Publications - Section for Atomic Scale Materials Modelling

Accelerated chemical science with AI

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

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

Understanding the electronic and structural effects in ORR intermediate binding on anion-substituted zirconia surfaces

Sinha, Sukanya ; Vegge, Tejs ; Winther, Kirsten T. ; Hansen, Heine Anton
in: ChemPhysChem

Type: Journal article (Peer reviewed)

Status: Accepted/In press | Year: 2024 | DOI: https://doi.org/10.1002/cphc.202300865

Unravelling degradation mechanisms and overpotential sources in aged and non-aged batteries

Appiah, Williams Agyei ; Rieger, Laura Hannemose ; Flores, Eibar ; Vegge, Tejs ; Bhowmik, Arghya
in: Journal of Energy Storage, vol: 84

Type: Journal article (Peer reviewed)

Status: Published | Year: 2024 | DOI: https://doi.org/10.1016/j.est.2024.111000

Using digital phenotyping to classify bipolar disorder and unipolar disorder – exploratory findings using machine learning models

Faurholt-Jepsen, Maria ; Rohani, Darius Adam ; Busk, Jonas ; Tønning, Morten Lindberg ; Frost, Mads ; Bardram, Jakob Eyvind ; Kessing, Lars Vedel
in: European Neuropsychopharmacology, vol: 81, pages: 12-19

Type: Journal article (Peer reviewed)

Status: Published | Year: 2024 | DOI: https://doi.org/10.1016/j.euroneuro.2024.01.003

Accelerated Workflow for Antiperovskite-based Solid State Electrolytes

Sjølin, Benjamin H. ; Jørgensen, Peter B. ; Fedrigucci, Andrea ; Vegge, Tejs ; Bhowmik, Arghya ; Castelli, Ivano E.
in: Batteries and Supercaps, vol: 6, issue: 6

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1002/batt.202300041

Accelerating catalysis simulations using surrogate machine learning models

Vishart, Andreas Lynge

Type: Ph.D. thesis

Status: Published | Year: 2023

Addressing the Sluggish Kinetics of Sulfur Redox for High‐Energy Mg–S Batteries

Li, Zhenyou ; Welle, Alexander ; Vincent, Smobin ; Wang, Liping ; Fuchs, Stefan ; Riedel, Sibylle ; Roy, Ananyo ; Bosubabu, Dasari ; García‐Lastra, Juan Maria ; Fichtner, Maximilian ; Zhao‐Karger, Zhirong
in: Advanced Energy Materials, vol: 13, issue: 42

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1002/aenm.202302905

A practical perspective on the potential of rechargeable Mg batteries

Blázquez, J. Alberto ; Maça, Rudi R. ; Leonet, Olatz ; Azaceta, Eneko ; Mukherjee, Ayan ; Zhao-Karger, Zhirong ; Li, Zhenyou ; Kovalevsky, Aleksey ; Fernández-Barquín, Ana ; Mainar, Aroa R. ; Jankowski, Piotr ; Rademacher, Laurin ; Dey, Sunita ; Dutton, Siân E. ; Grey, Clare P. ; Drews, Janina ; Häcker, Joachim ; Danner, Timo ; Latz, Arnulf ; Sotta, Dane ; Palacin, M. Rosa ; Martin, Jean-Frédéric ; Lastra, Juan Maria García ; Fichtner, Maximilian ; Kundu, Sumana ; Kraytsberg, Alexander ; Ein-Eli, Yair ; Noked, Malachi ; Aurbach, Doron
in: Energy and Environmental Science, vol: 16, pages: 1964-1981

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1039/d2ee04121a

Artificial intelligence and machine learning in energy storage and conversion

Seh, Zhi Wei ; Jiao, Kui ; Castelli, Ivano E.
in: Energy Advances, vol: 2, issue: 9, pages: 1237-1238

Type: Editorial

Status: Published | Year: 2023 | DOI: https://doi.org/10.1039/d3ya90022c

Bending the ORR Scaling Relations on Zirconium Oxynitride for Enhanced Oxygen Electrocatalysis

Sinha, Sukanya ; Vegge, Tejs ; Hansen, Heine Anton
in: ChemCatChem, vol: 15, issue: 14

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1002/cctc.202300349

Brokering between tenants for an international materials acceleration platform

Vogler, Monika ; Busk, Jonas ; Hajiyani, Hamidreza ; Jørgensen, Peter Bjørn ; Safaei, Nehzat ; Castelli, Ivano E. ; Ramirez, Francisco Fernando ; Carlsson, Johan ; Pizzi, Giovanni ; Clark, Simon ; Hanke, Felix ; Bhowmik, Arghya ; Stein, Helge S.
in: Matter, vol: 6, issue: 9, pages: 2647-2665

