Publications of 2026
January
"Benchmarking Density Functional Theory for Accurate Calculation of Nitride Band Gaps"
Chris E. Mohn, Helmer Fjellvåg, Ponniah Vajeeston, Martin Valldor, and Kristin Bergum
Published in Journal of Chemical Theory and Computation
DOI: https://doi.org/10.1021/acs.jctc.5c01703
"Experimentally confirmed ferroelectricity in organic compounds identified by database mining"
Maximilian Litterst, Manjunath Balagopalan, Ramon Jannasch, Elin Dypvik Sødahl, Seyedmojtaba Seyedraoufi, Carl Henrik Gørbitz, Kristian Berland, Ola Nilsen and Martijn Kemerink
Published in Physical Chemistry Chemical Physics
DOI https://doi.org/10.1039/D5CP03009A
Arkalekha Mandal, Chris Erik Mohn, Carl Henrik Görbitz and Anurag Roy
Published in Energy Conversion and Storage
DOI: https://doi.org/10.1021/acs.jpcc.5c06828
Publications of 2025
December
Mobility of interfaces in silicon-based anodes
Heesoo Park and Alexey Y. Koposov
Published in Journal of Materials Chemistry A
DOI: https://doi.org/10.1039/D5TA08284F
Vilde G. S. Lunde, Benedicte S. Ofstad, Øystein S. Fjellvåg, Philippe Ohresser, Anja O. Sjåstad, Bjørn C. Hauback, and Christoph Frommen
DOI: 10.1103/hf2c-46t3
Published in PHYSICAL REVIEW B
November
Anders Brennhagen, Dipankar Saha, Izar Capel Berdiell, Andrew Pastusic Jr, Marta Koposova,b David S. Wragg, Dennis Becker, Dmitry Chernyshov, Carl Erik Lie Foss and Alexey Y. Koposov
DOI: 10.1039/d5cc04995d
Published in ChemComm
October
"Role of Dual-Redox Couples in Antiperovskite Li2FeSeO Cathodes"
Tian Dai, Heesoo Park, Anders Brennhagen, Niels Højmark Andersen, Marco Giorgetti, Martin Valldor, and Alexey Y. Koposov
DOI: https://doi.org/10.1021/acs.chemmater.5c01341
Published in Chemistry of Materials
"Tracking phase transformations in LiMn1.5+xNi0.5−xO4 by high resolution X-ray diffraction"
Halvor Høen Hval and Helmer Fjellvåg
Published in Journal of Materials Chemistry A
DOI: 10.1039/d5ta05130d
Relationship between crystalline anisotropy and magnetic structure in the series Ba2(Ln)FeO5 (Ln = Tb, Dy, Ho, Er, Yb)
V. Hardy, V. Caignaert, F. Veillon, F. Guillou, Y. Bréard, B. Raveau, M. Avdeev, and B. Gonano
Published in Physical Review B
DOI: https://doi.org/10.1103/xdgh-1vr4
https://journals.aps.org/prb/accepted/10.1103/xdgh-1vr4
"Spatiotemporal investigation of the regeneration of a shaped zeolite catalyst extrudate using operando powder X-ray diffraction computed tomography"
Izar Capel Berdiell, Lars F. Lundegaard, Pablo Beato, Marco Di Michiel, David S. Wragg and Stian Svelle
Published in Journal of Catalysis
DOI: https://doi.org/10.1016/j.jcat.2025.116300
September
"Origin of High-Rate Performance of Sb2Se3/Sb Composite Anodes for Na-Ion Batteries"
Amalie Skurtveit, Faduma M. Maddar, Ivana Hasa, Carmen Cavallo, David S. Wragg, and Alexey Y. Koposov
Published as part of ACS Applied Energy Materials special issue “Material and Interface Design in Next-Generation Batteries”.
