C. David Sherrill, Ph.D. - Publications

Affiliations: 
Chemistry Georgia Institute of Technology, Atlanta, GA 
Area:
quantum chemistry
Website:
http://vergil.chemistry.gatech.edu/

189 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
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  1
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  0.6
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  0.6
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  0.68
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  0.96
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  0.6
2017 Condoluci J, Janardan S, Calvin AT, Rugango R, Shu G, Sherrill CD, Brown KR. Reassigning the CaH+ 11Σ → 21Σ vibronic transition with CaD. The Journal of Chemical Physics. 147: 214309. PMID 29221395 DOI: 10.1063/1.5016556  0.4
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  0.6
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  0.68
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  1
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  0.76
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  0.6
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  0.4
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  1
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  1
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  1
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  1
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  0.4
2016 DePrince AE, Hammond JR, Sherrill CD. Iterative Coupled-Cluster Methods on Graphics Processing Units Electronic Structure Calculations On Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics. 279-299. DOI: 10.1002/9781118670712.ch13  0.4
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  1
2015 Carson BE, Parker TM, Hohenstein EG, Brizius GL, Komorner W, King RA, Collard DM, Sherrill CD. Competition Between π-π and CH/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  1
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  1
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  0.4
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  1
2015 Feng Y, Burns LA, Lee LC, Sherrill CD, Jones CW. Co(III) complexes of tetradentate X3L type ligands: Synthesis, electronic structure, and reactivity Inorganica Chimica Acta. 430: 30-35. DOI: 10.1016/j.ica.2015.01.036  0.4
2015 Fortenberry RC, McDonald AR, Shepherd TD, Kennedy M, Sherrill CD. PSI4Education: Computational chemistry labs using free software Acs Symposium Series. 1193: 85-98.  0.4
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  1
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  0.8
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  0.6
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  1
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  0.4
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  1
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  0.4
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  1
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  1
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  1
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  1
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  1
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  0.4
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  0.4
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. DOI: 10.1021/ct400149j  1
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  1
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  0.4
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  1
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  0.4
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  1
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  1
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  1
2013 Parker TM, Hohenstein EG, Parrish RM, Hud NV, Sherrill CD. Quantum-mechanical analysis of the energetic contributions to Ï€ stacking in nucleic acids versus rise, twist, and slide. Journal of the American Chemical Society. 135: 1306-16. PMID 23265256 DOI: 10.1021/ja3063309  1
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  1
2013 Sherrill CD. Energy component analysis of π interactions. Accounts of Chemical Research. 46: 1020-8. PMID 23020662 DOI: 10.1021/ar3001124  1
2013 Deprince AE, Sherrill CD. Accuracy and efficiency of coupled-cluster theory using density fitting/cholesky decomposition, frozen natural orbitals, and a t 1-transformed hamiltonian Journal of Chemical Theory and Computation. 9: 2687-2696. DOI: 10.1021/ct400250u  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2012 Hohenstein EG, Sherrill CD. Wavefunction methods for noncovalent interactions Wiley Interdisciplinary Reviews: Computational Molecular Science. 2: 304-326. DOI: 10.1002/wcms.84  1
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  1
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  1
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  0.56
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2011 Marshall MS, Sherrill CD. Dispersion-weighted explicitly correlated coupled-cluster theory [DW-CCSD(T**)-F12] Journal of Chemical Theory and Computation. 7: 3978-3982. DOI: 10.1021/ct200600p  1
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  1
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  1
2011 Jaeger HM, Schaefer HF, Hohenstein EG, David Sherrill C. Structures of protonated benzene dimer and intermolecular interaction decomposition via symmetry-adapted perturbation theory Computational and Theoretical Chemistry. 973: 47-52. DOI: 10.1016/j.comptc.2011.06.027  0.84