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1016/j.matt.2023.07.016

Cation-Coordinated Inner-Sphere CO₂ Electroreduction at Au-Water Interfaces

Qin, Xueping ; Vegge, Tejs ; Hansen, Heine Anton
in: Journal of the American Chemical Society, vol: 145, issue: 3, pages: 1897-1905

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1021/jacs.2c11643

Cation-induced changes in the inner- and outer-sphere mechanisms of electrocatalytic CO₂ reduction

Qin, Xueping ; Hansen, Heine A. ; Honkala, Karoliina ; Melander, Marko M.
in: Nature Communications, vol: 14, issue: 1

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1038/s41467-023-43300-4

Coherent energy and force uncertainty in deep learning force fields

Jørgensen, Peter Bjørn ; Busk, Jonas ; Winther, Ole ; Schmidt, Mikkel N.
part of: Proceedings of ELLIS Advancing Molecular Machine Learning Workshop, 2023
Presented at: ELLIS Advancing Molecular Machine Learning Workshop

Type: Article in proceedings (Peer reviewed)

Status: Published | Year: 2023

Degradation of quinone-based flow battery electrolytes

Nandi, S. ; de Sousa, L. E. ; Vegge, T. ; de Silva, P.
in: Batteries and Supercaps, vol: 6, issue: 2

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1002/batt.202200443

Density Functional Theory Based Protocol to Calculate the Redox Potentials of First-row Transition Metal Complexes for Aqueous Targeting Redox Flow Batteries

Rahbani, Noura ; de Silva, Piotr ; Baudrin, Emmanuel
in: ChemSusChem, vol: 16, issue: 18

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1002/cssc.202300482

Dependence of polaron migration barriers on the fraction of Fock exchange in hybrid functionals

Tygesen, Alexander S. ; Chang, Jin Hyun ; García-Lastra, Juan María
in: Physical Review B, vol: 108, issue: 4

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1103/PhysRevB.108.045120

Effects of electrolyte anion adsorption on the activity and stability of single atom electrocatalysts

Patniboon, Tipaporn ; Hansen, Heine Anton
in: Chemical Physics Reviews, vol: 4, issue: 1

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1063/5.0125654

Electrolytes for Zn Batteries

Gregorio, Victor ; Jankowski, Piotr ; Garcia, Nuria ; Lastra, Juan Maria Garcia ; Tiemblo, Pilar ; Chang, Jin Hyun
in: ChemSusChem, vol: 16, issue: 12

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1002/cssc.202300256

Enriching Surface-Accessible CO₂ in the Zero-Gap Anion-Exchange-Membrane-Based CO₂Electrolyzer

Xu, Qiucheng ; Xu, Aoni ; Garg, Sahil ; Moss, Asger ; Chorkendorff, Ib ; Bligaard, Thomas ; Seger, Brian
in: Angewandte Chemie International Edition, vol: 62, issue: 3

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1002/anie.202214383

Enriching Surface‐Accessible CO₂ in the Zero‐Gap Anion‐Exchange‐Membrane‐Based CO₂ Electrolyzer

Xu, Qiucheng ; Xu, Aoni ; Garg, Sahil ; Moss, Asger ; Chorkendorff, Ib ; Bligaard, Thomas ; Seger, Brian
in: Angewandte Chemie, vol: 135, issue: 3

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1002/ange.202214383

Genetic algorithm-based re-optimization of the Schrock catalyst for dinitrogen fixation

Strandgaard, Magnus ; Seumer, Julius ; Benediktsson, Bardi ; Bhowmik, Arghya ; Vegge, Tejs ; Jensen, Jan H.
in: Peerj Physical Chemistry, vol: 5

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.7717/peerj-pchem.30

Grand Canonical DFT Investigation of the CO2RR and HER Reaction Mechanisms on MoTe₂ Edges

Pedersen, Pernille D. ; Melander, Marko M. ; Bligaard, Thomas ; Vegge, Tejs ; Honkala, Karoliina ; Hansen, Heine A.
in: Journal of Physical Chemistry C, vol: 127, issue: 38, pages: 18855-18864

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1021/acs.jpcc.3c04474

Graph neural network interatomic potential ensembles with calibrated aleatoric and epistemic uncertainty on energy and forces

Busk, Jonas ; Schmidt, Mikkel N. ; Winther, Ole ; Vegge, Tejs ; Jørgensen, Peter Bjørn
in: Physical Chemistry Chemical Physics, vol: 25, issue: 37, pages: 25828-25837

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1039/d3cp02143b

How Does Local Strain Affect Stokes Shifts in Halide Double Perovskite Nanocrystals?

