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Georg Kastlunger
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A Challenge to the G ∼ 0 Interpretation of Hydrogen Evolution
P Lindgren, G Kastlunger, AA Peterson
ACS Catalysis 10 (1), 121-128, 2019
1942019
Field-induced conductance switching by charge-state alternation in organometallic single-molecule junctions
F Schwarz, G Kastlunger, F Lissel, C Egler-Lucas, SN Semenov, ...
Nature nanotechnology 11 (2), 170-176, 2016
1932016
Controlled-potential simulation of elementary electrochemical reactions: Proton discharge on metal surfaces
G Kastlunger, P Lindgren, AA Peterson
The Journal of Physical Chemistry C 122 (24), 12771-12781, 2018
1482018
High-conductive organometallic molecular wires with delocalized electron systems strongly coupled to metal electrodes
F Schwarz, G Kastlunger, F Lissel, H Riel, K Venkatesan, H Berke, ...
Nano letters 14 (10), 5932-5940, 2014
1032014
Charge Transport and Conductance Switching of Redox‐Active Azulene Derivatives
F Schwarz, M Koch, G Kastlunger, H Berke, R Stadler, K Venkatesan, ...
Angewandte Chemie International Edition 55 (39), 11781-11786, 2016
802016
Using pH dependence for understanding mechanisms in electrochemical CO reduction
G Kastlunger, L Wang, N Govindarajan, HH Heenen, S Ringe, T Jaramillo, ...
ACS Catalysis 12 (8), 4344–4357, 2022
742022
The mechanism for acetate formation in electrochemical CO (2) reduction on Cu: selectivity with potential, pH, and nanostructuring
HH Heenen, H Shin, G Kastlunger, S Overa, JA Gauthier, F Jiao, K Chan
Energy & Environmental Science 15 (9), 3978-3990, 2022
722022
Improving the intrinsic activity of electrocatalysts for sustainable energy conversion: where are we and where can we go?
N Govindarajan, G Kastlunger, HH Heenen, K Chan
Chemical Science 13 (1), 14-26, 2022
632022
Theories for Electrolyte Effects in CO2 Electroreduction
A Xu, N Govindarajan, G Kastlunger, S Vijay, K Chan
Accounts of Chemical Research 55 (4), 495-503, 2022
612022
The potential for machine learning in hybrid QM/MM calculations
YJ Zhang, A Khorshidi, G Kastlunger, AA Peterson
The Journal of chemical physics 148 (24), 2018
612018
Computational Screening of Single and Di-Atom Catalysts for Electrochemical CO2 Reduction
N Karmodak, S Vijay, G Kastlunger, K Chan
ACS catalysis 12 (9), 4818-4824, 2022
522022
On the coupling of electron transfer to proton transfer at electrified interfaces
A Ge, G Kastlunger, J Meng, P Lindgren, J Song, Q Liu, A Zaslavsky, ...
Journal of the American Chemical Society 142 (27), 11829-11834, 2020
382020
Scaled and dynamic optimizations of nudged elastic bands
P Lindgren, G Kastlunger, AA Peterson
Journal of chemical theory and computation 15 (11), 5787-5793, 2019
302019
Charge localization on a redox-active single-molecule junction and its influence on coherent electron transport
G Kastlunger, R Stadler
Physical Review B 88 (3), 035418, 2013
292013
Density functional theory based direct comparison of coherent tunneling and electron hopping in redox-active single-molecule junctions
G Kastlunger, R Stadler
Physical Review B 91 (12), 125410, 2015
262015
Generalizable trends in electrochemical protonation barriers
AM Patel, S Vijay, G Kastlunger, JK NÝrskov, K Chan
The Journal of Physical Chemistry Letters 12 (21), 5193-5200, 2021
222021
Combining first-principles kinetics and experimental data to establish guidelines for product selectivity in electrochemical CO (2) reduction
G Kastlunger, H Heenen, N Govindarajan
ACS Catalysis 13 (7), 5062–5072, 2023
212023
Quantum interference in coherent tunneling through branched molecular junctions containing ferrocene centers
X Zhao, G Kastlunger, R Stadler
Physical Review B 96 (8), 085421, 2017
212017
On the Role of Cu+ and CuNi Alloy Phases in Mesoporous CuNi Catalyst for Furfural Hydrogenation
W Fang, S Liu, AK Steffensen, L Schill, G Kastlunger, A Riisager
ACS Catalysis 13 (13), 8437-8444, 2023
172023
Limits to scaling relations between adsorption energies?
S Vijay, G Kastlunger, K Chan, JK NÝrskov
The Journal of Chemical Physics 156 (23), 2022
162022
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