المؤلفون: Batatia, Ilyes, Benner, Philipp, Chiang, Yuan, Elena, Alin M., Kovács, Dávid P., Riebesell, Janosh, Advincula, Xavier R., Asta, Mark, Avaylon, Matthew, Baldwin, William J., Berger, Fabian, Bernstein, Noam, Bhowmik, Arghya, Blau, Samuel M., Cărare, Vlad, Darby, James P., De, Sandip, Della Pia, Flaviano, Deringer, Volker L., Elijošius, Rokas, El-Machachi, Zakariya, Falcioni, Fabio, Fako, Edvin, Ferrari, Andrea C., Genreith-Schriever, Annalena, George, Janine, Goodall, Rhys E. A., Grey, Clare P., Grigorev, Petr, Han, Shuang, Handley, Will, Heenen, Hendrik H., Hermansson, Kersti, Holm, Christian, Jaafar, Jad, Hofmann, Stephan, Jakob, Konstantin S., Jung, Hyunwook, Kapil, Venkat, Kaplan, Aaron D., Karimitari, Nima, Kermode, James R., Kroupa, Namu, Kullgren, Jolla, Kuner, Matthew C., Kuryla, Domantas, Liepuoniute, Guoda, Margraf, Johannes T., Magdău, Ioan-Bogdan, Michaelides, Angelos, Moore, J. Harry, Naik, Aakash A., Niblett, Samuel P., Norwood, Sam Walton, O'Neill, Niamh, Ortner, Christoph, Persson, Kristin A., Reuter, Karsten, Rosen, Andrew S., Schaaf, Lars L., Schran, Christoph, Shi, Benjamin X., Sivonxay, Eric, Stenczel, Tamás K., Svahn, Viktor, Sutton, Christopher, Swinburne, Thomas D., Tilly, Jules, van der Oord, Cas, Varga-Umbrich, Eszter, Vegge, Tejs, Vondrák, Martin, Wang, Yangshuai, Witt, William C., Zills, Fabian, Csányi, Gábor

مصطلحات موضوعية: Physics - Chemical Physics, Condensed Matter - Materials Science

URL الوصول: http://arxiv.org/abs/2401.00096

المؤلفون: Gelžinytė, Elena, Wengert, Simon, Stenczel, Tamás K., Heenen, Hendrik H., Reuter, Karsten, Csányi, Gábor, Bernstein, Noam

مصطلحات موضوعية: Physics - Computational Physics

URL الوصول: http://arxiv.org/abs/2306.11421

المؤلفون: Rein, Valentina, Gao, Hao, Heenen, Hendrik H., Sghaier, Wissal, Manikas, Anastasios C., Saedi, Mehdi, Margraf, Johannes T., Galiotis, Costas, Renaud, Gilles, Konovalov, Oleg V., Groot, Irene M. N., Reuter, Karsten, Jankowski, Maciej

المصدر: ACS Nano 2024

مصطلحات موضوعية: Condensed Matter - Materials Science, Physics - Chemical Physics

URL الوصول: http://arxiv.org/abs/2305.18331

المؤلفون: Tiwari, Aarti, Govindarajan, Nitish, Heenen, Hendrik H., Bjørnlund, Anton, Chan, Karen, Horch, Sebastian

مصطلحات موضوعية: Physics - Chemical Physics

URL الوصول: http://arxiv.org/abs/2109.15269

المؤلفون: Tiwari, Aarti, Heenen, Hendrik H., Bjørnlund, Anton Simon, Hochfilzer, Degenhart, Chan, Karen, Horch, Sebastian

مصطلحات موضوعية: Physics - Chemical Physics

URL الوصول: http://arxiv.org/abs/2008.02675

المؤلفون: Liu, Sihang, Vijay, Sudarshan, Xu, Mianle, Cao, Ang, Prats, Hector, Kastlunger, Georg, Heenen, Hendrik H, Govindarajan, Nitish

المصدر: Journal of Chemical Physics , 159 (8) , Article 084702. (2023)

مصطلحات موضوعية: Ab-initio molecular dynamics, Density functional theory, Biomass energy sources, Adsorption, Hydrogenation process, Catalysts and Catalysis, Chemical bonding