Shaek, Saar ; Khalfin, Sasha ; Massasa, Emma Hasina ; Lang, Arad ; Levy, Shai ; Kortstee, Lotte T. J. ; Shamaev, Betty ; Dror, Shaked ; Lifer, Rachel ; Shechter, Reut ; Kauffmann, Yaron ; Strassberg, Rotem ; Polishchuk, Iryna ; Wong, Andrew Barnabas ; Pokroy, Boaz ; Castelli, Ivano E. ; Bekenstein, Yehonadav
in: Chemistry of Materials, vol: 35, issue: 21, pages: 9064-9072

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1021/acs.chemmater.3c01771

Impact of hydrogen concentration for CO₂ reduction on PdH_x

Ai, Changzhi ; Chang, Jin Hyun ; Tygesen, Alexander Sougaard ; Vegge, Tejs ; Hansen, Heine Anton
in: Journal of Catalysis, vol: 428

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1016/j.jcat.2023.115188

Insight into the Alkaline Stability of Arylene-Linked Bis-Benzimidazoles and Polybenzimidazoles

Serhiichuk, Dmytro ; Patniboon, Tipaporn ; Xia, Yifan ; Kraglund, Mikkel Rykær ; Jensen, Jens Oluf ; Hansen, Heine Anton ; Aili, David
in: ACS Applied Polymer Materials, vol: 5, issue: 1, pages: 803-814

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1021/acsapm.2c01769

Insights into the Growth of Ternary WSSe Nanotubes in an Atmospheric CVD Reactor

Rosentsveig, R. ; Sreedhara, M. B. ; Sinha, S. S. ; Kaplan-Ashiri, I. ; Brontvein, O. ; Feldman, Y. ; Pinkas, I. ; Zheng, K. ; Castelli, I. E. ; Tenne, R.
in: Inorganic Chemistry, vol: 62, issue: 44, pages: 18267-18279

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1021/acs.inorgchem.3c02903

Irritability in bipolar disorder and unipolar disorder measured daily using smartphone-based data

Faurholt-Jepsen, Maria ; Busk, Jonas ; Tønning, Morten Lindberg ; Bardram, Jakob Eyvind ; Frost, Mads ; Vinberg, Maj ; Kessing, Lars Vedel
in: Acta Psychiatrica Scandinavica, vol: 147, issue: 6, pages: 593-602

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1111/acps.13558

Machine-learning-enabled optimization of atomic structures using atoms with fractional existence

Larsen, Casper ; Kaappa, Sami ; Vishart, Andreas Lynge ; Bligaard, Thomas ; Jacobsen, Karsten Wedel
in: Physical Review B, vol: 107, issue: 21

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1103/PhysRevB.107.214101

Machine learning guided development of high-performance nano-structured nickel electrodes for alkaline water electrolysis

Jensen, Veronica Humlebæk ; Moretti, Enzo Raffaele ; Busk, Jonas ; Christiansen, Emil Howaldt ; Skov, Sofie Marie ; Jacobsen, Emilie ; Kraglund, Mikkel Rykær ; Bhowmik, Arghya ; Kiebach, Ragnar
in: Applied Materials Today, vol: 35

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1016/j.apmt.2023.102005

Manipulating Organic Semiconductor Morphology with Visible Light

Sørensen, Michael Korning ; Gertsen, Anders Skovbo ; Fornari, Rocco Peter ; Zhou, Binbin ; Zhang, Xiaotong ; Jepsen, Peter Uhd ; Stanzani, Edoardo ; Yun, Shinhee ; Fernández Castro, Marcial ; Schwartzkopf, Matthias ; Koutsioubas, Alexandros ; de Silva, Piotr ; Espindola‐Rodriguez, Moises ; Kuhn, Luise Theil ; Andreasen, Jens Wenzel
in: Advanced Functional Materials, vol: 33, issue: 10

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1002/adfm.202212835

Materials funnel 2.0 – data-driven hierarchical search for exploration of vast chemical spaces

Ochoa, Raul Ortega ; Benediktsson, Bardi ; Sechi, Renata ; Jørgensen, Peter Bjørn ; Bhowmik, Arghya
in: Journal of Materials Chemistry A, vol: 11, issue: 48, pages: 26551-26561

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1039/d3ta05860c

Mechanisms of Electronic and Ionic Transport during Mg Intercalation in Mg-S Cathode Materials and Their Decomposition Products

Vincent, Smobin ; Chang, Jin Hyun ; Canepa, Pieremanuele ; García-Lastra, Juan Maria
in: Chemistry of Materials, vol: 35, issue: 9

