Publications - eSSENCE

Publications

Dynamic mode decomposition for water-energy-food nexus modelling: Data-driven predictions of policy impacts
Jonsson, Elise; Sušnik, Janez; Masia, Sara et al., 2026
Multimodal coordinated online behavior: Trade-offs and strategies
Mannocci, Lorenzo; Cresci, Stefano; Magnani, Matteo et al., 2026
Lattice and spin entropy changes in B2-type magnetocaloric Al-Mn-Ni alloy
Huang, Shuo; Dastanpour, Esmat; Ström, Valter et al., 2025
Proximity-induced flipped spin state in synthetic ferrimagnetic Pt/Co/Gd heterolayers
Brandão, Jeovani; Carvalho, Pamela C.; Miranda, Ivan P. et al., 2025
Anti-correlation of LacI association and dissociation rates observed in living cells
Kandavalli, Vinodh; Zikrin, Spartak; Elf, Johan et al., 2025
Investigation of charge transfer models on the evolution of phases in lithium iron phosphate batteries using phase-field simulations
Hammadi, Souzan; Broqvist, Peter; Brandell, Daniel et al., 2025
Computer Simulations of the Temperature Dependence of Enzyme Reactions
Åqvist, Johan; Brandsdal, Bjørn O., 2025
Quantitative evaluation of anharmonic bond potentials for molecular simulations
van Maaren, Paul J.; Van der Spoel, David, 2025
Size Does Not Matter, Attraction Does: A Computational Study of Doped LiNiO₂
Monsees, Frederike; Broqvist, Peter; Diddens, Diddo et al., 2025
Spin-lattice couplings in 3d ferromagnets: Analysis from first principles
Miranda, Ivan P.; Pankratova, Maryna; Weissenhofer, Markus et al., 2025
Fair-mod: Fair Modular Community Detection
Panayiotou, Georgios; Magnani, Matteo, 2025
Improved Visual Saliency of Graph Clusters with Orderable Node-Link Layouts
Al-Naami, Nora; Médoc, Nicolas; Magnani, Matteo et al., 2025
Design of thermal hysteresis in nonstoichiometric Fe₂P-type alloys with giant magnetocaloric effect
Ghorai, Sagar; Clulow, Rebecca; Cedervall, Johan et al., 2025
Ab initio investigation of ZnV₂O₄, ZnV₂S₄, and ZnV₂Se₄ as cathode materials for aqueous zinc-ion batteries
Sousa, O. M.; Sorgenfrei, Felix; Carvalho, F. O. et al., 2025
Calculated solvation and ionization energies for thousands of organic molecules relevant to battery design
Weinreich, Jan; Karandashev, Konstantin; Arismendi Arrieta, Daniel Jose et al., 2025
Towards intersectional fairness in community detection
Panayiotou, Georgios; Magnani, Matteo; Calikus, Ece, 2025
Computational Design of Highly Efficient Cold-Adapted Enzymes with Elevated Temperature Optima
van der Ent, Florian; Yu, Shanshan; Lund, Bjarte A. et al., 2025
PKSmart: an open-source computational model to predict intravenous pharmacokinetics of small molecules
Seal, Srijit; Trapotsi, Maria-Anna; Mahale, Manas et al., 2025
Charge-transfer properties and electron dynamics in ferromagnetic CoS₂
Abdel-Hafiez, Mahmoud; Johansson, Fredrik O. L.; Chakraborty, Anwesha et al., 2025
Computationally Efficient DFT-Based Sampling of Ion Diffusion in Crystalline Solids
Gustafsson, Hannes; Schwarz, Fabian; Smolders, Thijs J. A. M. et al., 2025
A configuration interaction approach to solve the Anderson impurity model; applications to elemental Ce
Herzog, Basile; Thunström, Patrik; Thunström, Patrik, 2025
Magnetic exchange and dipolar interactions in GdRu₂Si₂: Three-dimensional magnetism in a layered magnet
Sarkar, Sagar; Pathak, Rohit; Mukherjee, Arnob et al., 2025
Benzylhydroxamic Acids as IRAP Inhibitors: Sulfonamide Variations
Beveridge, Julia; Söderström, Marcus; Balestri, Lorenzo et al., 2025
Accelerating cathode design for zinc-ion batteries using data-driven screening and ab initio calculations
Carvalho, F. O.; Sousa, O. M.; Assali, L. V. C. et al., 2025
Pressure-tuned magnetism and band-gap modulation in layered Fe-doped CrCl₃
Abdel-Hafiez, Mahmoud; Lingannan, Govindaraj; Ali, Aya et al., 2025