وصف الملف: text

Relation: https://discovery.ucl.ac.uk/id/eprint/10175958/1/084702_1_5.0157573.pdf; https://discovery.ucl.ac.uk/id/eprint/10175958/

الاتاحة: https://discovery.ucl.ac.uk/id/eprint/10175958/1/084702_1_5.0157573.pdf
https://discovery.ucl.ac.uk/id/eprint/10175958/

المؤلفون: Dudzinski, Alexandra M., Diesen, Elias, Heenen, Hendrik H., Bukas, Vanessa J., Reuter, Karsten

المساهمون: Bundesministerium f?r Bildung und Forschung, Deutsche Forschungsgemeinschaft

المصدر: ACS Catalysis ; volume 13, issue 18, page 12074-12081 ; ISSN 2155-5435 2155-5435

الاتاحة: http://dx.doi.org/10.1021/acscatal.3c02129
https://pubs.acs.org/doi/pdf/10.1021/acscatal.3c02129

المؤلفون: Gao, Hao, Belova, Valentina, La Porta, Francesco, Cingolani, Juan, Santiago, Andersen, Mie, Saedi, Mehdi, Konovalov, Oleg, V, Jankowski, Maciej, Heenen, Hendrik, H, Groot, Irene, M N, Renaud, Gilles, Reuter, Karsten

المساهمون: Fritz-Haber-Institut der Max-Planck-Gesellschaft (FHI), Max Planck Society, European Synchrotron Radiation Facility Grenoble (ESRF), Technische Universität Munchen - Technical University Munich - Université Technique de Munich (TUM), Aarhus Institute of Advanced Studies, Aarhus University Aarhus, Leiden Institute of Chemistry, Universiteit Leiden = Leiden University, Nanostructures et Rayonnement Synchrotron (NRS), Modélisation et Exploration des Matériaux (MEM), Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Grenoble Alpes (UGA)-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Grenoble Alpes (UGA), Nanostructures et Rayons X (NRX), European Project: 736299,LMCat, European Project: 951943,DirectSepa

المصدر: ISSN: 2198-3844 ; Advanced Science ; https://hal.science/hal-03870732 ; Advanced Science, 2022, 2022, pp.2204684. ⟨10.1002/advs.202204684⟩ ; https://onlinelibrary.wiley.com/doi/10.1002/advs.202204684.

مصطلحات موضوعية: [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]

Relation: info:eu-repo/grantAgreement//736299/EU/Development of continuous two-dimensional defect-free materials by liquid-metal catalytic routes/LMCat; info:eu-repo/grantAgreement//951943/EU/Direct Separation of Two-Dimensional Materials from the Surface of Liquid Metal Catalysts - Seamless synthesis and separation of exotic 2D materials using a liquid catalyst /DirectSepa

الاتاحة: https://hal.science/hal-03870732
https://hal.science/hal-03870732v1/document
https://hal.science/hal-03870732v1/file/Advanced%20Science%20-%202022%20-%20Gao%20-%20Graphene%20at%20Liquid%20Copper%20Catalysts%20%20Atomic%E2%80%90Scale%20Agreement%20of%20Experimental%20and.pdf
https://doi.org/10.1002/advs.202204684

المؤلفون: Heenen, Hendrik H., Shin, Haeun, Kastlunger, Georg, Overa, Sean, Gauthier, Joseph A., Jiao, Feng, Chan, Karen

المصدر: Heenen , H H , Shin , H , Kastlunger , G , Overa , S , Gauthier , J A , Jiao , F & Chan , K 2022 , ' The mechanism for acetate formation in electrochemical CO (2) reduction on Cu : selectivity with potential, pH, and nanostructuring ' , Energy and Environmental Science , vol. 15 , no. 9 , pp. 3978-3990 . https://doi.org/10.1039/d2ee01485h

وصف الملف: application/pdf

Relation: https://orbit.dtu.dk/en/publications/5b61cacc-0a51-4969-9f1c-faf178274ac6

الاتاحة: https://orbit.dtu.dk/en/publications/5b61cacc-0a51-4969-9f1c-faf178274ac6
https://doi.org/10.1039/d2ee01485h
https://backend.orbit.dtu.dk/ws/files/294427673/d2ee01485h_1_.pdf

المؤلفون: Kastlunger, Georg, Wang, Lei, Govindarajan, Nitish, Heenen, Hendrik H., Ringe, Stefan, Jaramillo, Thomas, Hahn, Christopher, Chan, Karen

