 Adriana Pecoraro University of Naples Federico II, Italy Structural and electronic key features of Perovskite Solar Cells from First-principles |  Amir Natan Tel Aviv University, Israel Oxygen Reduction Reactions at metal and other surfaces |
 Anders Hellman Chalmers University of Technology, Sweden Insights to the morphology of Fe2O3 clusters using computational methods |  Arik Yochelis Ben Gurion University, Israel Micro-Kinetic Approach to Photo-Electrochemical Water Splitting: Uncovering Novel Reaction Pathways |
 Assa Sasikala Devi University of Oulu, Finland Tuning the properties of Janus van der Waals hetero structures by varying interface |  Bartłomiej Szyja Wrocław University of Science and Technology, Poland Ru-pincer complexes as charge transfer mediators in CO2 reduction |
 Debesh R. Roy National Instutute of Technology, Surat, India 2D Metal Carbide Sensors for Environmentally Toxic Gasses under DFT and NEGF Approaches |  Dmitry Bocharov Institute of Solid State Physics, Latvia Titanium Dioxide: Bridging Photocatalytic Processes and Antibacterial Activity |
 Federico Calle-Vallejo University of the Basque Country UPV/EHU, Spain Geometric effects on platinum electrocatalysts |  Florian Libisch Vienna University of Technology, Austria Multi-scale simulation of large-scale nanostructures: combining tight-binding and DFT |
 Guy Makov Ben Gurion University, Israel Novel nanometric phases of the monochalcogenides: Theory meets experiment |  Jonny Bernstein Rafael - Advanced Defense Systems, Israel First Principles Study of Rb Adsorption on Single-Layer Graphene/α-Al2O3 (0001) Interface |
 Jose Gomes University of Aveiro, Portugal Insights into the structure and behavior of materials from classical MD simulations |  Juan A Anta Universidad Pablo de Olavide, Spain First principles prediction of the low frequency behavior of perovskite materials and solar cells |
 Klemen Bohinc University of Ljubljana, Slovenia Electrostatic and conductive properties of tubular structures |  Konstantin Neyman Universitat de Barcelona, Spain Effects of oxide supports on metal particles in catalytic nanomaterials |
 Leonhard Mayrhofer Fraunhofer IWM, Germany Making green hydrogen even more sustainable – The substitution of PFAS in fuel cells and electrolyzers |  Luliana Marin Politehnica Bucharest, Romania Accelerating Molecular Dynamics Simulations with Enhanced GROMACS Algorithms and MPI Parallelization |
Mehmet Arik TUBITAK, Turkey Early-stage frost formation and its effect on heat transfer: a fundamental approach to understand crystalline structure |  Michele Pavone University of Naples Federico II, Italy Role of surface chemistry in tuning Oxygen red-ox catalysis at transition metal oxide surfaces |
 Nadezda Kong Institute of Physics, Estonia High-Performance Bifunctional Oxygen Electrocatalyst Derived from Bimetallic Mn/Co-MOF |  Nicolae Goga Politehnica Bucharest, Romania Developments in Multiscaling Simulations |
 Nigel Clarke University of Sheffield, United Kingdom Organic Bulk Heterojunction Nanoparticles for Water Splitting |  Péter Vancsó Institute of Technical Physics and Materials Science, Hungary Unique electronic properties of rhombohedral graphite thin films |
 Piotr de Silva DTU Energy, Denmark Singlet-triplet inversion in organic photoactive materials |  Ricardo Grau-Crespo University of Reading, United Kingdom Designing nano-structured chalcogenides for thermoelectric applications using density functional theory and machine learning |
 Said Hamad Gomez Universidad Pablo de Olavide de Sevilla, Spain Study of the nucleation of ZIFs via machine learning potentials |  Stanislav Záliš J. Heyrovsky Institute of Physical Chemistry of AS CR, Czech Republic Excited-state dynamics of photo-sensitizers containing heavy and earth abundant transition metals. