- Polarization-Bound Quasi-Continuum States Are Responsible for the "Blue Tail" in the Optical Absorption Spectrum of the Aqueous Electron
- Published: April 05, 2011 r 2011 American Chemical Society 1296 dx.doi.org/10.1021/ct100607w |J. Chem. Theory Comput. 2011, 7, 12961306
- THE JOURNAL OF CHEMICAL PHYSICS 134, 117102 (2011) Response to "Comment on `A smooth, nonsingular, and faithful
- Supporting Information for "A smooth, non-singular, and faithful discretization
- A one-electron model for the aqueous electron that includes many-body electron-water polarization: Bulk equilibrium structure, vertical
- Supporting information for "Polarization-bound quasi-continuum states
- Published on Web Date: December 29, 2009 r 2009 American Chemical Society 556 DOI: 10.1021/jz900282c |J. Phys. Chem. Lett. 2010, 1, 556561
- Supporting information for "Polarizable continuum reaction-field solvation models affording smooth potential energy surfaces"
- Subscriber access provided by OHIO STATE UNIV Journal of the American Chemical Society is published by the American Chemical
- Supporting information for "A long-range-corrected density functional that performs well for both ground-state properties and
- Simultaneous benchmarking of ground-and excited-state properties with long-range-corrected density functional theory
- Influence of Structure on Electron Correlation Effects and Electron-Water Dispersion Interactions in Anionic Water Clusters
- Charge-Transfer Excited States in a -Stacked Adenine Dimer, As Predicted Using Long-Range-Corrected Time-Dependent Density Functional Theory
- Simple Methods To Reduce Charge-Transfer Contamination in Time-Dependent Density-Functional
- Accelerated, energy-conserving BornOppenheimer molecular dynamics via Fock matrix extrapolation
- Calculation of Electron Detachment Energies for Water Cluster Anions: An Appraisal of Electronic Structure Methods, with Application to (H2O)20
- Response to "Comment on `Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics,
- Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence
- N-representability and variational stability in natural orbital functional theory
- John M. Herbert May 2011 Department of Chemistry Voice: (614) 292-6851
- Non-covalent interactions in extended systems described by the Effective Fragment Potential method: Theory and
- Structure and spectroscopy of NenSH ,,A~ 2 ... complexes using adiabatic
- THE JOURNAL OF CHEMICAL PHYSICS 134, 094118 (2011) An efficient, fragment-based electronic structure method for molecular
- The static-exchange electron-water pseudopotential, in conjunction with a polarizable water model: A new Hamiltonian for hydrated-electron
- Self-interaction in natural orbital functional theory John M. Herbert a,*, John E. Harriman b
- Symbolic Implementation of Arbitrary-order Perturbation Theory Using
- DOI: 10.1126/science.1198191 , 1387 (2011);331Science
- Magnitude and Significance of the Higher-Order Reduced Density
- COMMUNICATIONS Adiabatic diffusion Monte Carlo approaches for studies of ground
- ANLIMCS-TM-222 A General Formula for
- Infrared photodissociation of a water molecule from a flexible molecule-H2O complex: Rates and conformational product yields
- Extensivity and the contracted Schrodinger equation John M. Herbert and John E. Harrimana)
- First-principles, quantum-mechanical simulations of electron solvation by a water cluster John M. Herbert, and Martin Head-Gordon
- Time-resolved infrared spectroscopy of the lowest triplet state of thymine and thymidine
- A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory
- Supporting Information for: "Simultaneous benchmarking of ground-and excited-state
- Supporting Information for: "Both intra-and interstrand charge-transfer excited states in aqueous B-DNA are present at
- Supplementary Material for "An efficient, fragment-based electronic structure method for molecular systems: Self-consistent polarization with perturbative two-body
- Supplementary data for "Symmetric versus asymmetric discretization of the integral equations in polarizable
- Renormalized ladder-type expansions for many-particle propagators John M. Herbert*
- Symmetric versus asymmetric discretization of the integral equations in polarizable continuum solvation models
- THE JOURNAL OF CHEMICAL PHYSICS 134, 204110 (2011) A simple polarizable continuum solvation model for electrolyte solutions
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- Stabilization and rovibronic spectra of the T-shaped and linear ground-state conformers of a weakly bound rare-gashomonuclear
- Charge Penetration and the Origin of Large O-H Vibrational Red-Shifts in Hydrated-Electron Clusters, (H2O)n
- Ab Initio Investigation of Electron Detachment in Dicarboxylate Dianions John M. Herbert and J. V. Ortiz*
- Comparison of Two-Electron Densities Reconstructed from One-Electron
- Supporting information for "Time-dependent density-functional description of the 1
- Supporting information for "A one-electron model for the aqueous electron that includes
- Accuracy and limitations of second-order many-body perturbation theory for predicting vertical detachment energies of solvated-electron clustersw
- Contraction relations for Grassmann products of reduced density matrices and implications for density matrix reconstruction
- THE JOURNAL OF CHEMICAL PHYSICS 133, 244111 (2010) A smooth, nonsingular, and faithful discretization scheme for polarizable
- 1 Cumulants, extensivity, and the connected formulation of the contracted Schrodinger equation 1
- Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers
- Published: June 13, 2011 r 2011 American Chemical Society 2085 dx.doi.org/10.1021/ct200265t |J. Chem. Theory Comput. 2011, 7, 20852093
- John M. Herbert July 2011 Department of Chemistry Voice: (614) 292-6851
- Published: October 25, 2011 r 2011 American Chemical Society 19889 dx.doi.org/10.1021/ja208024p |J. Am. Chem. Soc. 2011, 133, 1988919899
- John M. Herbert October 2011 Department of Chemistry Voice: (614) 292-6851