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1021/acs.chemmater.2c03784

Mechanistic Insights into Aldehyde Production from Electrochemical CO₂ Reduction on CuAg Alloy via Operando X-ray Measurements

Qiao, Yu ; Kastlunger, Georg ; Davis, Ryan C. ; Rodriguez, Carlos Andrés Girón ; Vishart, Andreas ; Deng, Wanyu ; Xu, Qiucheng ; Li, Shaofeng ; Benedek, Peter ; Chen, Junjie ; Schröder, Johanna ; Perryman, Joseph ; Lee, Dong Un ; Jaramillo, Thomas F. ; Chorkendorff, Ib ; Seger, Brian
in: ACS Catalysis, vol: 13, pages: 9379-9391

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1021/acscatal.3c01009

Mood instability and activity/energy instability in patients with bipolar disorder according to day-to-day smartphone-based data – An exploratory post hoc study

Faurholt-Jepsen, Maria ; Busk, Jonas ; Bardram, Jakob Eyvind ; Stanislaus, Sharleny ; Frost, Mads ; Christensen, Ellen Margrethe ; Vinberg, Maj ; Kessing, Lars Vedel
in: Journal of Affective Disorders, vol: 334

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1016/j.jad.2023.04.139

MultiXC-QM9

Nandi, Surajit ; Vegge, Tejs ; Bhowmik, Arghya
in: Scientific Data, vol: 10, issue: 1

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1038/s41597-023-02690-2

Nanosecond MD of battery cathode materials with electron density description

de Blasio, Paolo Vincenzo Freiesleben ; Jorgensen, Peter Bjørn ; Lastra, Juan Maria Garcia ; Bhowmik, Arghya
in: Energy Storage Materials, vol: 63

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1016/j.ensm.2023.103023

Neural network ansatz for periodic wave functions and the homogeneous electron gas

Wilson, Max ; Moroni, Saverio ; Holzmann, Markus ; Gao, Nicholas ; Wudarski, Filip ; Vegge, Tejs ; Bhowmik, Arghya
in: Physical Review B, vol: 107, issue: 23

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1103/PhysRevB.107.235139

Neural network potentials for accelerated metadynamics of oxygen reduction kinetics at Au-water interfaces

Yang, Xin ; Bhowmik, Arghya ; Vegge, Tejs ; Hansen, Heine Anton
in: Chemical Science, vol: 14, issue: 14, pages: 3913-3922

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1039/d2sc06696c

On the role of Zr to facilitate the synthesis of diesel and jet fuel range intermediates from biomass-derived carbonyl compounds over aluminum phosphate

Fang, Wenting ; Liu, Sihang ; Schill, Leonhard ; Kubus, Mariusz ; Bligaard, Thomas ; Riisager, Anders
in: Applied Catalysis B: Environmental, vol: 320

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1016/j.apcatb.2022.121936

Oxidation and de-alloying of PtMn particle models

Roongcharoen, Thantip ; Yang, Xin ; Han, Shuang ; Sementa, Luca ; Vegge, Tejs ; Hansen, Heine Anton ; Fortunelli, Alessandro
in: Faraday Discussions, vol: 242, pages: 174-192

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1039/d2fd00107a

Photophysics of Solvated Molecules

de Sousa, Leonardo Evaristo ; de Silva, Piotr
in: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol: 127, issue: 39, pages: 8200-8208

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1021/acs.jpca.3c03533

Polarizable Embedding Potentials through Molecular Fractionation with Conjugate Caps Including Hydrogen Bonds

Carrasco-Busturia, David ; Olsen, Jógvan Magnus Haugaard
in: Journal of Chemical Theory and Computation, vol: 19, issue: 18, pages: 6510-6520

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1021/acs.jctc.3c00613

Polarizable Embedding without Artificial Boundary Polarization

Kvedaravičiūtė, Sonata ; Carrasco-Busturia, David ; Møller, Klaus B. ; Olsen, Jógvan Magnus Haugaard
in: Journal of Chemical Theory and Computation, vol: 19, pages: 5122-5141

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1021/acs.jctc.3c00434

Quantum Mechanical Modeling of Flow Battery Materials

de Silva, Piotr
part of: Flow Batteries, pages: 335-354, 2023

Type: Book chapter (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1002/9783527832767.ch15

Rapid mapping of alloy surface phase diagrams via Bayesian evolutionary multitasking

Han, Shuang ; Lysgaard, Steen ; Vegge, Tejs ; Hansen, Heine Anton
in: npj Computational Materials, vol: 9, issue: 1

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1038/s41524-023-01087-4

Rapid, one-pot, non-toxic and scalable synthesis of boron nitride nano-onions via lamp ablation

