Erik Thiede
Assistant Professor
Benjamin Widom
Professor Emeritus
Education
- Post Doc, University of North Carolina
- PhD, Cornell University
- AB, Columbia University
Departments and programs
Roger F. Loring
Professor
Publications
- Loring, R. F. " Voltage fluctuations and probe frequency jitter in electric force microscopy of a conductor," J. Chem. Phys. 2023, 159, 044703.
- Loring, R. F. " Noncontact friction in electric force microscopy over a conductor with nonlocal dielectric response," J. Phys. Chem. A 2022, 126, 6309-6313.
- Polley, K. ; Loring, R. F. "2D electronic-vibrational spectroscopy with classical trajectories,," J. Chem. Phys. 2022, 156, 204110.
- Loring, R. F. "Calculating multidimensional optical spectra from classical trajectories," Annu. Rev. Phys. Chem. 2022, 73.
- Polley, K. ; Loring, R. F. "Two-dimensional vibronic spectroscopy with semiclassical thermofield dynamics," J. Chem. Phys. 2022, 156, 124108.
- Polley, K. ; Loring, R. F. "Two-dimensional vibrational–electronic spectra with semiclassical mechanics," J. Chem. Phys. 2021, 154, 194110.
- Polley, K. ; Loring, R. F. "Spectroscopic response theory with classical mapping Hamiltonians," J. Chem. Phys. 2020, 153, 204103.
- Polley, K. ; Loring, R. F. "One and two dimensional vibronic spectra for an exciton dimer from classical trajectories," J. Phys. Chem. B 2020, 124, 9913-9920.
- Polley, K. ; Loring, R. F. "Two-dimensional vibronic spectra from classical trajectories," J. Chem. Phys. 2019, 150, 164114.
- Ramesh, P.; Loring, R. F. "Thermal population fluctuations in two-dimensional infrared spectroscopy captured with semiclassical mechanics," J. Phys. Chem. B, 2018, 122, 3647.
- Loring, R. F. "Mean-trajectory approximation for electronic and vibrational-electronic nonlinear spectroscopy,” J. Chem. Phys. 2017, 146, 144106.
- Loring, R. F. "Lattice model of spatial correlations in catalysis," J. Chem. Phys., 2016, 145, 134508.
- Moberg, D. R.; Alemi, M. ; Loring, R. F. "Thermal weights for semiclassical response functions," J. Chem. Phys. 2015, 143, 084101.
- Alemi, M. ; Loring, R. F. "Vibrational coherence and energy transfer in two-dimensional spectra with the optimized mean-trajectory approximation," J. Chem. Phys, 2015, 142, 212417.
- Alemi, M. ; Loring, R. F. "Two-dimensional vibrational spectroscopy of a dissipative system with the optimized mean-trajectory approximation," J. Phys. Chem. B 2015, 119, 8950-8959.
- Lekkala, S.; Marohn, J. A.; Loring, R. F. " Electric force microscopy of semiconductors: cantilever frequency fluctuations and noncontact friction," J. Chem. Phys. 2013, 139, 184702.
- Ochoa, M. A.; Chen, P.; Loring, R. F. " Single turnover measurements of nanoparticle catalysis analyzed with dwell time correlation functions and constrained mean dwell times," J. Phys. Chem. C 2013, 117, 19074-19081.
- Gerace, M.; Loring, R. F. "Two-dimensional spectroscopy of coupled vibrations with the optimized mean-trajectory approximation," J. Phys. Chem. B 2013, 117, 15452-15461.
- Gerace, M.; Loring, R. F. "An optimized semiclassical approximation for vibrational response functions," J. Chem. Phys. 2013, 138, 124104.
- Lekkala, S. ; Hoepker, N. ; Marohn, J. A. ; Loring, R. F. "Charge carrier dynamics and interactions in electric force microscopy, " J. Chem. Phys. 2012, 137, 124701.
- Ochoa, M. A.; Zhou, X.; Chen, P.; Loring, R. F. "Interpreting single turnover catalysis measurements with constrained mean dwell times, " J. Chem. Phys., 2011, 135, 174509.
- Hoepker, N. ; Lekkala, S.; Loring, R. F. ; Marohn, J. A. "Dielectric fluctuations over polymer films detected using an atomic force microscope, " J. Phys. Chem. B, 2011, 115, 14493-14500.
