origin of the surprising enhancement of electrostatic energies by electron-donating substituents in substituted sandwich benzene dimers. Journal of the American Chemical Society. 133: 13244-7. PMID 21815686 DOI: 10.1021/Ja204294Q |
0.669 |
|
| 2011 |
Faver JC, Benson ML, He X, Roberts BP, Wang B, Marshall MS, Kennedy MR, Sherrill CD, Merz KM. Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein-ligand Complexes. Journal of Chemical Theory and Computation. 7: 790-797. PMID 21666841 DOI: 10.1021/Ct100563B |
0.694 |
|
| 2011 |
Faver JC, Benson ML, He X, Roberts BP, Wang B, Marshall MS, Sherrill CD, Merz KM. The energy computation paradox and ab initio protein folding. Plos One. 6: e18868. PMID 21541343 DOI: 10.1371/Journal.Pone.0018868 |
0.369 |
|
| 2011 |
Burns LA, Vázquez-Mayagoitia A, Sumpter BG, Sherrill CD. Density-functional approaches to noncovalent interactions: a comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals. The Journal of Chemical Physics. 134: 084107. PMID 21361527 DOI: 10.1063/1.3545971 |
0.373 |
|
| 2011 |
Nguyen JHV, Viteri CR, Hohenstein EG, Sherrill CD, Brown KR, Odom B. Challenges of laser-cooling molecular ions New Journal of Physics. 13. DOI: 10.1088/1367-2630/13/6/063023 |
0.615 |
|
| 2011 |
Liu Y, Rawlston J, Swann AT, Takatani T, Sherrill CD, Ludovice PJ, Weck M. The bigger, the better: Ring-size effects of macrocyclic oligomeric Co(III)-salen catalysts Chemical Science. 2: 429-438. DOI: 10.1039/C0Sc00517G |
0.518 |
|
| 2011 |
Hohenstein EG, Jaeger HM, Carrell EJ, Tschumper GS, Sherrill CD. Accurate interaction energies for problematic dispersion-bound complexes: Homogeneous dimers of NCCN, P2, and PCCP Journal of Chemical Theory and Computation. 7: 2842-2851. DOI: 10.1021/ct200374m |
0.786 |
|
| 2011 |
Thanthiriwatte KS, Hohenstein EG, Burns LA, Sherrill CD. Assessment of the performance of DFT and DFT-D methods for describing distance dependence of hydrogen-bonded interactions Journal of Chemical Theory and Computation. 7: 88-96. DOI: 10.1021/ct100469b |
0.621 |
|
| 2010 |
Vázquez-Mayagoitia Á, Sherrill CD, Aprà E, Sumpter BG. An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations. Journal of Chemical Theory and Computation. 6: 727-34. PMID 26613303 DOI: 10.1021/Ct900551Z |
0.451 |
|
| 2010 |
Takatani T, Sears JS, Sherrill CD. Assessing the performance of density functional theory for the electronic structure of metal-salens: the M06 suite of functionals and the d⁴-metals. The Journal of Physical Chemistry. A. 114: 11714-8. PMID 20942498 DOI: 10.1021/Jp1046084 |
0.759 |
|
| 2010 |
Hohenstein EG, Sherrill CD. Efficient evaluation of triple excitations in symmetry-adapted perturbation theory via second-order Møller-Plesset perturbation theory natural orbitals. The Journal of Chemical Physics. 133: 104107. PMID 20849164 DOI: 10.1063/1.3479400 |
0.693 |
|
| 2010 |
Hohenstein EG, Sherrill CD. Density fitting of intramonomer correlation effects in symmetry-adapted perturbation theory. The Journal of Chemical Physics. 133: 014101. PMID 20614953 DOI: 10.1063/1.3451077 |
0.708 |
|
| 2010 |
Takatani T, Hohenstein EG, Malagoli M, Marshall MS, Sherrill CD. Basis set consistent revision of the S22 test set of noncovalent interaction energies. The Journal of Chemical Physics. 132: 144104. PMID 20405982 DOI: 10.1063/1.3378024 |