Zhang, Hongyu ; He, Jijiang ; Zhang, Weike ; Castelli, Ivano E. ; Saunders, Martin ; Gordon, Jeffrey M. ; Chua, Hui Tong
in: Materials Today, vol: 67, pages: 13-22

Type: Letter (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1016/j.mattod.2023.05.007

Red shift in optical excitations on layered copper perovskites under pressure

Carrasco-Busturia, David ; Sánchez-Movellán, Inés ; Tygesen, Alexander Sougaard ; Bhowmik, Arghya ; García-Lastra, Juan María ; Aramburu, José Antonio ; Moreno, Miguel
in: Chemistry - A European Journal, vol: 29, issue: 5

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1002/chem.202202933

Reinforcement learning-based design of shape-changing metamaterials

Oliva, Sergi Bernaus ; Bölle, Felix T. ; Las, A. T. ; Xia, Xiaoxing ; Castelli, Ivano E.
in: Journal of Materials Chemistry A, vol: 11, issue: 39, pages: 21036-21045

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1039/d3ta03119e

Role of Catalytic Conversions of Ethylene Carbonate, Water, and HF in Forming the Solid-Electrolyte Interphase of Li-Ion Batteries

Martins, Milena ; Haering, Dominik ; Connell, Justin G. ; Wan, Hao ; Svane, Katrine L. ; Genorio, Bostjan ; Farinazzo Bergamo Dias Martins, Pedro ; Lopes, Pietro P. ; Gould, Brian ; Maglia, Filippo ; Jung, Roland ; Stamenkovic, Vojislav ; Castelli, Ivano E. ; Markovic, Nenad M. ; Rossmeisl, Jan ; Strmcnik, Dusan
in: ACS Catalysis, vol: 13, issue: 13, pages: 9289-9301

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1021/acscatal.3c01531

Sensitivity analysis methodology for battery degradation models

Appiah, Williams Agyei ; Busk, Jonas ; Vegge, Tejs ; Bhowmik, Arghya
in: Electrochimica Acta, vol: 439

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1016/j.electacta.2022.141430

Structural and electronic properties of double wall MoSTe nanotubes

Lan, Zhenyun ; Kapunan, Theresa Isabelle Manguerra ; Vegge, Tejs ; Castelli, Ivano E.
in: Physical Chemistry Chemical Physics, vol: 25, issue: 33, pages: 22155-22160

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1039/d3cp02369a

Study of Optoelectronic Features in Polar and Nonpolar Polymorphs of the Oxynitride Tin-Based Semiconductor InSnO₂N

Palummo, Maurizia ; Re Fiorentin, Michele ; Yamashita, Koichi ; Castelli, Ivano E. ; Giorgi, Giacomo
in: Journal of Physical Chemistry Letters, vol: 14, issue: 6, pages: 1548-1555

Type: Letter (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1021/acs.jpclett.3c00211

Synthesis of the Elusive Doublewall Nanotubes and Nanocones(Horns) of MoS₂ via Focused Solar Ablation

Barbe, Timothée ; Rosentsveig, Rita ; Brontvein, Olga ; Sreedhara, M. B. ; Zheng, Kai ; Bataille, Françoise ; Vossier, Alexis ; Flamant, Gilles ; Castelli, Ivano E. ; Gordon, Jeffrey M. ; Tenne, Reshef
in: Advanced Materials Interfaces, vol: 10, issue: 3

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1002/admi.202201930

Tailoring High-Entropy Oxides as Emerging Radiative Materials for Daytime Passive Cooling

Borghesi, Costanza ; Fabiani, Claudia ; Bondi, Roberto ; Latterini, Loredana ; Castelli, Ivano E. ; Pisello, Anna Laura ; Giorgi, Giacomo
in: Chemistry of Materials, vol: 35, issue: 24, pages: 10384-10393

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1021/acs.chemmater.3c01205

The effect of smartphone-based monitoring and treatment including clinical feedback versus smartphone-based monitoring without clinical feedback in bipolar disorder

Faurholt-Jepsen, Maria ; Kyster, Natacha Blauenfeldt ; Dyreholt, Malene Schwarz ; Christensen, Ellen Margrethe ; Bondo-Kozuch, Pernille ; Lerche, Anna Skovgaard ; Smidt, Birte ; Knorr, Ulla ; Brøndmark, Kim ; Cardoso, Anne Marie Bangsgaard ; Mathiesen, Anja ; Sjælland, Rene ; Nørbak-Emig, Henrik ; Sponsor, Lotte Linnemann ; Mardosas, Darius ; Sarauw-Nielsen, Ida Palmblad ; Bukh, Jens Drachmann ; Heller, Trine Vøgg ; Frost, Mads ; Iversen, Nanna ; Bardram, Jakob Eyvind ; Busk, Jonas ; Vinberg, Maj ; Kessing, Lars Vedel
in: Trials, vol: 24, issue: 1

