Publications - Section for Atomic Scale Materials Modelling

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

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

Rapid Solid-State Gas Sensing Realized via Fast K⁺ Transport Kinetics in Earth Abundant Rock-Silicates

Khoshkalam, Mohamad ; Farzin, Yousef Alizad ; Sjølin, Benjamin Heckscher ; Spezzati, Chiara ; Holtappels, Peter ; Castelli, Ivano E. ; Sudireddy, Bhaskar Reddy
in: Advanced Engineering Materials

Type: Journal article (Peer reviewed)

Status: Accepted/In press | Year: 2024 | DOI: https://doi.org/10.1002/adem.202302231

Solution-Processed OLEDs Based on a Bipolar AIE Terpyridine Derivative as a Host

Palanisamy, Prasanth ; Rabiei, Marzieh ; Hosseinnezhad, Mozhgan ; Palevicius, Arvydas ; Janusas, Giedrius ; Managutti, Praveen B. ; Mohamed, Sharmarke ; de Sousa, Leonardo Evaristo ; de Thieulloy, Laure ; de Silva, Piotr ; Vilkauskas, Andrius ; Nasiri, Sohrab ; Nunzi, Jean Michel ; Nutalapati, Venkatramaiah
in: Acs Applied Optical Materials, vol: 2, issue: 1, pages: 76-87

Type: Journal article (Peer reviewed)

Status: Published | Year: 2024 | DOI: https://doi.org/10.1021/acsaom.3c00346