- Gruenbaum, S. M.; Loring, R. F. "Semiclassical quantization in Liouville space for vibrational dynamics," J. Phys. Chem. B, 2011, 115, 5148–5156.
- Bagchi, S.; Nebgen, B. T.; Loring, R. F.; Fayer, M. D. "Dynamics of a Myoglobin Mutant Enzyme: 2D IR Vibrational Echo Experiments and Simulations, J. Am. Chem. Soc. 2010, 132, 18367-18376.
- Gruenbaum, S. M.; Loring, R. F. "Semiclassical nonlinear response functions for coupled anharmonic vibrations," J. Chem. Phys., 2009, 204504.
- Yazdanian, S. M.; Hoepker, N.; Kuehn, S.; Loring, R. F. ; Marohn, J. A."Quantifying electric field gradient fluctuations over polymers using ultrasensitive cantilevers," Nano Lett., 2009, 9, 2273-2279.
- Gruenbaum S.M.; Loring, R. F. “Semiclassical Mean-Trajectory Approximation for Nonlinear Spectroscopic Response Functions,” J. Chem. Phys., 2008,129, 124508.
- Yazdanian, S. M.; Marohn, J. A.; Loring, R. F. "Dielectric fluctuations in force microscopy: Noncontact friction and frequency jitter," J. Chem. Phys. 2008, 128, 224706.
- Gruenbaum, S. M.; Loring, R. F.; "Interference and quantization in semiclassical response functions," J. Chem. Phys. 2008, 128, 124106.
- Goj, A.; Loring, R. F.; Comment on "Ultrafast dynamics of myoglobin without the distal histidine: vibrational echo experiments and molecular dynamics simulations," J. Phys. Chem. B, 2007, 111, 12938.
- Goj, A.; Loring, R. F.; Dephasing Dynamics in Confined Myoglobin, Chem. Phys., 2007, 341, 37.
- Kuehn, S.; Marohn, J. A.; Loring, R. F.; Noncontact Dielectric Friction, J. Phys. Chem. B, 2006, 110, 14525.
- Goj, A. ; Loring, R. F.; Effect of Noise on the Classical and Quantum Mechanical Nonlinear Response of Resonantly Coupled Anharmonic Oscillators, J. Chem. Phys., 2006, 194101.
- Kuehn, S.; Loring, R. F.; Marohn, J. A. Dielectric Fluctuations and the Origins of Noncontact Friction, Phys. Rev. Lett. 2006, 156103.
- Massari, A. M ; Finkelstein, I. J.; McClain, B. L.; Goj, A.; Wen, X.; Bren, K. L.; Loring, R.F.; Fayer, M. D. The Influence of Aqueous versus Glassy Solvents on Protein Dynamics: Vibrational Echo Experiments and Molecular Dynamics Simulations. J. Am. Chem. Soc., 2005, 127, 14279.
- Finkelstein, I. J.; Goj, A.; McClain, B.L.; Massari, A. M.; Merchant, K. A.; Loring, R.F.; Fayer, M. D.Ultrafast Dynamics of Myoglobin without the Distal Histidine: Stimulated Vibrational Echo Experiments and Molecular Dynamics Simulations. J. Phys. Chem. B, 2005, 109, 16959.
Education
- Postdoc, University of Rochester
- PhD, Stanford University
- BS, University of California, Davis
Departments and programs
Links
Keywords
Nonequilibrium statistical mechanics, dynamical processes in liquids, nonlinear spectroscopy
Stephen Lee
Professor
Publications
- Gardner, G.; Kiang, Y. H.; Lee, S.; Asgaonkar, A.; Venkataraman, D. Exchange properties of a 3-D coordination compound. J. Am. Chem. Soc. 1996, 118(29), 6946.
- Gardner, G.; Venkataraman, D.; Moore, J. S.; Lee, S. Spontaneous assembly of hinged coordination network. Nature 1995, 374, 792.
- Venkataraman, D.; Gardner, G. B.; Lee, S.; Moore, J. S. Zeolite-like behavior of a coordination compound. J. Am. Chem. Soc. 1995, 117, 11600.
- DiMasi, E.; Aronson, M. C.; Mansfield, J. F.; Foran, B.; Lee, S. Chemical pressure and charge density waves in rare earth polytellurides. Phys. Rev. 1995, B52, 404.
- Venkataraman, D.; Lee, S.; Zhang, J.; Moore, J. S. An organic solid with wide channels based on hydrogen bonding between macrocycles. Nature 1994, 371, 591.