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1186/s13063-023-07625-1

The NordBatt Conferences

Edström, Kristina ; Vullum-Bruer, Fride ; Lassi, Ulla ; Castelli, Ivano E. ; Johansson, Patrik
in: Batteries and Supercaps, vol: 6, issue: 11

Type: Editorial

Status: Published | Year: 2023 | DOI: https://doi.org/10.1002/batt.202300436

Thermally activated delayed fluorescence

Sousa, Leonardo Evaristo de ; de Silva, Piotr
part of: Theoretical and Computational Photochemistry, pages: 293-310, 2023

Type: Book chapter (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1016/B978-0-323-91738-4.00010-5

Towards the understanding of (dis)charging mechanism of VS₄ cathode for magnesium batteries

Jankowski, Piotr ; Lastra, Juan Maria Garcia
in: Journal of Energy Storage, vol: 62

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1016/j.est.2023.106895

Towards Understanding the Variation of Electrode Design Parameters on the Electrochemical Performance of Aluminum Graphite Batteries

Appiah, Williams Agyei ; Stockham, Mark P. ; Lastra, Juan Maria Garcia
in: Batteries and Supercaps, vol: 6, issue: 12

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1002/batt.202300258

Transformations of 2D to 3D Double-Perovskite Nanoplates of Cs₂AgBiBr₆ Composition

Dror, Shaked ; Khalfin, Sasha ; Veber, Noam ; Lang, Arad ; Kauffmann, Yaron ; Koifman Khristosov, Maria ; Shechter, Reut ; Pokroy, Boaz ; Castelli, Ivano E. ; Bekenstein, Yehonadav
in: Chemistry of Materials, vol: 35, issue: 3, pages: 1363-1372

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1021/acs.chemmater.2c03408

Transition1x - a dataset for building generalizable reactive machine learning potentials

Schreiner, Mathias ; Bhowmik, Arghya ; Vegge, Tejs ; Busk, Jonas ; Winther, Ole
in: Scientific Data, vol: 9

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1038/s41597-022-01870-w

Trends in CO₂ Reduction on Transition Metal Dichalcogenide Edges

Pedersen, Pernille D. ; Vegge, Tejs ; Bligaard, Thomas ; Hansen, Heine A.
in: ACS Catalysis, vol: 13, pages: 2341-2350

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1021/acscatal.2c04825

Trends in High-Temperature H₂ Production on CeO₂ Co-Doped with Trivalent Cations in Solid Oxide Electrolysis Cells

Wu, Tiantian ; Vegge, Tejs ; Anton Hansen, Heine
in: Journal of Catalysis, vol: 420, pages: 1-8

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1016/j.jcat.2023.02.010

Uncertainty-aware and explainable machine learning for early prediction of battery degradation trajectory

Rieger, Laura Hannemose ; Flores, Eibar ; Nielsen, Kristian Frellesen ; Norby, Poul ; Ayerbe, Elixabete ; Winther, Ole ; Vegge, Tejs ; Bhowmik, Arghya
in: Digital Discovery, vol: 2, issue: 1, pages: 112-122

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1039/D2DD00067A

Understanding the patterns that neural networks learn from chemical spectra

Rieger, Laura Hannemose ; Wilson, Max ; Vegge, Tejs ; Flores, Eibar
in: Digital Discovery, vol: 2, issue: 6, pages: 1957-1968

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1039/d3dd00203a

Unveiling the plating-stripping mechanism in aluminum batteries with imidazolium-based electrolytes

Appiah, Williams Agyei ; Stark, Anna ; Lysgaard, Steen ; Busk, Jonas ; Jankowski, Piotr ; Chang, Jin Hyun ; Bhowmik, Arghya ; Gollas, Bernhard ; Garcia-Lastra, Juan Maria
in: Chemical Engineering Journal, vol: 472

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1016/j.cej.2023.144995

Accelerating the adoption of research data management strategies

Medina, Johanne ; Ziaullah, Abdul Wahab ; Park, Heesoo ; Castelli, Ivano E. ; Shaon, Arif ; Bensmail, Halima ; El-Mellouhi, Fedwa
in: Matter, vol: 5, issue: 11, pages: 3614-3642

Type: Comment/debate (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1016/j.matt.2022.10.007

A New Entry to Purely Organic Thermally Activated Delayed Fluorescence Emitters Based on Pyrido[2,3‐b]pyrazine–Dihydrophenazasilines Donor–Acceptor Dyad