0.777 |
|
| 2010 |
Sherrill CD. Frontiers in electronic structure theory. The Journal of Chemical Physics. 132: 110902. PMID 20331271 DOI: 10.1063/1.3369628 |
0.425 |
|
| 2010 |
Geng Y, Takatani T, Hohenstein EG, Sherrill CD. Accurately characterizing the pi-pi interaction energies of indole-benzene complexes. The Journal of Physical Chemistry. A. 114: 3576-82. PMID 20175508 DOI: 10.1021/Jp9099495 |
0.77 |
|
| 2010 |
Bartlett RJ, Crawford TD, Head-Gordon M, Sherrill CD. Introduction to proceedings of Molecular Quantum Mechanics 2010: From methylene to DNA and beyond Molecular Physics. 108: 2437-2438. DOI: 10.1080/00268976.2010.527709 |
0.585 |
|
| 2010 |
Hohenstein EG, Sherrill CD. Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of π - π Journal of Chemical Physics. 132. DOI: 10.1063/1.3426316 |
0.698 |
|
| 2010 |
Marshall MS, Sears JS, Burns LA, Brédas JL, Sherrill CD. An error and efficiency analysis of approximations to Møller-Plesset perturbation theory Journal of Chemical Theory and Computation. 6: 3681-3687. DOI: 10.1021/Ct100468F |
0.755 |
|
| 2009 |
Marshall MS, Steele RP, Thanthiriwatte KS, Sherrill CD. Potential energy curves for cation-pi interactions: off-axis configurations are also attractive. The Journal of Physical Chemistry. A. 113: 13628-32. PMID 19886621 DOI: 10.1021/Jp906086X |
0.71 |
|
| 2009 |
Sherrill CD, Takatani T, Hohenstein EG. 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. The Journal of Physical Chemistry. A. 113: 10146-59. PMID 19689152 DOI: 10.1021/Jp9034375 |
0.791 |
|
| 2009 |
Johnson ER, Becke AD, Sherrill CD, DiLabio GA. Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes. The Journal of Chemical Physics. 131: 034111. PMID 19624185 DOI: 10.1063/1.3177061 |
0.376 |
|
| 2009 |
Takatani T, Sears JS, Sherrill CD. Assessing the performance of density functional theory for the electronic structure of metal-salens: the d6-metals. The Journal of Physical Chemistry. A. 113: 9231-6. PMID 19621915 DOI: 10.1021/Jp903865T |
0.781 |
|
| 2009 |
Ringer AL, Sherrill CD. Substituent effects in sandwich configurations of multiply substituted benzene dimers are not solely governed by electrostatic control. Journal of the American Chemical Society. 131: 4574-5. PMID 19278258 DOI: 10.1021/Ja809720R |
0.755 |
|
| 2009 |
Nyadong L, Hohenstein EG, Galhena A, Lane AL, Kubanek J, Sherrill CD, Fernández FM. Reactive desorption electrospray ionization mass spectrometry (DESI-MS) of natural products of a marine alga. Analytical and Bioanalytical Chemistry. 394: 245-54. PMID 19277616 DOI: 10.1007/S00216-009-2674-3 |
0.615 |
|
| 2009 |
Venkatasubbaiah K, Gill CS, Takatani T, Sherrill CD, Jones CW. A versatile co(bisalen) unit for homogeneous and heterogeneous cooperative catalysis in the hydrolytic kinetic resolution of epoxides. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 3951-5. PMID 19266511 DOI: 10.1002/Chem.200900030 |
0.517 |
|
| 2009 |
Sherrill CD, Sumpter BG, Sinnokrot MO, Marshall MS, Hohenstein EG, Walker RC, Gould IR. Assessment of standard force field models against high-quality ab initio potential curves for prototypes of pi-pi, CH/pi, and SH/pi interactions. Journal of Computational Chemistry. 30: 2187-93. PMID 19242959 DOI: 10.1002/Jcc.21226 |