Education
- PhD, University of Chicago
- BA, Yale University
Departments and programs
Keywords
Synthesis, structure and electronic structure of extended solids
Roald Hoffmann
Frank H. T. Rhodes Professor, Emeritus
Education
- Junior Fellow, Society of Fellows, Harvard University
- PhD, Harvard University
- BA, Columbia University
Departments and programs
Links
Gregory Sion Ezra
Professor
Publications
P. Collins, G. S. Ezra and S. Wiggins, J. Chem. Phys. 134, 244105 (2011)
J. N. Stember and G. S. Ezra, Chem. Phys. 381, 80-87 (2011)
A. Sergi and G. S. Ezra, Atti Accad. Pelorit. Pericol. Cl. Sci. Fis. Mat. Nat., Vol. LXXXVIII, No. 2, C1C1002002 (2010)
G. S. Ezra and S. Wiggins, J. Phys. A 42, 205101 (2009)
G. S. Ezra, H. Waalkens and S. Wiggins, J. Chem. Phys.130, 164118 (2009)
J. N. Stember and G. S. Ezra, Chem. Phys. 337, 11-32 (2007)
G. S. Ezra, J. Chem. Phys. 125, Art. No. 034104 (2006).
C. A. Arango, W. W. Kennerly, and G. S. Ezra, Chem. Phys. Lett. 392, 486-492 (2004).
G. S. Ezra, J. Math. Chem. 35, 29-53 (2004).
W. G. Noid, G. S. Ezra, and R. F. Loring, J. Chem. Phys. 119, 1003-1020 (2003).
Education
- Postdoc, Nato Fellow, University of Chicago
- D.Phil, Oxford University
- BA (Hons), Oxford University
Departments and programs
Links
Keywords
Theory, dynamics of nonrigid molecules and clusters, electron correlation, semiclassical mechanics, nonlinear dynamics
Robert A. DiStasio Jr.
Associate Professor
Publications
Education
- Postdoc, Princeton University
- PhD, University of California, Berkeley
- BS, Portland State University
Departments and programs
Links
Nandini Ananth
Associate Professor
Publications
- M. S. Church, T. J. H. Hele, G. S. Ezra, and N. Ananth. "Nonadiabatic semiclassical dynamics in the mixed quantum-classical initial value representation", J. Chem. Phys., 148, 102326 (2018).
- S. Pierre, J. R. Duke, T.J.H. Hele, and N. Ananth. "A Mapping Variable Ring Polymer Molecular Dynamics study of Condensed Phase Proton-Coupled Electron Transfer", J. Chem. Phys., 147, 234103 (2017).
- M. S. Church, S. V. Antipov and N. Ananth, "Validating and Implementing Modified Filinov Phase Filtration in Semiclassical Dynamics", J. Chem. Phys. 146, 234104 (2017).
- R. L. Kenion and N. Ananth, "Direct Simulation of Electron Transfer in the Cobalt Hexammine(II/III) Self-Exchange Reaction", Phys. Chem. Chem. Phys. 18, 26117 (2016)
- E. G. Fuemmeler, S. N. Sanders, A. B. Pun, E. Kumarasamy, T. Zeng, K. Miyata, M. L. Steigerwald, X.-Y. Zhu, M. Y. Sfeir, L. M. Campos, and N. Ananth, "A Direct Mechanism of Ultrafast Intramolecular Singlet Fission in Pentacene Dimers", ACS Cent. Sci. 2, 316-324 (2016)
- J. R. Duke and N. Ananth, "Simulating Excited State Dynamics in Systems with Multiple Avoided Crossings Using Mapping Variable Ring Polymer Molecular Dynamics", J. Phys. Chem. Lett., 6, 4219-4223 (2015).
- S. V. Antipov, Z. Ye, and N. Ananth, "Dynamically consistent method for mixed quantum-classical simulations: A semiclassical approach", J. Chem. Phys. 142, 184102 (2015).
- T. Zeng, R. Hoffmann, and N. Ananth, "The low-lying electronic states of pentacene and their roles in singlet fission", J. Am. Chem. Soc. 136, 5755 (2014).
- N. Ananth, "Mapping variable ring polymer molecular dynamics: A path-integral based method for nonadiabatic processes", J. Chem. Phys. 139, 124102 (2013)
Education
- Postdoc, California Institute of Technology
- PhD, University of California, Berkeley
- MSc, Indian Institute of Technology Madras