Goya, Tsuyoshi ; Crocomo, Paola Zimmermann ; Hosono, Takumi ; Minakata, Satoshi ; de Sousa, Leonardo Evaristo ; de Silva, Piotr ; Data, Przemyslaw ; Takeda, Youhei
in: Asian Journal of Organic Chemistry, vol: 11, issue: 3

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1002/ajoc.202100780

A Roadmap for Transforming Research to Invent the Batteries of the Future Designed within the European Large Scale Research Initiative BATTERY 2030+

Amici, Julia ; Asinari, Pietro ; Ayerbe, Elixabete ; Barboux, Philippe ; Bayle‐Guillemaud, Pascale ; Behm, R. Jürgen ; Berecibar, Maitane ; Berg, Erik ; Bhowmik, Arghya ; Bodoardo, Silvia ; Castelli, Ivano E. ; Cekic‐Laskovic, Isidora ; Christensen, Rune ; Clark, Simon ; Diehm, Ralf ; Dominko, Robert ; Fichtner, Maximilian ; Franco, Alejandro A. ; Grimaud, Alexis ; Guillet, Nicolas ; Hahlin, Maria ; Hartmann, Sarah ; Heiries, Vincent ; Hermansson, Kersti ; Heuer, Andreas ; Jana, Saibal ; Jabbour, Lara ; Kallo, Josef ; Latz, Arnulf ; Lorrmann, Henning ; Løvvik, Ole Martin ; Lyonnard, Sandrine ; Meeus, Marcel ; Paillard, Elie ; Perraud, Simon ; Placke, Tobias ; Punckt, Christian ; Raccurt, Olivier ; Ruhland, Janna ; Sheridan, Edel ; Stein, Helge ; Tarascon, Jean‐Marie ; Trapp, Victor ; Vegge, Tejs ; Weil, Marcel ; Wenzel, Wolfgang ; Winter, Martin ; Wolf, Andreas ; Edström, Kristina
in: Advanced Energy Materials, vol: 12, issue: 17

Type: Review (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1002/aenm.202102785

Artificial Intelligence Applied to Battery Research

Lombardo, Teo ; Duquesnoy, Marc ; El-Bouysidy, Hassna ; Årén, Fabian ; Gallo-Bueno, Alfonso ; Jørgensen, Peter Bjørn ; Bhowmik, Arghya ; Demortière, Arnaud ; Ayerbe, Elixabete ; Alcaide, Francisco ; Reynaud, Marine ; Carrasco, Javier ; Grimaud, Alexis ; Zhang, Chao ; Vegge, Tejs ; Johansson, Patrik ; Franco, Alejandro A.
in: Chemical Reviews, vol: 122, pages: 10899–10969

Type: Review (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1021/acs.chemrev.1c00108

Atomically engineered interfaces yield extraordinary electrostriction

Zhang, Haiwu ; Pryds, Nini ; Park, Dae-Sung ; Gauquelin, Nicolas ; Santucci, Simone ; Christensen, Dennis V. ; Jannis, Daen ; Chezganov, Dmitry ; Rata, Diana A. ; Insinga, Andrea R. ; Castelli, Ivano E. ; Verbeeck, Johan ; Lubomirsky, Igor ; Muralt, Paul ; Damjanovic, Dragan ; Esposito, Vincenzo
in: Nature, vol: 609, issue: 7928, pages: 695-700

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1038/s41586-022-05073-6

Atomic-scale Modelling of Magnesium Battery Electrodes

Vincent, Smobin

Type: Ph.D. thesis

Status: Published | Year: 2022

Autonomous Design of Photoferroic Ruddlesden-Popper Perovskites for Water Splitting Devices

Ludvigsen, Alexandra Craft ; Lan, Zhenyun ; Castelli, Ivano E.
in: Materials, vol: 15, issue: 1

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.3390/ma15010309

Balanced nitrogen and hydrogen chemisorption by [RuH₆] catalytic center favors low-temperature NH₃ synthesis

Pan, Jaysree ; Wang, Qianru ; Guo, Jianping ; Hansen, Heine Anton ; Chen, Ping ; Vegge, Tejs
in: Cell Reports Physical Science, vol: 3, issue: 7

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1016/j.xcrp.2022.100970

Bandgap prediction of metal halide perovskites using regression machine learning models

Vakharia, V. ; Castelli, Ivano E. ; Bhavsar, Keval ; Solanki, Ankur
in: Physics Letters A, vol: 422

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1016/j.physleta.2021.127800

Bridging the Catalyst Reactivity Gap between Au and Cu for the Reverse Water-Gas Shift Reaction