0.801 |
|
| 2009 |
Hohenstein EG, Sherrill CD. Effects of heteroatoms on aromatic pi-pi interactions: benzene-pyridine and pyridine dimer. The Journal of Physical Chemistry. A. 113: 878-86. PMID 19132847 DOI: 10.1021/Jp809062X |
0.7 |
|
| 2009 |
Madhavan N, Takatani T, Sherrill CD, Weck M. Macrocyclic cyclooctene-supported AlCl-salen catalysts for conjugated addition reactions: effect of linker and support structure on catalysis. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 1186-94. PMID 19101958 DOI: 10.1002/Chem.200801611 |
0.506 |
|
| 2009 |
Crawford TD, Sherrill CD. Editorial: A special issue of Molecular Physics honoring Prof. Henry F. Schaefer III Molecular Physics. 107: 711. DOI: 10.1080/00268970902909382 |
0.472 |
|
| 2008 |
Hohenstein EG, Chill ST, Sherrill CD. Assessment of the Performance of the M05-2X and M06-2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules. Journal of Chemical Theory and Computation. 4: 1996-2000. PMID 26620472 DOI: 10.1021/Ct800308K |
0.643 |
|
| 2008 |
Nyadong L, Hohenstein EG, Johnson K, Sherrill CD, Green MD, Fernández FM. Desorption electrospray ionization reactions between host crown ethers and the influenza neuraminidase inhibitor oseltamivir for the rapid screening of Tamiflu. The Analyst. 133: 1513-22. PMID 18936828 DOI: 10.1039/B809471C |
0.634 |
|
| 2008 |
Sears JS, Sherrill CD. Assessing the performance of density functional theory for the electronic structure of metal-salens: the d2-metals. The Journal of Physical Chemistry. A. 112: 6741-52. PMID 18593130 DOI: 10.1021/jp802249n |
0.679 |
|
| 2008 |
Arnstein SA, Sherrill CD. Substituent effects in parallel-displaced pi-pi interactions. Physical Chemistry Chemical Physics : Pccp. 10: 2646-55. PMID 18464979 DOI: 10.1039/B718742D |
0.463 |
|
| 2008 |
Takatani T, Hohenstein EG, Sherrill CD. Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energy. The Journal of Chemical Physics. 128: 124111. PMID 18376912 DOI: 10.1063/1.2883974 |
0.755 |
|
| 2008 |
Sears JS, Sherrill CD. Assessing the performance of density functional theory for the electronic structure of metal-salens: the 3d(0)-metals. The Journal of Physical Chemistry. A. 112: 3466-77. PMID 18338876 DOI: 10.1021/jp711595w |
0.69 |
|
| 2008 |
Ringer AL, Sherrill CD. First principles computation of lattice energies of organic solids: the benzene crystal. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 2542-7. PMID 18181130 DOI: 10.1002/Chem.200701622 |
0.771 |
|
| 2008 |
Hohenstein EG, Chill ST, Sherrill CD. Assessment of the performance of the M05#2X and M06#2X exchange correlation functionals for noncovalent interactions in biomolecules Journal of Chemical Theory and Computation. 4: 1996-2000. DOI: 10.1021/ct800308k |
0.569 |
|
| 2007 |
Pieniazek PA, Arnstein SA, Bradforth SE, Krylov AI, Sherrill CD. Benchmark full configuration interaction and equation-of-motion coupled-cluster model with single and double substitutions for ionized systems results for prototypical charge transfer systems: noncovalent ionized dimers. The Journal of Chemical Physics. 127: 164110. PMID 17979322 DOI: 10.1063/1.2795709 |
0.532 |
|
| 2007 |