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  0.36
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  1
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  1
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  1
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  1
2010 Sherrill CD. Frontiers in electronic structure theory. The Journal of Chemical Physics. 132: 110902. PMID 20331271 DOI: 10.1063/1.3369628  1
2010 Lippert CA, Arnstein SA, Sherrill CD, Soper JD. Redox-active ligands facilitate bimetallic O2 homolysis at five-coordinate oxorhenium(V) centers. Journal of the American Chemical Society. 132: 3879-92. PMID 20192214 DOI: 10.1021/ja910500a  0.48
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  1
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  1
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  1
2010 Vázquez-Mayagoitia A, 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: 727-734. DOI: 10.1021/ct900551z  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2009 Sherrill CD. Computations of noncovalent π interactions Reviews in Computational Chemistry. 26: 1-38.  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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.  1
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  1
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  1
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  1
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  1
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  0.84
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2005 Abrams ML, David Sherrill C. On the orbital dependence of compact, weight-selected configuration interaction and coupled-cluster wave functions Molecular Physics. 103: 3315-3320. DOI: 10.1080/00268970500302436  0.76
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  1
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  1
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  1
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  1
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  1
2005 McKendree TL, Freitas RA, Globus A, Levit MC, Sherrill CD, Li M, Merkle RC. Challenges of molecular nanotechnology for space exploration Collection of Technical Papers - Aiaa Space 2005 Conference and Exposition. 1.  1
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  1
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  1
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  1
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  1
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  1
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+  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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: 4918-4929.  1
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  1
2002 Krylov AI, David Sherrill C. Perturbative corrections to the equation-of-motion spin-flip self-consistent field model: Application to bond-breaking and equilibrium properties of diradicals Journal of Chemical Physics. 116: 3194-3203. DOI: 10.1063/1.1445116  0.88
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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.  1
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  1
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  1
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.  1
1998 Stephens JC, Yamaguchi Y, Sherrill CD, Schaefer HF. X̃ 3B1, ã1A1, b̃ 1B1, and c̃ 1Σg + electronic states of NH2 + Journal of Physical Chemistry A. 102: 3999-4006.  1
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.  1
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.  1
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.  1
1997 Yamaguchi Y, Van Huis TJ, Sherrill CD, Schaefer HF. The X̃1A1, ã3B1, Ã1B1, and B̃1A1 electronic states of SiH2 Theoretical Chemistry Accounts. 97: 341-349.  1
1997 Van Huis TJ, Yamaguchi Y, Sherrill CD, Schaefer HF. X̃ 1A1, ã 3B1, Ã 1B1, and B̃ 1A1 electronic states of PH+ 2 Journal of Physical Chemistry A. 101: 6955-6963.  1
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.  1
1997 Sherrill CD, Van Huis TJ, Yamaguchi Y, Schaefer HF. Full configuration interaction benchmarks for the X̃ 3B1, ã 1A1, b̃ 1B1 and c̃ 1A1 states of methylene Journal of Molecular Structure: Theochem. 400: 139-156.  1
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  1
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  1
1996 Sherrill CD, Schaefer HF. Compact variational wave functions incorporating limited triple and quadruple substitutions Journal of Physical Chemistry. 100: 6069-6075.  1
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.  1
1996 Yamaguchi Y, Sherrill CD, Schaefer HF. The X̃ 3B1, ã 1A1, b̃ 1B1, and c̃ 1A1 electronic states of CH2 Journal of Physical Chemistry. 100: 7911-7918.  1
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.  1
1995 Sherrill CD, Schaefer HF. 1-Silavinylidene: The first unsaturated silylene Journal of Physical Chemistry. 99: 1949-1952.  1
1994 Sherrill CD, Schaefer HF. The à 1A″ state of isocyanogen (CNCN) The Journal of Chemical Physics. 100: 8920-8924.  1
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.  1
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.  1
1992 Sherrill CD, Seidl ET, Schaefer HF. Closs's diradical: Some surprises on the potential energy hypersurface Journal of Physical Chemistry. 96: 3712-3716.  1
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