Center for Computational Molecular Science and Technology Georgia Institute of Technology Center for Computational Molecular Science and Technology School of Chemistry and Biochemistry
  1. Diffusional effects on the reversible excited-state proton transfer. From experiments to Brownian dynamics simulations, A. V. Popov, EA Gould, M. A. Salvitti, R. Hernandez and K. M. Solntsev, Physical Chemistry Chemical Physics, 13, 14914-14927 (2011).
  2. Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals, L. A. Burns, A. Vazquez-Mayagoitia, B. G. sumpter and C. D. Sherrill, Journal Of Chemical Physics, 134, 084107 (2011).
  3. Absence of Enhanced Diffusion in the Dynamics of a Thick Needle through Three-Dimensional Fixed Spherical Scatterers, A. K. Tucker and R. Hernandez, Journal Of Physical Chemistry B, 115, 4412-4418 (2011).
  4. Origin of the Surprising Enhancement of Electrostatic Energies by Electron-Donating Substituents in Substituted Sandwich Benzene Dimers, E. G. Hohenstein, J. Duan and C. D. Sherrill, Journal of the American Chemical Society, 133, 13244-13247 (2011).
  5. Accurate Interaction Energies for Problematic Dispersion-Bound Complexes: Homogeneous Dimers of NCCN, P(2), and PCCP, E. G. Hohenstein, H. M. jaeger, E. J. Carrell, G. S. Tschumper and C. D. Sherrill, Journal of Chemical Theory and Computation, 7, 2842-2851 (2011).
  6. Structures of protonated benzene dimer and intermolecular interaction decomposition via symmetry-adapted perturbation theory, H. M. Jaeger, H. F. Schaefer, E. G. Hohenstein and C. D. Sherrill, Computational and Theoretical Chemistry, 973, 47-52 (2011).
  7. Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals, J. S. Sears, T. Koerzdoerfer, CR Zhang and JL Bredas, Journal Of Chemical Physics, 135, 151103 (2011).
  8. Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: Investigating the fundamental forces of DNA-intercalator interactions, E. G. Hohenstein, R. M. Parrish, C. D. Sherrill, J. M. Turney and H. F. Schaefer, Journal Of Chemical Physics, 135, 174107 (2011).
  9. Design of Efficient Am bipolar Host Materials for Organic Blue Electrophosphorescence: Theoretical Characterization of Hosts Based on Carbazole Derivatives, D. Kim, V. Coropceanu and JL Bredas, Journal of the American Chemical Society, 133, 17895-17900 (2011).
  10. Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein-Ligand Complexes, J. C. Faver, M. L. Benson, X. A. He, B. P. Roberts, B.Wang, M. S. Marshall, M. R. Kennedy, C. D. Sherrill and K. M. Merz, Journal of Chemical Theory and Computation, 7, 790-797 (2011).
  11. Basis set convergence of the coupled-cluster correction, delta(CCSD(T))(MP2): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases, M. S. Marshall, L. A. Burns, and C. D. Sherrill, Journal Of Chemical Physics, 135, 194102 (2011).
  12. Density Fitting of Intramonomer Correlation Effects in Symmetry-Adapted Perturbation Theory, E. G. Hohenstein and C. D. Sherrill, Journal Of Chemical Physics, 133, 014101 (2010).
  13. Density Fitting and Cholesky Decomposition Approximations in Symmetry-adapted Perturbation Theory: Implementation and Application to Probe the Nature of π-π Interactions in Linear Acenes, E. G. Hohenstein and C. D. Sherrill, Journal Of Chemical Physics, 132, 184111 (2010).
  14. Basis Set Consistent Revision of the S22 Test Set of Noncovalent Interaction Energies, T. Takatani, E. G. Hohenstein, M. Malagoli, M. S. Marshall, and C. D. Sherrill, Journal Of Chemical Physics, 132, 144104 (2010).
