Hendrik H. Heenen

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Karen ChanAssociate Professor at Technical University of DenmarkAdresse e-mail validée de fysik.dtu.dk
Karsten ReuterDirector at Fritz-Haber-Institut der MPGAdresse e-mail validée de fhi-berlin.mpg.de
Georg KastlungerTechnical University of DenmarkAdresse e-mail validée de dtu.dk
Joseph GauthierAssistant Professor at Texas Tech UniversityAdresse e-mail validée de ttu.edu
Sudarshan VijayIndian Institute of Technology BombayAdresse e-mail validée de iitb.ac.in
Nitish GovindarajanAssistant Professor, NTU SingaporeAdresse e-mail validée de ntu.edu.sg
Vanessa Jane BukasFritz Haber Institute of the Max Planck Society, BerlinAdresse e-mail validée de fhi.mpg.de
Henrik H. KristoffersenDepartment of Chemistry, University of CopenhagenAdresse e-mail validée de chem.ku.dk
Stefan RingeAssociate Professor @ Korea UniversityAdresse e-mail validée de korea.ac.kr
Feng Jiao (焦锋)Professor, Washington University in St. LouisAdresse e-mail validée de wustl.edu
Haeun ShinUniversity of DelawareAdresse e-mail validée de udel.edu
Hong Li (Colin)Nanyang Technological UniversityAdresse e-mail validée de ntu.edu.sg
Irene M.N. GrootProfessor of Surface and Interface Science, Leiden UniversityAdresse e-mail validée de lic.leidenuniv.nl
Thomas LudwigLawrence Livermore National LaboratoryAdresse e-mail validée de llnl.gov
Johannes VossStaff Scientist, SLAC National Accelerator LaboratoryAdresse e-mail validée de slac.stanford.edu
Gabor CsanyiProfessor of Molecular Modelling, Engineering Laboratory, University of CambridgeAdresse e-mail validée de cam.ac.uk
Johannes T MargrafProfessor of Physical Chemistry, University of BayreuthAdresse e-mail validée de fhi.mpg.de
Carsten G. StaackeCellforce GroupAdresse e-mail validée de cellforce.de
Ib ChorkendorffDepartment of Physics, Technical University of DenmarkAdresse e-mail validée de fysik.dtu.dk
Ueli HeizProfessor für Physikalische Chemie, TU MünchenAdresse e-mail validée de mytum.de

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Hendrik H. Heenen

Fritz Haber Institute of the Max Planck Society

Adresse e-mail validée de fhi.mpg.de - Page d'accueil

Battery materials electro-catalysis DFT force fields


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Catalytic polysulfide conversion and physiochemical confinement for lithium–sulfur batteries Z Sun, S Vijay, HH Heenen, AYS Eng, W Tu, Y Zhao, SW Koh, P Gao, ... Advanced Energy Materials 10 (22), 1904010, 2020	208	2020
A foundation model for atomistic materials chemistry I Batatia, P Benner, Y Chiang, AM Elena, DP Kovács, J Riebesell, ... arXiv preprint arXiv:2401.00096, 2023	173	2023
Solvation at metal/water interfaces: An ab initio molecular dynamics benchmark of common computational approaches HH Heenen, JA Gauthier, HH Kristoffersen, T Ludwig, K Chan The Journal of Chemical Physics 152 (14), 2020	157	2020
Dipole-Field Interactions Determine the CO₂ Reduction Activity of 2D Fe–N–C Single-Atom Catalysts S Vijay, JA Gauthier, HH Heenen, VJ Bukas, HH Kristoffersen, K Chan ACS Catalysis 10 (14), 7826-7835, 2020	128	2020
Unified approach to implicit and explicit solvent simulations of electrochemical reaction energetics JA Gauthier, CF Dickens, HH Heenen, S Vijay, S Ringe, K Chan Journal of chemical theory and computation 15 (12), 6895-6906, 2019	122	2019
Using pH dependence to understand mechanisms in electrochemical CO reduction G Kastlunger, L Wang, N Govindarajan, HH Heenen, S Ringe, T Jaramillo, ... ACS Catalysis 12 (8), 4344-4357, 2022	100	2022
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	95	2022
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	77	2022
Multi-ion Conduction in Li₃OCl Glass Electrolytes HH Heenen, J Voss, C Scheurer, K Reuter, AC Luntz The Journal of Physical Chemistry Letters 10 (9), 2264-2269, 2019	53	2019
Fingerprint voltammograms of copper single crystals under alkaline conditions: a fundamental mechanistic analysis A Tiwari, HH Heenen, AS Bjørnlund, T Maagaard, EA Cho, I Chorkendorff, ... The Journal of Physical Chemistry Letters 11 (4), 1450-1455, 2020	46	2020
Implications of Occupational Disorder on Ion Mobility in Li₄Ti₅O₁₂ Battery Materials HH Heenen, C Scheurer, K Reuter Nano letters 17 (6), 3884-3888, 2017	46	2017
On the role of long-range electrostatics in machine-learned interatomic potentials for complex battery materials CG Staacke, HH Heenen, C Scheurer, G Csányi, K Reuter, JT Margraf ACS Applied Energy Materials 4 (11), 12562-12569, 2021	39	2021
Combining First-Principles Kinetics and Experimental Data to Establish Guidelines for Product Selectivity in Electrochemical CO₂ Reduction G Kastlunger, HH Heenen, N Govindarajan ACS Catalysis 13 (7), 5062-5072, 2023	34	2023
OH binding energy as a universal descriptor of the potential of zero charge on transition metal surfaces SR Kelly, HH Heenen, N Govindarajan, K Chan, JK Nørskov The Journal of Physical Chemistry C 126 (12), 5521-5528, 2022	28	2022
Graphene at liquid copper catalysts: atomic‐scale agreement of experimental and first‐principles adsorption height H Gao, V Belova, F La Porta, JS Cingolani, M Andersen, M Saedi, ... Advanced Science 9 (36), 2204684, 2022	15	2022
Electrochemical oxidation of CO on Cu single crystals under alkaline conditions A Tiwari, HH Heenen, AS Bjørnlund, D Hochfilzer, K Chan, S Horch ACS Energy Letters 5 (11), 3437-3442, 2020	14	2020
First Step of the Oxygen Reduction Reaction on Au(111): A Computational Study of O₂ Adsorption at the Electrified Metal/Water Interface AM Dudzinski, E Diesen, HH Heenen, VJ Bukas, K Reuter ACS Catalysis 13 (18), 12074-12081, 2023	12	2023
The influence of conjugated alkynyl (aryl) surface groups on the optical properties of silicon nanocrystals: photoluminescence through in-gap states A Angı, R Sinelnikov, HH Heenen, A Meldrum, JGC Veinot, C Scheurer, ... Nanotechnology 29 (35), 355705, 2018	11	2018
Exploring mesoscopic mass transport effects on electrocatalytic selectivity HH Heenen, HS Pillai, K Reuter, VJ Bukas Nature Catalysis, 1-8, 2024	10	2024
wfl Python toolkit for creating machine learning interatomic potentials and related atomistic simulation workflows E Gelžinytė, S Wengert, TK Stenczel, HH Heenen, K Reuter, G Csányi, ... The Journal of Chemical Physics 159 (12), 2023	10	2023

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