The publications involving the work under this grant are listed below:
2020
Ge, G. Kastlunger, J. Meng, P. Lindgren, J. Song, Q. Liu, A. Zaslavsky, T. Lian, A. A. Peterson,” On the Coupling of Electron Transfer to Proton Transfer at Electrified Interfaces,” JACS, printed on Web 6/23/20, in press (2020).
H. Teh, J. E. Subotnik, “Analytic Gradients and Derivative Couplings for Configuration Interaction with All Single Excitations and One Double Excitation — En Route to Nonadiabatic Dynamics,” submitted (2020).
J. Coffman, W. Dou, S. Hammes-Schiffer, and J. E. Subotnik, “Modeling voltammetry curves for proton coupled electron transfer: The importance of nuclear quantum effects,” J. Chem. Phys.152, 234108 (2020).
Jin, W. Dou and J.E. Subotnik “Configuration interaction approaches for solving quantum impurity models,” J. Chem. Phys.152, 064105 (2020).
K. Goldsmith, M. Secor, and S. Hammes-Schiffer, “Inhomogeneity of interfacial electric fields at vibrational probes on electrode surfaces,” ACS Cent. Sci. 6, 304-311 (2020).
Pennathur, M. Voegtle, S. Menachekanian, J. Dawlaty, “Strong Propensity of Ionic Liquids for the Metal Interface in their Aqueous Solutions,” (under review, 2020).
Sarkar, A. Maitra, S. Banarjee, S. Thoi, J. Dawlaty, “Electrics Fields at Metal-Surfactant Interfaces: A Combined Vibrational Spectroscopy and Capacitance Study,” J. Phys. Chem. B. (2020).
Zeng, Y. Yang, T. Shen, H.S. Wang, Y. Xiong, J. Zhu, D. L. Wang, H. D. Abruna, “Methanol Oxidation Using Ternary Ordered Intermetallic Electrocatalysts: A DEMS Study,” ACS Catalysis, 10, 770-776 (2020).
Zhou, H. T. Chen, A. Nitzan and J. E. Subotnik, “Nonadiabatic Dynamics in a Laser Field: Using Floquet Fewest Switches Surface Hopping to Calculate Electronic Populations for Slow Nuclear Velocities,” JCTC 16, 821-842 (2020).
Zhou, Z. Jin, T. Qiu, A. M. Rappe, and J. E. Subotnik, “A Robust and Unified Solution for Choosing the Phases of Adiabatic States as a Function of Geometry: Extending Parallel Transport Concepts to the Cases of Trivial and Near-Trivial Crossings,” JCTC 16, 835-846 (2020).
2019
“Zachary K. Goldsmith, Yan Choi Lam, Alexander V. Soudackov, and Sharon Hammes-Schiffer, “Proton Discharge on a Gold Electrode from Triethylammonium in Acetonitrile: Theoretical Modeling of Potential-Dependent Kinetic Isotope Effects“, J. Am. Chem. Soc. 2019, 141 (2), pp 1084–1090. DOI: 10.1021/jacs.8b11826.
J. Coffman, A. K. Harshan, S. Hammes-Schiffer, and J. E. Subotnik, “Modeling electron transfer in diffusive multidimensional electrochemical systems,” J. Phys. Chem. C123, 13304-13317 (2019).
Y.-C. Lam, A. V. Soudackov, Z. K. Goldsmith, and S. Hammes-Schiffer, “Theory of proton discharge on metal electrodes: Electronically adiabatic model,” J. Phys. Chem. C 123, 12335-12345 (2019).
Y.-C. Lam, A. V. Soudackov, and S. Hammes-Schiffer, “Kinetics of proton discharge on metal electrodes: Effects of vibrational nonadiabaticity and solvent dynamics,” J. Phys. Chem. Lett. 10, 5312-5217 (2019).
K. Goldsmith, Y. C. Lam, A V. Soudackov, and S. Hammes-Schiffer, “Proton discharge on a gold electrode from triethylammonium in acetonitrile: Theoretical modeling of potential-dependent kinetic isotope effects,” J. Am. Chem. Soc.141, 1084-1090 (2019).
H. Teh and J. E. Subotnik, “The Simplest Possible Approach for Simulating S0−S1 Conical Intersections with DFT/TDDFT: Adding One Doubly Excited Configuration,” J. Phys. Chem. Lett.10, 3426 – 3432 (2019).
Ryu, Y. Surendranath, “Tracking Electrical Fields at the Pt/H2O interface during Hydrogen Catalysis,” JACS 141, 15524-15531 (2019).
M. Limaye, A. P. Willard, “Modeling Interfacial Electron Transfer in The Double Layer: The Interplay Between Electrode Coupling and Electrostatic Driving.” J. Phys. Chem. C 124, 1352-1361 (2019).