DOI: https://doi.org/10.1021/acsaem.5c02418
"Exploring the guest–host relationship for zeolite Y: a synergistic structural and theoretical investigation"
Agnieszka Seremak, Ruben Goeminne, Izar Capel Berdiell, Lars F. Lundegaard, Veronique Van Speybroeck and Stian Svelle
Published in Journal of Materials Chemistry A
DOI:https://doi.org/10.1039/D5TA04948B
"X‑ray Beam Damage Effects in a Lithium-Ion Battery Probed by Spatially Resolved X‑ray Diffraction"
Erlend T. North, Casper Skautvedt, Abilash K. Thiagarajan, Marco Di Michiel, Stefano Checchia, Alexey Y. Koposov, and David S. Wragg
Published in ACS Energy Letters
https://doi.org/10.1021/acsenergylett.5c02442
"ACrF3 Jahn−Teller-Distorted Fluoroperovskites: Expanding to
RbCrF3 and CsCrF3"
Øystein S. Fjellvåg, Heesoo Park, Fabien Veillon, Jike Lyu, Marisa Medarde, Salah B. Amedi, Fabian L. M. Bernal, Helmer Fjellvåg, Bjørn C. Hauback, and Bruno Gonano
Published in ACS Inorganic Chemistry
https://doi.org/10.1021/acs.inorgchem.5c02668
"Adverse event following change in brachytherapy plaque cleaning chemicals: a case series"
Jesintha Navaratnam, Thomas Bærland, Ola Nilsen, Bernt Rekstad, Rowan Faber and Nils Eide
Published in the journal Ocul Oncol Pathol
DOI: https://doi.org/10.1159/000548234
July
S. Muthukrishnan, R. Vidya, and Anja Olafsen Sjåstad
Published in Journal of Physics and Chemistry of Solids
DOI https://doi.org/10.1016/j.jpcs.2025.113040
"Pt−Rh Model Nanoparticle Catalysts for Selective Oxidation of
Ammonia to Nitrogen - A Systematic Screening Study"
Martin Myhre Jensen, Mathilde I. N. Verne, Walace Kierulf-Vieira, Karl Isak Skau, Prasanta Dhak, and Anja Olafsen Sjåstad
Published in Applied Nano Materials
doi: 10.1021/acsaenm.5c00313
"Machine learning guided discovery and experimental validation of light rare
earth Laves phases for magnetocaloric hydrogen liquefaction"
Vilde G.S. Lunde, Amalie B. Møller, Bruno G.F. Eggert, Allan M. Döring, Jean-Claude Grivel, Rasmus Bjørk, Fabien Veillon, Konstantin Skokov, Oliver Gutfleisch, Anja O. Sjåstad, Bjørn C. Hauback, and Christoph Frommen
Published in the Journal Acta Materialia
doi: 10.1021/acsanm.5c01442
"On the low temperature crystal structure of KCrF"
Øystein S. Fjellvåg, Dipankar Saha, Dmitry Chernyshov, Fabian L.M. Bernal, Helmer Fjellvåg, Bjørn C. Hauback, Bruno Gonano
Published in Journal of Solid State Chemistry
DOI: https://doi.org/10.1016/j.jssc.2025.125558
"Realization of Aqueous Processed LiNi0.5Mn1.5O4 through the pH Optimization of Polyacrylate Binders"
Killian Stokes-Rodriguez, Julia Lütke Fremann, Anders Brennhagen, Alexey Koposov, Julian R. Tolchard, Annett Thøgersen, Frode Håskjold Fagerli, and Nils Peter Wagner
Published in the journal Advanced Sustainable System
DOI: https://doi.org/10.1002/adsu.202500444
"Layered anion ordering in oxide chloride Ca2TlO3Cl"
Lars Botolv Ekeli Bråtalien, Ola Nilsen, Dipankar Saha, Chris Erik Mohn, Athanasios Chatzitakis and Martin Valldor
Published in Dalton Transactions
DOI: https://doi.org/10.1039/D5DT01111F
June
"Exploring the Electronic Structure and Interfacial Phenomena of
Pseudomorphic Rutile(110) Heterostructures: An Ab Initio Study"
S. Muthukrishnan, R. Vidya, and Anja Olafsen Sjåstad
Published in Applied Engineering Materials
doi: 10.1016/j.actamat.2025.121282
May
"Spin ordering in a lattice of separated FeO4 tetrahedra: case of Ba2YFeO5"
V. Caignaert, Bréard, A.K.K. Kundu, B. Raveau, B. Gonano, V. Hardy
Published in the Journal of Magnetism and Magnetic Materials
DOI: https://doi.org/10.1016/j.jmmm.2025.173249
"Assessing the role of morphological changes as the origin of improved cycling stability of Sn-based anodes for sodium-ion batteries"
Carla Albenga, James A. Gott, Amalie Skurtveit, Jason M. Warnett, Faduma M. Maddar, Alexey Y. Koposov, Gustavo Pinzón, Geoff West and Ivana Hasa
Published in the Journal of Materials Chemistry
DOI: https://doi.org/10.1039/D5TA03000E
April
"Unique Na5−xSbSe Phase Enables High-Rate Performance of Sb2Se3 Anodes in Na-Ion Batteries"
Amalie Skurtveit, Andrew Pastusic Jr., Anders Brennhagen, Faduma M. Maddar, Chris Erik Mohn, Abhoy Karmakar, Christopher A. O'Keefe, Ivana Hasa, Carmen Cavallo, Bjørnar Arstad, Helmer Fjellvåg, David S. Wragg, Alexey Y. Koposov
Published in the journal Advanced Energy Materials
https://doi.org/10.1002/aenm.202501433
"The impact of whole-molecule disorder on spin-crossover in a family of isomorphous molecular crystals"
Holly E. Sephton, Rhiannon L. Watson, Namrah Shahid, Hari Babu Vasili, Daniel L. Baker, Dipankar Saha, Izar Capel Berdiell, Christopher M. Pask, Oscar Cespedes and Malcolm A. Halcrow
Published in the journal Chemical Science
https://doi.org/10.1039/D5SC00090D
"Elucidating the role of charge transfer on semiconductor properties in a new donor–acceptor cocrystal 1,5-dihydroxynaphthalene:TCNQ"
Arkalekha Mandal, Chris Erik Mohn, Carl Henrik Görbitz, Melania Rogowska and Ola Nilsen
Published in the journal Molecular Systems Design & Engineering
https://doi.org/10.1039/D5ME00033E
March
"Diamagnetic sulfide Ba3Sc2S6 – With infinite [ScS6/2] chains as structural element"
Eline H. Andersen, Johnny A. Sannes, Emil H. Frøen, Ola Nilsen and Martin Valldor.