المصدر: Kastlunger , G , Wang , L , Govindarajan , N , Heenen , H H , Ringe , S , Jaramillo , T , Hahn , C & Chan , K 2022 , ' Using pH Dependence to Understand Mechanisms in Electrochemical CO Reduction ' , ACS Catalysis , vol. 12 , no. 8 , pp. 4344-4357 . https://doi.org/10.1021/acscatal.1c05520

مصطلحات موضوعية: Electrochemical CO2 reduction, Density functional theory, Electrocatalysis, pH dependence, Tafel slopes, Reaction mechanism, Copper

وصف الملف: application/pdf

Relation: https://orbit.dtu.dk/en/publications/c1891e1b-bca8-4ba7-83f7-eeabe639250a

الاتاحة: https://orbit.dtu.dk/en/publications/c1891e1b-bca8-4ba7-83f7-eeabe639250a
https://doi.org/10.1021/acscatal.1c05520
https://backend.orbit.dtu.dk/ws/files/275340101/manuscript.pdf

المؤلفون: Govindarajan, Nitish, Kastlunger, Georg, Heenen, Hendrik H., Chan, Karen

المصدر: Govindarajan , N , Kastlunger , G , Heenen , H H & Chan , K 2022 , ' Improving the intrinsic activity of electrocatalysts for sustainable energy conversion : where are we and where can we go? ' , Chemical Science , vol. 13 , pp. 14-26 . https://doi.org/10.1039/D1SC04775B

مصطلحات موضوعية: /dk/atira/pure/sustainabledevelopmentgoals/affordable_and_clean_energy, name=SDG 7 - Affordable and Clean Energy, /dk/atira/pure/sustainabledevelopmentgoals/climate_action, name=SDG 13 - Climate Action

وصف الملف: application/pdf

Relation: https://orbit.dtu.dk/en/publications/939d81f4-2de4-457b-ad6a-d85beb443d9d

الاتاحة: https://orbit.dtu.dk/en/publications/939d81f4-2de4-457b-ad6a-d85beb443d9d
https://doi.org/10.1039/D1SC04775B
https://backend.orbit.dtu.dk/ws/files/265139860/d1sc04775b.pdf

المؤلفون: Heenen, Hendrik H., Pillai, Hemanth S., Reuter, Karsten, Bukas, Vanessa J.

المصدر: Nature Catalysis; Jul2024, Vol. 7 Issue 7, p847-854, 8p

المؤلفون: Staacke, Carsten G., Heenen, Hendrik H., Scheurer, Christoph, Csányi, Gábor, Reuter, Karsten, Margraf, Johannes T.

المساهمون: Deutsche Forschungsgemeinschaft

المصدر: ACS Applied Energy Materials ; volume 4, issue 11, page 12562-12569 ; ISSN 2574-0962 2574-0962

الاتاحة: http://dx.doi.org/10.1021/acsaem.1c02363
https://pubs.acs.org/doi/pdf/10.1021/acsaem.1c02363

المؤلفون: Pillai, Hemanth S., Heenen, Hendrik H., Reuter, Karsten, Bukas, Vanessa J.

الاتاحة: http://dx.doi.org/10.26434/chemrxiv-2024-r037x
https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/670c327d12ff75c3a151ebfd/original/bridging-the-scales-within-transport-coupled-kinetic-models-for-heterogeneous-electrocatalysis.pdf

المؤلفون: Rein, Valentina, Gao, Hao, Heenen, Hendrik H., Sghaier, Wissal, Manikas, Anastasios C., Tsakonas, Christos, Saedi, Mehdi, Margraf, Johannes T., Galiotis, Costas, Renaud, Gilles, Konovalov, Oleg V., Groot, Irene M. N., Reuter, Karsten, Jankowski, Maciej

المصدر: ACS Nano; 5/14/2024, Vol. 18 Issue 19, p12503-12511, 9p

المؤلفون: Vijay, Sudarshan, Gauthier, Joseph A., Heenen, Hendrik H., Bukas, Vanessa J., Kristoffersen, Henrik H., Chan, Karen

