Martin Gruebele
Predicting the Hepatitis B Virus Capsid Disassembly Process Through Computational Modeling
(bban)Dec 2019 - Dec 2020
2019
Drishti Guin, Shriyaa Mittal, Brian Bozymski, Diwakar Shukla, and Martin Gruebele (2019): Dodine as a Kosmo-Chaotropic Agent, Journal of Physical Chemistry Letters, American Chemical Society, Vol 10, Num 10, pp2600-2605
2018
Joshua J. Goings, Clorice R. Reinhardt, and Sharon Hammes-Schiffer (2018): Propensity for Proton Relay and Electrostatic Impact of Protein Reorganization in Slr1694 BLUF Photoreceptor, Journal of the American Chemical Society, American Chemical Society, Vol 140, Num 45, pp15241-15251
2017
Sharon Hammes-Schiffer (2017): Non-Born-Oppenheimer Effects between Electrons and Protons, 2017 Blue Waters Annual Report, pp214-215
2016
Sharon Hammes-Schiffer (2016): Non-Born-Oppenheimer Effects between Electrons and Protons, 2016 Blue Waters Annual Report, pp212-213
2015
Sharon Hammes-Schiffer (2015): Non-Born-Oppenheimer Effects between Electrons and Protons, 2015 Blue Waters Annual Report, pp140-141
Kurt Brorsen: Density Functional Theory Predictions of the Electronic Density of Diatomic Molecules in a Chemically Relevant Region
Blue Waters Symposium 2017, May 18, 2017
Kurt Brorsen: Nuclear-Electronic Orbital Calculations on Molecular Systems
Blue Waters Symposium 2016, Jun 13, 2016
Kurt Brorsen: Quantum treatment of protons with the nuclear electronic orbital method.
Blue Waters Symposium 2015, May 10, 2015
Sharon Hammes-Schiffer: Computer Simulations of Chemical and Biological Processes
NCSA Colloquium, Feb 6, 2015
Sharon Hammes-Schiffer: Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer Processes
248th American Chemical Society National Meeting, fall 2014; San Francisco, California, U.S.A., Aug 10, 2014
Sharon Hammes-Schiffer: Theoretical Perspectives on Proton-Coupled Electron Transfer and Applications to Catalysis
2014 American Conference on Theoretical Chemistry (ACTC 2014); Telluride, Colorado, U.S.A., Jul 24, 2014
2014 American Conference on Theoretical Chemistry (ACTC 2014); Telluride, Colorado, U.S.A., Jul 24, 2014
Andrew Sirjoosingh and Sharon Hammes-Schiffer: Development of Non-Born-Oppenheimer Electronic Structure Methods for the Quantum Treatment of Protons
2014 American Conference on Theoretical Chemistry (ACTC 2014); Telluride. Colorado, U.S.A., Jul 23, 2014
Sharon Hammes-Schiffer: Theoretical Perspectives on Proton-Coupled Electron Transfer and Applications to Catalysis
International Conference on Hydrogen Atom Transfer (iCHAT 2014); Rome, Italy, Jun 23, 2014
International Conference on Hydrogen Atom Transfer (iCHAT 2014); Rome, Italy, Jun 23, 2014
Sharon Hammes-Schiffer: Theoretical Perspectives on Proton-Coupled Electron Transfer and Applications to Catalysis
Second International Conference on Proton-Coupled Electron Transfer (PCET 2014); Uppsala, Sweden, Jun 16, 2014
Second International Conference on Proton-Coupled Electron Transfer (PCET 2014); Uppsala, Sweden, Jun 16, 2014
Sharon Hammes-Schiffer: Proton-Coupled Electron Transfer in Catalysis and Energy Conversion
Promoting Female Excellence in Theoretical and Computational Chemistry II (FemEx-Oslo); Oslo, Norway, Jun 14, 2014
Sharon Hammes-Schiffer: Proton-Coupled Electron Transfer in Catalysis and Energy Conversion
Colloquium, University of Rochester; Rochester, New York, U.S.A., Apr 9, 2014
Sharon Hammes-Schiffer: Proton-Coupled Electron Transfer in Energy Conversion Processes
2014 Haines Lecture, University of South Dakota; Vermillion, South Dakota, U.S.A., Apr 7, 2014
Sharon Hammes-Schiffer: Proton-Coupled Electron Transfer in Catalysis and Energy Conversion
Distinguished Lecture in Theoretical and Computational Chemistry, University of California, San Diego; San Diego, California, U.S.A., Apr 1, 2014
12 Illinois faculty awarded prestigious Blue Waters Professorships
Feb 4, 2014
Twelve University of Illinois faculty members from a range of fields have been selected as Blue Waters Professors, an honor that comes with substantial computing and data resources on the Blue Waters supercomputer at the university’s National Center for Supercomputing Applications (NCSA).
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