A Simple Electron-Density Based Force Field Model for High-Energy Interactions between Atoms and Molecules
Romero, José; Limão-Vieira, Paulo; Hermansson, Kersti et al., 2024
Two-dimensional heavy fermions in the van der Waals metal CeSiI
Posey, Victoria A.; Turkel, Simon; Rezaee, Mehdi et al., 2024
Coupled atomistic spin-lattice simulations of ultrafast demagnetization in 3d ferromagnets
Pankratova, Maryna; Miranda, Ivan P.; Thonig, Danny et al., 2024
Exploring Biginelli-based scaffolds as A_2B adenosine receptor antagonists: Unveiling novel structure-activity relationship trends, lead compounds, and potent colorectal anticancer agents
Prieto-Diaz, Ruben; Fojo-Carballo, Hugo; Majellaro, Maria et al., 2024
Charging behavior of ZnMn₂O₄ and LiMn₂O₄ in a zinc- and lithium-ion battery: an ab initio study
Sousa, O. M.; Assali, L. V. C.; Lalic, M. , V et al., 2024
How Rigidity and Conjugation of Bidentate Ligands Affect the Geometry and Photophysics of Iron N-Heterocyclic Complexes: A Comparative Study
Prakash, Om; Chabera, Pavel; Kaul, Nidhi et al., 2024
Three-dimensional magnetic nanotextures with high-order vorticity in soft magnetic wireframes
Volkov, Oleksii M.; Pylypovskyi, Oleksandr V.; Porrati, Fabrizio et al., 2024
Reducing training data needs with minimal multilevel machine learning (M3L)
Heinen, Stefan; Khan, Danish; Falk von Rudorff, Guido et al., 2024
Martini on the Rocks: Can a Coarse-Grained Force Field Model Crystals?
Hosseini, A. Najla; van der Spoel, David, 2024
Structure-based virtual screening of vast chemical space as a starting point for drug discovery
Carlsson, Jens; Luttens, Andreas, 2024
A polarizable valence electron density based force field for high-energy interactions between atoms and molecules
Romero, Jose; Limao-Vieira, Paulo; Maihom, Thana et al., 2024
Structure and dynamics of growing networks of Reddit threads
Goglia, Diletta; Vega D'Aurelio, Davide, 2024
Benzylhydroxamic acids as inhibitors of insulin regulated aminopeptidase (IRAP)
Beveridge, Julia; Söderström, Marcus; Prieto-Díaz, Rubén et al., 2024
Modelling interfacial ionic transport in Li₂VO₂F cathodes during battery operation
Kullgren, Jolla; Chang, Jin Hyun; Loftager, Simon et al., 2024
Coupled spin-lattice dynamics from the tight-binding electronic structure
Cardias, Ramon; Streib, Simon; Lu, Zhiwei et al., 2024
Data management of scientific applications in a reinforcement learning-based hierarchical storage system
Zhang, Tianru; Gupta, Ankit; Francisco Rodríguez, María Andreína et al., 2024
Ion Transport in Polymer Electrolytes: Building New Bridges between Experiment and Molecular Simulation
Shao, Yunqi; Gudla, Harish; Mindemark, Jonas et al., 2024
Federated learning for predicting compound mechanism of action based on image-data from cell painting
Ju, Li; Hellander, Andreas; Spjuth, Ola, 2024
A fully conservative and shift-invariant formulation for Galerkin discretizations of incompressible variable density flow
Lundgren, Lukas; Nazarov, Murtazo, 2024
Susceptibility formulation of density matrix perturbation theory
Niklasson, Anders M. N.; Habib, Adela; Finkelstein, Joshua D. et al., 2024
Quantum Analog of Landau-Lifshitz-Gilbert Dynamics
Liu, Yuefei; Miranda, Ivan P.; Johnson, Lee et al., 2024
A unifying framework for higher order derivatives of matrix functions
Rubensson, Emanuel H., 2024
Impact of temperature on short-range charge ordering in LiFePO₄/FePO₄
Hammadi, Souzan; Kullgren, Jolla; Wolf, Matthew J. et al., 2024
Computational analysis of human medium-chain dehydrogenases/ reductases revealing substrate- and coenzyme-binding characteristics
Östberg, Linus J.; Höög, Jan-Olov; Persson, Bengt, 2024
Three-dimensional localization and tracking of chromosomal loci throughout the Escherichia coli cell cycle
Karempudi, Praneeth; Gras, Konrad; Amselem, Elias et al., 2024