المصدر: Vijay , S , Gauthier , J A , Heenen , H H , Bukas , V J , Kristoffersen , H H & Chan , K 2020 , ' Dipole-field interactions determine the CO 2 reduction activity of 2D Fe-N-C single atom catalysts ' , ACS Catalysis , vol. 10 , pp. 7826-7835 . https://doi.org/10.1021/acscatal.0c01375

مصطلحات موضوعية: Electrocatalysis, FeNC, Single-atom catalysts, CO2, Reduction, Dipole

وصف الملف: application/pdf

Relation: https://orbit.dtu.dk/en/publications/115e242e-1b43-47c0-9468-d9dd39917f9c

الاتاحة: https://orbit.dtu.dk/en/publications/115e242e-1b43-47c0-9468-d9dd39917f9c
https://doi.org/10.1021/acscatal.0c01375
https://backend.orbit.dtu.dk/ws/files/216343668/manuscript.pdf
https://backend.orbit.dtu.dk/ws/files/216343670/SI.pdf

المؤلفون: Heenen, Hendrik H., Gauthier, Joseph A., Kristoffersen, Henrik H., Ludwig, Thomas, Chan, Karen

المصدر: Heenen , H H , Gauthier , J A , Kristoffersen , H H , Ludwig , T & Chan , K 2020 , ' Solvation at metal/water interfaces: An ab initio molecular dynamics benchmark of common computational approaches ' , Journal of Chemical Physics , vol. 152 , no. 14 , 144703 . https://doi.org/10.1063/1.5144912

وصف الملف: application/pdf

Relation: https://orbit.dtu.dk/en/publications/b8951a01-6d5d-4764-ab6d-089d1539c5fa

الاتاحة: https://orbit.dtu.dk/en/publications/b8951a01-6d5d-4764-ab6d-089d1539c5fa
https://doi.org/10.1063/1.5144912
https://backend.orbit.dtu.dk/ws/files/209563949/AIMD_benchmark_solvation_2019.pdf
https://backend.orbit.dtu.dk/ws/files/209563951/SI_AIMD_benchmark_solvation_2019.pdf

المؤلفون: Tiwari, Aarti, Heenen, Hendrik H., Bjørnlund, Anton Simon, Maagaard, Thomas, Cho, EunAe, Chorkendorff, Ib, Kristoffersen, Henrik H., Chan, Karen, Horch, Sebastian

المصدر: Tiwari , A , Heenen , H H , Bjørnlund , A S , Maagaard , T , Cho , E , Chorkendorff , I , Kristoffersen , H H , Chan , K & Horch , S 2020 , ' Fingerprint Voltammograms of Copper Single Crystals under Alkaline Conditions: A Fundamental Mechanistic Analysis ' , Journal of Physical Chemistry Letters , vol. 11 , pp. 1450-1455 . https://doi.org/10.1021/acs.jpclett.9b03728

وصف الملف: application/pdf

Relation: https://orbit.dtu.dk/en/publications/8b21bf05-996f-47dd-8b19-2a66e983edd0

الاتاحة: https://orbit.dtu.dk/en/publications/8b21bf05-996f-47dd-8b19-2a66e983edd0
https://doi.org/10.1021/acs.jpclett.9b03728
https://backend.orbit.dtu.dk/ws/files/206465736/CV_benchmark_paper_2019.pdf

المؤلفون: Rein, Valentina, Gao, Hao, Heenen, Hendrik H., Sghaier, Wissal, Manikas, Anastasios C., Tsakonas, Christos, Saedi, Mehdi, Margraf, Johannes T., Galiotis, Costas, Renaud, Gilles, Konovalov, Oleg V., Groot, Irene M. N., Reuter, Karsten, Jankowski, Maciej

المصدر: ACS Nano; May 2024, Vol. 18 Issue: 19 p12503-12511, 9p

المؤلفون: Belova, Valentina, Gao, Hao, Sghaier, Wissal, Manikas, Anastasios, Saedi, Mehdi, Heenen, Hendrik H., Galiotis, Costas, Renaud, Gilles, Konovalov, Oleg V., Groot, Irene M. N., Reuter, Karsten, Jankowski, Maciej

مصطلحات موضوعية: Chemical Physics (physics.chem-ph), Condensed Matter - Materials Science, Physics - Chemical Physics, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a7cc980287c2d6ea400270edf82c744f
http://arxiv.org/abs/2305.18331