  15. Redox-Active Ligands Facilitate Bimetallic O2 Homolysis at Five-Coordinate Oxorhenium(V) Centers, C. A. Lippert, S. A. Arnstein, C. D. Sherrill, and J. D. Soper, Journal Of The American Chemical Society, 132, 3879-3892 (2010).
  16. Frontiers in Electronic Structure Theory, C. D. Sherrill, Journal Of Chemical Physics, 132, 110902 (2010).
  17. Accurately Characterizing the π-π Interaction Energies of Indole-Benzene Complexes, Y. Geng, T. Takatani, E. G. Hohenstein, and C. D. Sherrill, Journal Of Physical Chemistry, 114, 3576-3582 (2010).
  18. An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations, A. Vazquez-Mayagoitia, C. D. Sherrill, E. Apra, and B. G. Sumpter, Journal of Chemical Theory and Computation, 6, 727-734 (2010).
  19. Effects of Heteroatoms On Aromatic π-π Interactions: Benzene-Pyridine and Pyridine Dimer, E. G. Hohenstein and C. D. Sherrill, Journal Of Physical Chemistry A, 113, 878-886 (2010).
  20. Adaptive Steered Molecular Dynamics of the Long-Distance Unfolding of Neuropeptide Y, G Ozer, E. F. Valeev, S. Quirk and R. Hernandez, Journal of Chemical Theory and Computation, 6, 3026-3038 (2010).
  21. An Error and Efficiency Analysis of Approximations to Moller-Plesset Perturbation Theory, M. S. Marshall, J. S. Sears, L. A. Burns, JL Bredas and C. D. Sherrill, Journal of Chemical Theory and Computation, 6, 3681-3687 (2010).
  22. Efficient evaluation of triple excitations in symmetry-adapted perturbation theory via second-order Moller-Plesset perturbation theory natural orbitals, E. G. Hohenstein and C. D. Sherrill, Journal Of Chemical Physics, 133, 104107 (2010).
  23. Transition state theory in liquids beyond planar dividing surfaces, R. Hernandez, T. Uzer, and T. Bartsch, Chemical Physics, 370, 270-276 (2010).
  24. Assessment of Standard Force Field Models Against High-Quality Ab Initio Potential Curves for Prototypes of π-π, CH/π, and SH/π Interactions, C. D. Sherrill, B. G. Sumpter, M. O. Sinnokrot, M. S. Marshall, E. G. Hohenstein, R. C. Walker, and I. R. Gould, Journal of Computational Chemistry, 30, 2187-2193 (2009).
  25. Computations of Noncovalent π Interactions, C. D. Sherrill, Reviews in Computational Chemistry, Vol. 26, 1-38 (2009).
  26. Organic Photovoltaics, Kippelen, B, Bredas, JL, Energy & Environmental Science, 2, 251-261 (2009).
  27. Potential Energy Curves for Cation--π Interactions: Off-Axis Configurations Are Also Attractive, M. S. Marshall, R. P. Steele, K. S. Thanthiriwatte, and C. D. Sherrill, Journal Of Physical Chemistry A, 113, 13628-13632 (2009).
  28. 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, C. D. Sherrill, T. Takatani, and E. G. Hohenstein, Journal Of Physical Chemistry A, 113, 10146-10159 (2009).
  29. Assessing the Performance of Density Functional Theory for the Electronic Structure of Metal-Salens: The D6-Metals, T. Takatani, J. S. Sears, and C. D. Sherrill, Journal Of Physical Chemistry A, 113, 9231-9236 (2009).
  30. Oscillations in Meta-generalized-gradient Aproximation Potential Energy Surfaces for Dispersion-bound Complexes, E. R. Johnson, A. D. Becke, C. D. Sherrill, and G. A. DiLabio, Journal Of Chemical Physics, 131, 034111 (2009).
  31. A Special Issue of Molecular Physics Honoring Prof. Henry F. Schaefer III, T. D. Crawford and C. D. Sherrill, Molecular Physics, 107, 711-711 (2009).
