{"id":46,"date":"2018-08-14T02:06:07","date_gmt":"2018-08-14T02:06:07","guid":{"rendered":"https:\/\/scholarblogs.emory.edu\/echemmuri\/?page_id=46"},"modified":"2020-07-22T07:05:51","modified_gmt":"2020-07-22T07:05:51","slug":"publications","status":"publish","type":"page","link":"https:\/\/scholarblogs.emory.edu\/echemmuri\/publications\/","title":{"rendered":"PUBLICATIONS"},"content":{"rendered":"

The publications involving the\u00a0work under this grant are listed below:<\/span><\/p>\n

2020<\/h1>\n

Ge, G. Kastlunger, J. Meng, P. Lindgren, J. Song, Q. Liu, A. Zaslavsky, T. Lian, A. A. Peterson,\u201d On the Coupling of Electron Transfer to Proton Transfer at Electrified Interfaces<\/a>,\u201d JACS<\/em>, printed on Web 6\/23\/20, in press (2020).<\/p>\n

H. Teh, J. E. Subotnik, \u201cAnalytic Gradients and Derivative Couplings for Configuration Interaction with All Single Excitations and One Double Excitation \u2014 En Route to Nonadiabatic Dynamics,\u201d submitted (2020).<\/p>\n

J. Coffman, W. Dou,\u00a0S. Hammes-Schiffer, and J. E. Subotnik, \u201cModeling voltammetry curves for\u00a0proton coupled electron transfer: The importance of nuclear quantum effects<\/a>,\u201d\u00a0J. Chem. Phys.<\/em>152<\/strong>, 234108 (2020).<\/p>\n

Jin, W. Dou and J.E. Subotnik “Configuration interaction approaches for solving quantum impurity models<\/a>,” J. Chem. Phys.<\/em>152,\u00a0<\/strong>064105 (2020).<\/p>\n

K. Goldsmith, M. Secor, and\u00a0S. Hammes-Schiffer, \u201cInhomogeneity of interfacial electric fields at\u00a0vibrational probes on electrode surfaces<\/a>,\u201d\u00a0ACS Cent. Sci.\u00a0<\/em>6<\/strong>, 304-311 (2020).<\/p>\n

Pennathur, M. Voegtle, S. Menachekanian, J. Dawlaty, \u201cStrong Propensity of Ionic Liquids for the Metal Interface in\u00a0their Aqueous Solutions,\u201d (under review, 2020).<\/p>\n

Sarkar, A. Maitra, S. Banarjee, S. Thoi, J. Dawlaty, \u201cElectrics Fields at Metal-Surfactant Interfaces: A Combined Vibrational Spectroscopy and Capacitance Study<\/a>,\u201d J. Phys. Chem. B.<\/em> (2020).<\/p>\n

Zeng, Y. Yang, T. Shen, H.S. Wang, Y. Xiong, J. Zhu, D. L. Wang, H. D. Abruna, \u201cMethanol Oxidation Using Ternary Ordered Intermetallic Electrocatalysts: A DEMS Study<\/a>,\u201d ACS Catalysis<\/em>, 10<\/strong>, 770-776 (2020).<\/p>\n

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<\/a>,” JCTC <\/em>16,\u00a0<\/strong>821-842 (2020).<\/p>\n

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<\/a>,” JCTC <\/em>16,\u00a0<\/strong>835-846 (2020).<\/p>\n

2019<\/h1>\n

“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<\/a>“,\u00a0J. Am. Chem. Soc.<\/em> 2019<\/strong>,\u00a0141<\/span><\/em>\u00a0(2), pp 1084\u20131090. DOI: 10.1021\/jacs.8b11826<\/a>.<\/p>\n

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J. Coffman, A. K. Harshan,\u00a0S. Hammes-Schiffer, and J. E. Subotnik, \u201cModeling electron transfer\u00a0in diffusive multidimensional electrochemical systems<\/a>,\u201d\u00a0J. Phys. Chem. C<\/em>123<\/strong>, 13304-13317 (2019).<\/p>\n

Y.-C. Lam, A. V. Soudackov, Z. K. Goldsmith, and\u00a0S. Hammes-Schiffer, \u201cTheory of proton\u00a0discharge on metal electrodes: Electronically adiabatic model<\/a>,\u201d\u00a0J. Phys. Chem. C<\/em>\u00a0123<\/strong>, 12335-12345 (2019).<\/p>\n

Y.-C. Lam, A. V. Soudackov, and S. Hammes-Schiffer, \u201cKinetics of proton discharge on metal\u00a0electrodes: Effects of vibrational nonadiabaticity and solvent dynamics<\/a>,\u201d\u00a0J. Phys. Chem. Lett.\u00a0<\/em>10<\/strong>, 5312-5217 (2019).<\/p>\n

K. Goldsmith, Y. C. Lam, A V. Soudackov, and\u00a0S. Hammes-Schiffer, \u201cProton discharge on a gold electrode from triethylammonium in acetonitrile: Theoretical modeling of potential-dependent kinetic isotope effects<\/a>,\u201d\u00a0J. Am. Chem. Soc.<\/em>141<\/strong>, 1084-1090 (2019).<\/p>\n

H. Teh and J. E. Subotnik, “The Simplest Possible Approach for Simulating S0\u2212S1 Conical Intersections with DFT\/TDDFT: Adding One Doubly Excited Configuration<\/a>,” J. Phys. Chem. Lett.<\/em>10,\u00a0<\/strong>3426 – 3432 (2019).<\/p>\n

Ryu, Y. Surendranath, \u201cTracking Electrical Fields at the Pt\/H2<\/sub>O interface during Hydrogen Catalysis<\/a>,” JACS<\/em> 141<\/strong>, 15524-15531 (2019).<\/p>\n

M. Limaye, A. P. Willard, “Modeling Interfacial Electron Transfer in The Double Layer: The Interplay Between Electrode Coupling and Electrostatic Driving<\/a>.”\u00a0J. Phys. Chem. C <\/em>124<\/strong>, 1352-1361 (2019).<\/p>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n

\"\"<\/p>\n","protected":false},"excerpt":{"rendered":"

The publications involving the\u00a0work 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,\u201d On the Coupling of Electron Transfer to Proton Transfer at Electrified … Continue reading →<\/span><\/a><\/p>\n","protected":false},"author":5449,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-46","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/scholarblogs.emory.edu\/echemmuri\/wp-json\/wp\/v2\/pages\/46","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/scholarblogs.emory.edu\/echemmuri\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/scholarblogs.emory.edu\/echemmuri\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/scholarblogs.emory.edu\/echemmuri\/wp-json\/wp\/v2\/users\/5449"}],"replies":[{"embeddable":true,"href":"https:\/\/scholarblogs.emory.edu\/echemmuri\/wp-json\/wp\/v2\/comments?post=46"}],"version-history":[{"count":9,"href":"https:\/\/scholarblogs.emory.edu\/echemmuri\/wp-json\/wp\/v2\/pages\/46\/revisions"}],"predecessor-version":[{"id":373,"href":"https:\/\/scholarblogs.emory.edu\/echemmuri\/wp-json\/wp\/v2\/pages\/46\/revisions\/373"}],"wp:attachment":[{"href":"https:\/\/scholarblogs.emory.edu\/echemmuri\/wp-json\/wp\/v2\/media?parent=46"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}