yale_logo Leif D. Jacobson                       library

Research Interests

Publications

Software Contributions

Recreational Interests

Education

Contact

Homepage 		  
“Rapid Computation of Intermolecular Interactions in Molecular and Ionic clusters: Self-Consistent Polar- ization Plus Symmetry-Adapted Perturbation Theory.”
J. M. Herbert, L. D. Jacobson, K. U. Lao and M. A. Rohrdanz,
Phys. Chem. Chem. Phys. 14, 7679 (2012).

“Structure of the Aqueous Electron: Assesment of One-Electron Pseudopotential Models in Comparison to Experimental Data and Time-Dependend Density Functional Theory”
J. M. Herbert and L. D. Jacobson,
J. Phys. Chem. A, 115, 14470 (2011).

“Theoretical Characterization of Four Distinct Isomer Types in Hydrated Electron Clusters, and Proposed Assignments for Photoelectron Spectra of Water Cluster Anions.”
L. D. Jacobson and J. M. Herbert,
J. Am. Chem. Soc., 133, 19889 (2011).

“A Simple Algorithm For Determining Orthogonal, Self-Consistent Excited-State Solutions for a State-Specific Hamiltonian: Application to the Optical Spectrum of the Aqueous Electron.”
L. D. Jacobson and J. M. Herbert,
J. Chem. Theor. Comp., 7, 2085 (2011).

“Comment on ‘Does the Hydrated Electron Occupy a Cavity?’ ”
L. D. Jacobson and J. M. Herbert,
Science, 331, 1387 (2011).

“An Efficient, Fragment-Based Electronic Structure Method for Molecular Systems: Self-Consistent Polariza- tion With Perturbative Two-Body Exchange and Dispersion.”
L. D. Jacobson and J. M. Herbert,
J. Chem. Phys., 134, 094118 (2011).

“Nature’s Most Squishy Ion: The Important Role of Solvent Polarization in the Description of the Hydrated Electron.”
J. M. Herbert and L. D. Jacobson,
Int. Rev. Phys. Chem. 30, 1, (2011).

“A One-Electron Model for the Aqueous Electron that Includes Many-Body Polarization: Bulk Equilibrium Structure, Vertical Electron Binding Energy, and Optical Absorption Spectrum.”
L. D. Jacobson and J. M. Herbert,
J. Chem. Phys. 133, 154506, (2010).

“Polarization-Bound Quasi-Continuum States Are Responsible for the ‘Blue Tail’ in the Optical Absorption Spectrum of the Aqueous Electron.”
L. D. Jacobson and J. M. Herbert,
J. Am. Chem. Soc. 132, 10000, (2010).

“The Static Exchange Electron–Water Pseudopotential, in Conjunction with a Polarizable Water Model: A New Hamiltonian for Hydrated-Electron Simulations.”
L. D. Jacobson, C. F. Williams and J. M. Herbert,
J. Chem. Phys. 130, 124115, (2009).

“The Role of the Neutral Water Potential in Determining the Properties of Anionic Water Clusters.”
J. M. Herbert, L. D. Jacobson and C. F. Williams,
Molecular Potential Energy Surfaces in Many Dimensions ed. by M. M. Law and A. Ernesti, Collaborative Computational Project on Molecular Quantum Dynamics (CCP6) , Daresury, United Kingdom (2009).