Sharon Hammes-Schiffer
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
Puja Goyal and Sharon Hammes-Schiffer (2017): Role of Active Site Conformational Changes in Photocycle Activation of the App A 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, Journal of Physical Chemistry A, American Chemical Society, 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?, Journal of Physical Chemistry Letters, American Chemical Society, 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, 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, Journal of Physical Chemistry B, American Chemical Society, 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, 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, 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, Journal of Chemical Physics, AIP Publishing, Vol 142, Num 21, pp214108
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
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
