Publications - Section for Atomic Scale Materials Modelling

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Back, Seoin ; Aspuru-Guzik, Alán ; Ceriotti, Michele ; Gryn'ova, Ganna ; Grzybowski, Bartosz ; Gu, Geun Ho ; Hein, Jason ; Hippalgaonkar, Kedar ; Hormázabal, Rodrigo ; Jung, Yousung ; Kim, Seonah ; Kim, Woo Youn ; Moosavi, Seyed Mohamad ; Noh, Juhwan ; Park, Changyoung ; Schrier, Joshua ; Schwaller, Philippe ; Tsuda, Koji ; Vegge, Tejs ; von Lilienfeld, O. Anatole ; Walsh, Aron
in: Digital Discovery, vol: 3, issue: 1, pages: 23-33

Type: Review (Peer reviewed)

Status: Published | Year: 2024 | DOI: https://doi.org/10.1039/d3dd00213f

Anion-Responsive Colorimetric and Fluorometric Red-Shift in Triarylborane Derivatives

Aota, Nae ; Nakagawa, Riku ; de Sousa, Leonardo Evaristo ; Tohnai, Norimitsu ; Minakata, Satoshi ; de Silva, Piotr ; Takeda, Youhei
in: Angewandte Chemie International Edition

Type: Journal article (Peer reviewed)

Status: Accepted/In press | Year: 2024 | DOI: https://doi.org/10.1002/anie.202405158

Colloidal Synthesis of (PbBr₂)₂(AMTP)₂PbBr₄ a Periodic Perovskite “Heterostructured” Nanocrystal

Massasa, Emma H. ; Kortstee, Lotte T. J. ; Lifer, Rachel ; Shaek, Saar ; Pokroy, Boaz ; Castelli, Ivano E. ; Bekenstein, Yehonadav
in: Crystal Growth and Design

Type: Journal article (Peer reviewed)

Status: Accepted/In press | Year: 2024 | DOI: https://doi.org/10.1021/acs.cgd.3c01472

Exploring the electronic properties and oxygen vacancy formation in SrTiO₃ under strain

Lan, Zhenyun ; Vegge, Tejs ; Castelli, Ivano E.
in: Computational Materials Science, vol: 231

Type: Journal article (Peer reviewed)

Status: Published | Year: 2024 | DOI: https://doi.org/10.1016/j.commatsci.2023.112623

Giant In-Plane Flexoelectricity and Radial Polarization in Janus IV-VI Monolayers and Nanotubes

Zheng, Kai ; Vegge, Tejs ; Castelli, Ivano E.
in: ACS Applied Materials and Interfaces

Type: Journal article (Peer reviewed)

Status: Accepted/In press | Year: 2024 | DOI: https://doi.org/10.1021/acsami.4c01527

GPAW: An open Python package for electronic structure calculations

Mortensen, Jens Jørgen ; Larsen, Ask Hjorth ; Kuisma, Mikael ; Ivanov, Aleksei V. ; Taghizadeh, Alireza ; Peterson, Andrew ; Haldar, Anubhab ; Dohn, Asmus Ougaard ; Schäfer, Christian ; Jónsson, Elvar Örn ; Hermes, Eric D. ; Nilsson, Fredrik Andreas ; Kastlunger, Georg ; Levi, Gianluca ; Jónsson, Hannes ; Häkkinen, Hannu ; Fojt, Jakub ; Kangsabanik, Jiban ; Sødequist, Joachim ; Lehtomäki, Jouko ; Heske, Julian ; Enkovaara, Jussi ; Winther, Kirsten Trøstrup ; Dulak, Marcin ; Melander, Marko M. ; Ovesen, Martin ; Louhivuori, Martti ; Walter, Michael ; Gjerding, Morten ; Lopez-Acevedo, Olga ; Erhart, Paul ; Warmbier, Robert ; Würdemann, Rolf ; Kaappa, Sami ; Latini, Simone ; Boland, Tara Maria ; Bligaard, Thomas ; Skovhus, Thorbjørn ; Susi, Toma ; Maxson, Tristan ; Rossi, Tuomas ; Chen, Xi ; Schmerwitz, Yorick Leonard A. ; Schiøtz, Jakob ; Olsen, Thomas ; Jacobsen, Karsten Wedel ; Thygesen, Kristian Sommer
in: Journal of Chemical Physics, vol: 160, issue: 9

Type: Review (Peer reviewed)

Status: Published | Year: 2024 | DOI: https://doi.org/10.1063/5.0182685

Graph Neural Network-Accelerated Multitasking Genetic Algorithm for Optimizing Pd_xTi_1-xH_y Surfaces under Various CO₂ Reduction Reaction Conditions

Ai, Changzhi ; Han, Shuang ; Yang, Xin ; Vegge, Tejs ; Hansen, Heine Anton
in: ACS Applied Materials and Interfaces, vol: 16, issue: 10, pages: 12563-12572

Type: Journal article (Peer reviewed)

Status: Published | Year: 2024 | DOI: https://doi.org/10.1021/acsami.3c18734

High-throughput compositional screening of Pd_xTi_1-xH_y and Pd_xNb_1-xH_y hydrides for CO₂ reduction

Ai, Changzhi ; Chang, Jin Hyun ; Tygesen, Alexander Sougaard ; Vegge, Tejs ; Hansen, Heine Anton
in: ChemSusChem, vol: 17, issue: 6

Type: Journal article (Peer reviewed)

Status: Published | Year: 2024 | DOI: https://doi.org/10.1002/cssc.202301277

Molecular understanding of the critical role of alkali metal cations in initiating CO₂ electroreduction on Cu(100) surface

Zhang, Zhichao ; Li, Hengyu ; Shao, Yangfan ; Gan, Lin ; Kang, Feiyu ; Duan, Wenhui ; Hansen, Heine Anton ; Li, Jia
in: Nature Communications, vol: 15, issue: 1

Type: Journal article (Peer reviewed)

Status: Published | Year: 2024 | DOI: https://doi.org/10.1038/s41467-024-44896-x

Prussian Blue Analogues as Positive Electrodes for Mg batteries: Insights into Mg²⁺ Intercalation

Trocoli, Rafael ; Houdeville, Raphaelle ; Frontera, Carlos ; Vincent, Smobin ; Lastra, Juan Maria Garcia ; Palacin, Rosa
in: ChemSusChem, vol: 17, issue: 5

Type: Journal article (Peer reviewed)

Status: Published | Year: 2024 | DOI: https://doi.org/10.1002/cssc.202301224