Ringer AL, Senenko A, Sherrill CD. Models of S/pi interactions in protein structures: comparison of the H2S benzene complex with PDB data. Protein Science : a Publication of the Protein Society. 16: 2216-23. PMID 17766371 DOI: 10.1110/Ps.073002307 |
0.752 |
|
| 2007 |
Temelso B, Sherrill CD, Merkle RC, Freitas RA. Ab initio thermochemistry of the hydrogenation of hydrocarbon radicals using silicon-, germanium-, tin-, and lead-substituted methane and isobutane. The Journal of Physical Chemistry. A. 111: 8677-88. PMID 17696410 DOI: 10.1021/Jp071797K |
0.729 |
|
| 2007 |
Crawford TD, Sherrill CD, Valeev EF, Fermann JT, King RA, Leininger ML, Brown ST, Janssen CL, Seidl ET, Kenny JP, Allen WD. PSI3: an open-source Ab Initio electronic structure package. Journal of Computational Chemistry. 28: 1610-6. PMID 17420978 DOI: 10.1002/Jcc.20573 |
0.825 |
|
| 2007 |
Bochevarov AD, Sherrill CD. Some simple results following from Löwdin's partitioning technique Journal of Mathematical Chemistry. 42: 59-64. DOI: 10.1007/S10910-006-9097-6 |
0.767 |
|
| 2007 |
Ringer AL, Sherrill CD, King RA, Crawford TD. Low-lying singlet excited states of isocyanogen International Journal of Quantum Chemistry. 108: 1137-1140. DOI: 10.1002/Qua.21586 |
0.78 |
|
| 2007 |
Sherrill CD, Dutta A, Abrams ML, Sears JS. Bond breaking in quantum chemistry: A comparison of single- and multi-reference methods Acs Symposium Series. 958: 75-88. |
0.789 |
|
| 2006 |
Temelso B, Sherrill CD, Merkle RC, Freitas RA. High-level ab initio studies of hydrogen abstraction from prototype hydrocarbon systems. The Journal of Physical Chemistry. A. 110: 11160-73. PMID 16986851 DOI: 10.1021/Jp061821E |
0.741 |
|
| 2006 |
Ringer AL, Figgs MS, Sinnokrot MO, Sherrill CD. Aliphatic C-H/pi interactions: Methane-benzene, methane-phenol, and methane-indole complexes. The Journal of Physical Chemistry. A. 110: 10822-8. PMID 16970377 DOI: 10.1021/Jp062740L |
0.831 |
|
| 2006 |
Sinnokrot MO, Sherrill CD. High-accuracy quantum mechanical studies of pi-pi interactions in benzene dimers. The Journal of Physical Chemistry. A. 110: 10656-68. PMID 16970354 DOI: 10.1021/Jp0610416 |
0.789 |
|
| 2006 |
Bochevarov AD, Temelso B, Sherrill CD. Hybrid correlation models based on active-space partitioning: seeking accurate O(N5) ab initio methods for bond breaking. The Journal of Chemical Physics. 125: 054109. PMID 16942205 DOI: 10.1063/1.2222350 |
0.817 |
|
| 2006 |
Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert AT, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA, Lochan RC, Wang T, Beran GJ, Besley NA, ... ... Sherrill CD, et al. Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics : Pccp. 8: 3172-91. PMID 16902710 DOI: 10.1039/B517914A |
0.772 |
|
| 2006 |
Sears JS, Sherrill CD. The electronic structure of oxo-Mn(salen): single-reference and multireference approaches. The Journal of Chemical Physics. 124: 144314. PMID 16626203 DOI: 10.1063/1.2187974 |
0.705 |
|
| 2006 |
Ringer AL, Sinnokrot MO, Lively RP, Sherrill CD. The effect of multiple substituents on sandwich and T-shaped pi-pi interactions. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 3821-8. PMID 16514687 DOI: 10.1002/Chem.200501316 |
0.814 |
|
| 2005 |
Tauer TP, Derrick ME, Sherrill CD. Estimates of the ab initio limit for sulfur-pi interactions: the H2S-benzene dimer. The Journal of Physical Chemistry. A. 109: 191-6. PMID 16839105 DOI: 10.1021/Jp046778E |