  32. A Versatile Co(bisalen) Unit for Homogeneous and Heterogeneous Cooperative Catalysis in the Hydrolytic Kinetic Resolution of Epoxides, K. Venkatasubbaiah, C. S. Gill, T. Takatani, C. D. Sherrill, and C. W. Jones, Chemistry-A European Journal, 15, 3951-3955 (2009).
  33. Substituent Effects in Sandwich Configurations of Multiply Substituted Benzene Dimers Are Not Solely Governed By Electrostatic Control, A. L. Ringer and C. D. Sherrill, Journal Of The American Chemical Society, 131, 4574-4575 (2009).
  34. Reactive Desorption Electrospray Ionization Mass Spectrometry (DESI-MS) of Natural Products of Marine Alga, L. Nyadong, E. G. Hohenstein, A. Galhena, A. L. Lane, J. Kubanek, C. D. Sherrill, and F. M. Fernández, Anal. Bioanal. Chem., 394, 245-254 (2009).
  35. Macrocyclic Cyclooctene-supported Salen(AlCl) Catalysts for Conjugated Addition Reactions: Effect of Linker and Support-structure On Catalysis, N. Madhavan, T. Takatani, C. D. Sherrill, and M. Weck, Chemistry-A European Journal, 15, 1186-1194 (2009).
  36. Effects of Heteroatoms on Aromatic pi-pi Interactions: Benzene-Pyridine and Pyridine Dimer, E. G. Hohenstein and C. D. Sherrill, Journal Of Physical Chemistry A, 113, 878-886 (2009).
  37. Substituent Effects in Sandwich Configurations of Multiply Substituted Benzene Dimers Are Not Solely Governed By Electrostatic Control, A. Ringer and C. D. Sherrill, Journal of the American Chemical Society, 131, 4574 (2009).
  38. Diffusion in a nonequilibrium binary mixture of hard spheres swelling at different rates, A. V. Popov and R. Hernandez, Journal Of Chemical Physics, 131, 024503 (2009).
  39. Quantum-Chemical Approach To Electronic Coupling: Application To Charge Separation And Charge Recombination Pathways In A Model Molecular Donor-Acceptor System For Organic Solar Cells, Kawatsu, T; Coropceanu, V; Ye, AJ; Bredas, JL, Journal Of Physical Chemistry C, 112, 3429-3433 (2008).
  40. Assessment of the Performance of the M05-2X and M06-2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules, E. G. Hohenstein, S. T. Chill and C. D. Sherrill, Journal of Chemical Theory and Computation, 4, 1996-2000 (2008).
  41. Transition-State Theory Rate Calculations with a Recrossing-Free Moving Dividing Surface, T. Bartsch, T. Uzer, J. M. Moix and R. Hernandez, Journal Of Physical Chemistry B, 112, 206-212 (2008).
  42. Momentum and Velocity Autocorrelation Functions of a Diatomic Molecule Are Not Necessarily Proportional to Each Other, J. M. Moix and R. Hernandez, Journal Of Physical Chemistry B, 112, 213-218 (2008).
  43. Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energy, T. Takatani, E. G. Hohenstein and C. D. Sherrill, Journal Of Chemical Physics, 128, 124111 (2008).
  44. Low-lying singlet excited states of isocyanogen, A. L. Ringer1, C. D. Sherrill, R. A. King and T. D. Crawford, International Journal Of Quantum Chemistry, 108, 1137-1140 (2008).
  45. First Principles Computation of Lattice Energies of Organic Solids: The Benzene Crystal, A. L. Ringer and C. D. Sherrill, Chemistry-A European Journal, 14, 2542-2547 (2008).
  46. Substituent effects in parallel-displaced π–π interactions, S. A. Arnstein and C. D. Sherrill, Physical Chemistry Chemical Physics, 10, 2646-2655 (2008).