Published in Journal of Solid State Chemistry.
https://doi.org/10.1016/j.jssc.2024.125105
"Crystal Structure of Nd10.67Pt4O24, a New Neodymium Platinate"
Øystein Slagtern Fjellvåg, Helmer Fjellvåg, Julie Hessevik, Anja Olafsen Sjåstad and Gwladys Steciuk
Published in the journal ACS Omega
http://doi.org/10.1021/acsomega.5c00031
"Growth Characteristics and Electronic Properties of Epitaxial NdNiO3 Thin Films by Atomic Layer Deposition"
Linn Rykkje, Ola Nilsen and Henrik Hovde Sønsteby
Published in ACS Applied Electronic Materials
doi: 10.1021/acsaelm.4c02306
February
"Revisiting Mechanism of Silicon Degradation in Li-Ion Batteries: Effect of Delithiation Examined by Microscopy Combined with ReaxFF"
Carl Erik L. Foss, Mahdi K. Talkhoncheh, Asbjørn Ulvestad, Hanne F. Andersen, Per Erik Vullum, Nils Peter Wagner, Kenneth Friestad, Alexey Y. Koposov, Adri van Duin and Jan Petter Mæhlen
Published in The Journal of Physical Chemistry Letters
doi: 10.1021/acs.jpclett.4c03620
"Titaminates, a Biocompatible Titanium–Organic Hybrid Film, Support the Growth and Function of Conjunctival Epithelial Cells"
Changrim Lee, Veronica Anne-Line Kathrine Killi, Ola Nilsen, Darlene A. Dartt
Published in the journal American Journal of Ophthalmology
doi: 10.1016/j.ajo.2025.02.004
"Oxides for Pt Capture in the Ammonia Oxidation Process—A Screening Study"
by Julie Hessevik, Cathinka S. Carlsen, Oskar K. Bestul, David Waller, Helmer Fjellvåg and Anja O. Sjåstad
Published in the journal MDPI Reactions
doi: 10.3390/reactions6010013
"Illustrating the surface chemistry of nitrogen oxides (NOx) adsorbed on rutile TiO2 (110) with the aid of STM and AIMD simulation"
S. Muthukrishnan, R. Vidya and Anja Olafsen Sjåstad
Published in the journal Catalysis Science & Technology
doi: 10.1039/D4CY01310G
January
"Unravelling the mechanism of potassium-ion storage into graphite through electrolyte engineering"
Lea C. Meyer, Abilash Kanish Thiagarajan, Alexey Koposov, Andrea Balducci
Published in the journal Energy Storage Materials: https://doi.org/10.1016/j.ensm.2025.104021
"PVDF fluorination of La4Co3O10: Synthesis, structure and physical properties of La4Co3O10F2"
Bruno Gonano, Øystein Slagtern Fjellvåg, Gwladys Steciuk, Kenneth Marshall, Helmer Fjellvåg, Martin Valldor
Published in the journal Scripta Materialia: https://www.sciencedirect.com/science/article/pii/S1359646224004147?via%3Dihub
"Lower mantle water distribution from ab initio proton diffusivity in bridgmanite"
Chris E. Mohn, Razvan Caracas, Clinton P. Conrad
Published in the journal Earth and Planetary Science Letters: https://www.sciencedirect.com/science/article/pii/S0012821X24005272?via%3Dihub
"Reactivity of gaseous PtO2 and RhO2 with LaNiO3 thin films: a systematic XPS study"
Julie Hessevik, Henrik H. Sønsteby, Helmer Fjellvåg and Anja O. Sjåstad
Published in the journal Materials Advances: https://doi.org/10.1039/D4MA00974F
"A-site composition tuning in methylammonium-based metal halide perovskite colloidal nanocrystals"
Shekhar Mondal, Gauri Sharma, Sunanda Bhoi, Sadashiv Wadepalli, Pralay K. Santra, Dipankar Saha and Abhijit Hazarika
Published in the journal Nanoscale: https://doi.org/10.1039/D4NR03422H
"Stepwise Structural Relaxation in Battery Active Materials"
Amalie Skurtveit, Erlend Tiberg North, Heesoo Park, Dmitry Chernyshov, David S. Wragg, Alexey Y. Koposov
Published in the journal ASC Materials Letters: https://pubs.acs.org/doi/10.1021/acsmaterialslett.4c02058