0.448 |
|
| 2005 |
Tauer TP, Sherrill CD. Beyond the benzene dimer: an investigation of the additivity of pi-pi interactions. The Journal of Physical Chemistry. A. 109: 10475-8. PMID 16834301 DOI: 10.1021/Jp0553479 |
0.427 |
|
| 2005 |
Bochevarov AD, Sherrill CD. Hybrid correlation models based on active-space partitioning: correcting second-order Moller-Plesset perturbation theory for bond-breaking reactions. The Journal of Chemical Physics. 122: 234110. PMID 16008433 DOI: 10.1063/1.1935508 |
0.815 |
|
| 2005 |
Sherrill CD, Piecuch P. The X1Sigmag+, B1Deltag, and B' 1Sigmag+ states of C2: a comparison of renormalized coupled-cluster and multireference methods with full configuration interaction benchmarks. The Journal of Chemical Physics. 122: 124104. PMID 15836366 DOI: 10.1063/1.1867379 |
0.445 |
|
| 2005 |
Temelso B, Sherrill CD. High accuracy ab initio studies of Li6+, Li6-, and three isomers of Li6. The Journal of Chemical Physics. 122: 064315. PMID 15740380 DOI: 10.1063/1.1846671 |
0.75 |
|
| 2005 |
Sears JS, Sherrill CD. On the choice of reference in multi-reference electronic structure theory: Minimal references for bond breaking Molecular Physics. 103: 803-814. DOI: 10.1080/00268970412331333023 |
0.696 |
|
| 2005 |
Sommer WJ, Yu K, Sears JS, Ji Y, Zheng X, Davis RJ, Sherrill CD, Jones CW, Week M. Investigations into the stability of tethered palladium(II) pincer complexes during heck catalysis Organometallics. 24: 4351-4361. DOI: 10.1021/Om048992V |
0.637 |
|
| 2005 |
Sherrill CD. Chapter 4 Bond Breaking in Quantum Chemistry Annual Reports in Computational Chemistry. 1: 45-56. DOI: 10.1016/S1574-1400(05)01004-2 |
0.406 |
|
| 2005 |
Abrams ML, Sherrill CD. Important configurations in configuration interaction and coupled-cluster wave functions Chemical Physics Letters. 412: 121-124. DOI: 10.1016/J.Cplett.2005.06.107 |
0.733 |
|
| 2005 |
Abrams ML, Sherrill CD. General-order single- and multi-reference configuration interaction and coupled-cluster theory: Symmetric dissociation of water Chemical Physics Letters. 404: 284-288. DOI: 10.1016/J.Cplett.2005.01.101 |
0.766 |
|
| 2004 |
Abrams ML, Sherrill CD. 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 methods. The Journal of Chemical Physics. 121: 9211-9. PMID 15538841 DOI: 10.1063/1.1804498 |
0.751 |
|
| 2004 |
Bochevarov AD, Sherrill CD. A general diagrammatic algorithm for contraction and subsequent simplification of second-quantized expressions. The Journal of Chemical Physics. 121: 3374-83. PMID 15303900 DOI: 10.1063/1.1774977 |
0.761 |
|
| 2004 |
Sinnokrot MO, Sherrill CD. Substituent effects in pi-pi interactions: sandwich and T-shaped configurations. Journal of the American Chemical Society. 126: 7690-7. PMID 15198617 DOI: 10.1021/Ja049434A |
0.781 |
|
| 2004 |
Bochevarov AD, Valeev EF, Sherrill CD. The electron and nuclear orbitals model: Current challenges and future prospects Molecular Physics. 102: 111-123. DOI: 10.1080/00268970410001668525 |
0.808 |
|
| 2004 |
Sinnokrot MO, Sherrill CD. Highly accurate coupled cluster potential energy curves for the benzene dimer: Sandwich, T-shaped, and parallel-displaced configurations Journal of Physical Chemistry A. 108: 10200-10207. DOI: 10.1021/Jp0469517 |
