Sharon Hammes-Schiffer

University of Illinois at Urbana-Champaign

Chemistry

2017

Puja Goyal, and Sharon Hammes-Schiffer (2017): Role of Active Site Conformational Changes in Photocycle Activation of the AppA BLUF Photoreceptor, Proceedings of the National Academy of Sciences, National Academy of Sciences, Vol 114, Num 7, pp1480--1485
Kurt R. Brorsen, Michael V. Pak, and Sharon Hammes-Schiffer (2017): Calculation of Positron Binding Energies and Electron-Positron Annihilation Rates for Atomic Systems with the Reduced Explicitly Correlated Hartree-Fock Method in the Nuclear-Electronic Orbital Framework, The Journal of Physical Chemistry A, American Chemical Society (ACS), Vol 121, Num 2, pp515--522
Kurt R. Brorsen, Yang Yang, Michael V. Pak, and Sharon Hammes-Schiffer (2017): Is the Accuracy of Density Functional Theory for Atomization Energies and Densities in Bonding Regions Correlated?, The Journal of Physical Chemistry Letters, American Chemical Society (ACS), Vol 8, Num 9, pp2076--2081
Puja Goyal, and Sharon Hammes-Schiffer (2017): Tuning the Ultrafast Dynamics of Photoinduced Proton-Coupled Electron Transfer in Energy Conversion Processes, ACS Energy Letters, American Chemical Society (ACS), Vol 2, Num 2, pp512--519

2016

Puja Goyal, Christine A. Schwerdtfeger, Alexander V. Soudackov, and Sharon Hammes-Schiffer (2016): Proton Quantization and Vibrational Relaxation in Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer in a Solvated Phenol-Amine Complex, The Journal of Physical Chemistry B, American Chemical Society (ACS), Vol 120, Num 9, pp2407--2417
Tanner Culpitt, Kurt R. Brorsen, Michael V. Pak, and Sharon Hammes-Schiffer (2016): Multicomponent Density Functional Theory Embedding Formulation, The Journal of Chemical Physics, AIP Publishing, Vol 145, Num 4, pp044106

2015

Andrew Sirjoosingh, Michael V. Pak, Kurt R. Brorsen, and Sharon Hammes-Schiffer (2015): Quantum Treatment of Protons with the Reduced Explicitly Correlated Hartree-Fock Approach, The Journal of Chemical Physics, AIP Publishing, Vol 142, Num 21, pp214107
Kurt R. Brorsen, Andrew Sirjoosingh, Michael V. Pak, and Sharon Hammes-Schiffer (2015): Nuclear-Electronic Orbital Reduced Explicitly Correlated Hartree-Fock Approach: Restricted Basis Sets and Open-Shell Systems, The Journal of Chemical Physics, AIP Publishing, Vol 142, Num 21, pp214108
Puja Goyal, Christine A. Schwerdtfeger, Alexander V. Soudackov, and Sharon Hammes-Schiffer (2015): Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer in a Solvated Phenol-Amine Complex, The Journal of Physical Chemistry B, American Chemical Society (ACS), Vol 119, Num 6, pp2758--2768

2014

Brian H. Solis, and Sharon Hammes-Schiffer (2014): Proton-Coupled Electron Transfer in Molecular Electrocatalysis: Theoretical Methods and Design Principles, Inorganic Chemistry, American Chemical Society (ACS), Vol 53, Num 13, pp6427--6443
Sharon Hammes-Schiffer (2014): Presentation: Proton-Coupled Electron Transfer in Catalysis and Energy Conversion (Illinois), Colloquium, Northwestern University, Evanston, IL

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

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


Colloquium, University of Rochester; Rochester, New York, U.S.A., Apr 9, 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: 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
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

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
2014 American Conference on Theoretical Chemistry (ACTC 2014); Telluride, Colorado, U.S.A., Jul 24, 2014

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