Yan, Dengxin ; Kristoffersen, Henrik H. ; Castelli, Ivano E. ; Rossmeisl, Jan
in: Journal of Physical Chemistry C, vol: 126, issue: 46, pages: 19756-19765

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1021/acs.jpcc.2c06504

Calibrated uncertainty for molecular property prediction using ensembles of message passing neural networks

Busk, Jonas ; Jørgensen, Peter Bjørn ; Bhowmik, Arghya ; Schmidt, Mikkel N ; Winther, Ole ; Vegge, Tejs
in: Machine Learning: Science and Technology, vol: 3, issue: 1

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1088/2632-2153/ac3eb3

Cheap Turns Superior

Nandi, Surajit ; Busk, Jonas ; Jørgensen, Peter Bjørn ; Vegge, Tejs ; Bhowmik, Arghya
in: Journal of Chemical Information and Modeling, vol: 62, issue: 19, pages: 4727-4735

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1021/acs.jcim.2c00760

Comparative study of thermally activated delayed fluorescent properties of donor-acceptor and donor-acceptor-donor architectures based on phenoxazine and dibenzo[a,j]phenazine

Izumi, Saika ; Govindharaj, Prasannamani ; Drewniak, Anna ; Crocomo, Paola Zimmermann ; Minakata, Satoshi ; de Sousa, Leonardo Evaristo ; de Silva, Piotr ; Data, Przemyslaw ; Takeda, Youhei
in: Beilstein Journal of Organic Chemistry, vol: 18, pages: 459-468

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.3762/bjoc.18.48

Computational Studies of the Stability of Carbon-based Fuel Cell Materials

Patniboon, Tipaporn

Type: Ph.D. thesis

Status: Published | Year: 2022

Development of Magnesium Borate Electrolytes

Jankowski, Piotr ; Li, Zhenyou ; Zhao-Karger, Zhirong ; Diemant, Thomas ; Fichtner, Maximilian ; Vegge, Tejs ; Lastra, Juan Maria Garcia
in: Energy Storage Materials, vol: 45, pages: 1133-1143

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1016/j.ensm.2021.11.012

Diabatic Decomposition Perspective on the Role of Charge Transfer and Local Excitations in Thermally Activated Delayed Fluorescence

de Sousa, Leonardo Evaristo ; de Silva, Piotr
in: Journal of Chemical Theory and Computation, vol: 18, issue: 9, pages: 5459-5470

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1021/acs.jctc.2c00310

Differences in mobility patterns according to machine learning models in patients with bipolar disorder and patients with unipolar disorder

Faurholt-Jepsen, Maria ; Busk, Jonas ; Rohani, Darius Adam ; Frost, Mads ; Tønning, Morten Lindberg ; Bardram, Jakob Eyvind ; Kessing, Lars Vedel
in: Journal of Affective Disorders, vol: 306, pages: 246-253

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1016/j.jad.2022.03.054

Discriminating between Patients with Unipolar disorder, Bipolar Disorder and Healthy Control Individuals based on Voice Features Collected from Naturalistic Smartphone Calls

Faurholt‐Jepsen, Maria ; Rohani, Darius Adam ; Busk, Jonas ; Tønning, Morten Lindberg ; Vinberg, Maj ; Bardram, Jakob Eyvind ; Kessing, Lars Vedel
in: Acta Psychiatrica Scandinavica, vol: 145, issue: 3, pages: 255-267

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1111/acps.13391

Dual-photofunctional organogermanium compound based on donor-acceptor-donor architecture

Nyga, Aleksandra ; Kaihara, Takahito ; Hosono, Takumi ; Sipala, Massimiliano ; Stachelek, Patrycja ; Tohnai, Norimitsu ; Minakata, Satoshi ; de Sousa, Leonardo Evaristo ; de Silva, Piotr ; Data, Przemyslaw ; Takeda, Youhei
in: Chemical Communications, vol: 58, pages: 5889-5892

Type: Letter (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1039/d2cc01568d

Dual Role of Mo₆S₈ in Polysulfide Conversion and Shuttle for Mg–S Batteries

Wang, Liping ; Jankowski, Piotr ; Njel, Christian ; Bauer, Werner ; Li, Zhenyou ; Meng, Zhen ; Dasari, Bosubabu ; Vegge, Tejs ; García Lastra, Juan Maria ; Zhao-Karger, Zhirong ; Fichtner, Maximilian
in: Advanced Science, vol: 9, issue: 7

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1002/advs.202104605

Dynamic strain and switchable polarization

Spezzati, Chiara ; Lan, Zhenyun ; Castelli, Ivano E.
in: Journal of Catalysis, vol: 413, pages: 720-727

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1016/j.jcat.2022.07.021