0.792 |
|
| 2004 |
Temelso B, Valeev EF, Sherrill CD. A Comparison of One-Particle Basis Set Completeness, Higher-Order Electron Correlation, Relativistic Effects, and Adiabatic Corrections for Spectroscopic Constants of BH, CH +, and NH Journal of Physical Chemistry A. 108: 3068-3075. DOI: 10.1021/Jp036933+ |
0.802 |
|
| 2004 |
Abrams ML, Sherrill CD. Natural orbitals as substitutes for optimized orbitals in complete active space wavefunctions Chemical Physics Letters. 395: 227-232. DOI: 10.1016/J.Cplett.2004.07.081 |
0.73 |
|
| 2003 |
Cody J, Dennisson J, Gilmore J, VanDerveer DG, Henary MM, Gabrielli A, Sherrill CD, Zhang Y, Pan CP, Burda C, Fahrni CJ. X-ray structures, photophysical characterization, and computational analysis of geometrically constrained copper(I)--phenanthroline complexes. Inorganic Chemistry. 42: 4918-29. PMID 12895116 DOI: 10.1021/Ic034529J |
0.31 |
|
| 2003 |
Sears JS, Sherrill CD, Krylov AI. A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions? Journal of Chemical Physics. 118: 9084-9094. DOI: 10.1063/1.1568735 |
0.72 |
|
| 2003 |
Valeev EF, Allen WD, Hernandez R, Sherrill CD, Schaefer HF. On the accuracy limits of orbital expansion methods: Explicit effects of k-functions on atomic and molecular energies Journal of Chemical Physics. 118: 8594-8610. DOI: 10.1063/1.1566744 |
0.738 |
|
| 2003 |
Valeev EF, Sherrill CD. The diagonal Born-Oppenheimer correction beyond the Hartree-Fock approximation Journal of Chemical Physics. 118: 3921-3927. DOI: 10.1063/1.1540626 |
0.635 |
|
| 2003 |
Abrams ML, Sherrill CD. A comparison of polarized double-zeta basis sets and natural orbitals for full configuration interaction benchmarks Journal of Chemical Physics. 118: 1604-1609. DOI: 10.1063/1.1532313 |
0.75 |
|
| 2003 |
Dutta A, Sherrill CD. Full configuration interaction potential energy curves for breaking bonds to hydrogen: An assessment of single-reference correlation methods Journal of Chemical Physics. 118: 1610-1619. DOI: 10.1063/1.1531658 |
0.468 |
|
| 2003 |
Abrams ML, Sherrill CD. An assessment of the accuracy of multireference configuration interaction (MRCI) and complete-active-space second-order perturbation theory (CASPT2) for breaking bonds to hydrogen Journal of Physical Chemistry A. 107: 5611-5616. DOI: 10.1021/Jp034669E |
0.723 |
|
| 2003 |
Sinnokrot MO, Sherrill CD. Unexpected substituent effects in face-to-face π-stacking interactions Journal of Physical Chemistry A. 107: 8377-8379. DOI: 10.1021/Jp030880E |
0.788 |
|
| 2002 |
Sinnokrot MO, Valeev EF, Sherrill CD. Estimates of the ab initio limit for pi-pi interactions: the benzene dimer. Journal of the American Chemical Society. 124: 10887-93. PMID 12207544 DOI: 10.1021/Ja025896H |
0.83 |
|
| 2002 |
Abrams ML, Valeev EF, Sherrill CD, Crawford TD. The equilibrium geometry, harmonic vibrational frequencies, and estimated ab initio limit for the barrier to planarity of the ethylene radical cation Journal of Physical Chemistry A. 106: 2671-2675. DOI: 10.1021/Jp0134143 |
0.81 |
|
| 2002 |
Hoffmann MR, Sherrill CD, Leininger ML, Schaefer HF. Optimization of MCSCF excited states using directions of negatie curvature Chemical Physics Letters. 355: 183-192. DOI: 10.1016/S0009-2614(02)00208-7 |
0.332 |
|
| 2001 |
Sinnokrot MO, Sherrill CD. Density functional theory predictions of anharmonicity and spectroscopic constants for diatomic molecules Journal of Chemical Physics. 115: 2439-2448. DOI: 10.1063/1.1386412 |
0.779 |
|
| 2001 |
Cohen RD, Sherrill CD. The performance of density functional theory for equilibrium molecular properties of symmetry breaking molecules Journal of Chemical Physics. 114: 8257-8269. DOI: 10.1063/1.1365419 |
0.323 |
|
| 2001 |
Byrd EFC, Sherrill CD, Head-Gordon M. The theoretical prediction of molecular radical species: A systematic study of equilibrium geometries and harmonic vibrational frequencies Journal of Physical Chemistry A. 105: 9736-9747. DOI: 10.1021/Jp011132X |
0.574 |
|
| 2001 |
Leininger ML, Sherrill CD, Allen WD, Schaefer HF. Systematic study of selected diagonalization methods for configuration interaction matrices Journal of Computational Chemistry. 22: 1574-1589. DOI: 10.1002/Jcc.1111 |
0.57 |
|
| 2000 |
Sherrill CD, Byrd EFC, Head-Gordon M. Complete basis set extrapolations for low-lying triplet electronic states of acetylene and vinylidene Journal of Chemical Physics. 113: 1447-1454. DOI: 10.1063/1.481956 |
0.537 |
|
| 2000 |
Leininger ML, Allen WD, Schaefer HF, Sherrill CD. Is Moller - Plesset perturbation theory a convergent ab initio method? Journal of Chemical Physics. 112: 9213-9222. DOI: 10.1063/1.481764 |
0.634 |
|
| 2000 |
Krylov AI, Sherrill CD, Head-Gordon M. Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models Journal of Chemical Physics. 113: 6509-6527. DOI: 10.1063/1.1311292 |
0.653 |
|
| 2000 |
Gwaltney SR, Sherrill CD, Head-Gordon M, Krylov AI. Second-order perturbation corrections to singles and doubles coupled-cluster methods: general theory and application to the valence optimized doubles model Journal of Chemical Physics. 113: 3548-3560. DOI: 10.1063/1.1286597 |
0.786 |
|
| 1999 |
Sherrill CD, Schaefer HF. The Configuration Interaction Method: Advances in Highly Correlated Approaches Advances in Quantum Chemistry. 34: 143-269. DOI: 10.1016/S0065-3276(08)60532-8 |
0.399 |
|
| 1999 |
Sherrill CD, Lee MS, Head-Gordon M. On the performance of density functional theory for symmetry-breaking problems Chemical Physics Letters. 302: 425-430. DOI: 10.1016/S0009-2614(99)00206-7 |
0.52 |
|
| 1998 |
Van Huis TJ, Leininger ML, Sherrill CD, Schaefer HF. Full configuration interaction energies, geometries, and quartic force fields of the nitrenium ion Collection of Czechoslovak Chemical Communications. 63: 1107-1142. DOI: 10.1135/Cccc19981107 |
0.396 |
|
| 1998 |
Krylov AI, Sherrill CD, Byrd EFC, Head-Gordon M. Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model Journal of Chemical Physics. 109: 10669-10678. DOI: 10.1063/1.477764 |
0.694 |
|
| 1998 |
Sherrill CD, Krylov AI, Byrd EFC, Head-Gordon M. Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O4 + Journal of Chemical Physics. 109: 4171-4181. DOI: 10.1063/1.477023 |
0.612 |
|
| 1998 |
Leininger ML, Sherrill CD, Allen WD, Schaefer HF. Benchmark configuration interaction spectroscopic constants for X 1Σq + C2 and X 1Σ+ CN+ Journal of Chemical Physics. 108: 6717-6721. DOI: 10.1063/1.476087 |
0.581 |
|
| 1998 |
Sherrill CD, Leininger ML, Van Huis TJ, Schaefer HF. Structures and vibrational frequencies in the full configuration interaction limit: Predictions for four electronic states of methylene using a triple-zeta plus double polarization (TZ2P) basis Journal of Chemical Physics. 108: 1040-1049. DOI: 10.1063/1.475465 |
0.417 |
|
| 1997 |
Hoffman BC, Sherrill CD, Schaefer HF. Comparison between molecular geometry and harmonic vibrational frequency predictions from CISD[TQ] and CISDTQ wave functions for hydrogen sulfide Journal of Chemical Physics. 107: 10616-10619. DOI: 10.1063/1.474176 |
0.326 |
|
| 1997 |
King RA, Sherrill CD, Schaefer HF. Molecular geometry and vibrational frequency predictions from the CISD[TQ] wavefunction: The water molecule Spectrochimica Acta - Part a: Molecular and Biomolecular Spectroscopy. 53: 1163-1168. DOI: 10.1016/S1386-1425(97)00023-1 |
0.371 |
|
| 1997 |
Sherrill CD, Huis TJV, Yamaguchi Y, Schaefer HF. Full configuration interaction benchmarks for the states of methylene Journal of Molecular Structure-Theochem. 400: 139-156. DOI: 10.1016/S0166-1280(97)90275-X |
0.307 |
|
| 1997 |
Yamaguchi Y, Huis TJV, Sherrill CD, Schaefer HF. The X˜1A1, a˜3B1, a˜1B˜1, and B˜1A1 electronic states of SiH2 Theoretical Chemistry Accounts. 97: 341-349. DOI: 10.1007/S002140050270 |
0.335 |
|
| 1996 |
Sherrill CD, Vacek G, Yamaguchi Y, Schaefer HF, Stanton JF, Gauss J. The à 1Au state and the T2 potential surface of acetylene: Implications for triplet perturbations in the fluorescence spectra of the à state Journal of Chemical Physics. 104: 8507-8515. DOI: 10.1063/1.471658 |
0.392 |
|
| 1996 |
Vacek G, Sherrill CD, Yamaguchi Y, Schaefer HF. The anomalous behavior of the Zeeman anticrossing spectra of à 1Au acetylene: Theoretical considerations The Journal of Chemical Physics. 104: 1774-1778. DOI: 10.1063/1.471646 |
0.327 |
|
| 1996 |
Sherrill CD, Brandow CG, Allen WD, Schaefer HF. Cyclopropyne and silacyclopropyne: A world of difference Journal of the American Chemical Society. 118: 7158-7163. DOI: 10.1021/Ja960762N |
0.582 |
|
| 1996 |
Hoffman BC, Sherrill CD, Schaefer HF. Monomethyl gallium: Prelude to experiment Journal of Molecular Structure: Theochem. 370: 93-95. DOI: 10.1016/S0166-1280(96)04628-3 |
0.313 |
|
| 1995 |
Leininger ML, Sherrill CD, Schaefer HF. N8: A structure analogous to pentalene, and other high energy density minima Journal of Physical Chemistry. 99: 2324-2328. DOI: 10.1021/J100008A013 |
0.318 |
|
| 1994 |
Fermann JT, Sherrill CD, Crawford TD, Schaefer HF. Benchmark studies of electron correlation in six-electron systems The Journal of Chemical Physics. 100: 8132-8139. DOI: 10.1063/1.466807 |
0.585 |
|
| 1994 |
Sherrill CD, Schaefer HF. The à 1A‘ state of isocyanogen (CNCN) The Journal of Chemical Physics. 100: 8920-8924. DOI: 10.1063/1.466696 |
0.338 |
|
| 1993 |
Lundberg JK, Field RW, Sherrill CD, Seidl ET, Xie Y, Schaefer HF. Acetylene: Synergy between theory and experiment The Journal of Chemical Physics. 98: 8384-8391. DOI: 10.1063/1.464496 |
0.403 |
|
| 1992 |
Sherrill CD, Seidl ET, Schaefer HF. Closs's diradical: Some surprises on the potential energy hypersurface Journal of Physical Chemistry. 96: 3712-3716. DOI: 10.1021/J100188A029 |
0.382 |
|
| Show low-probability matches. |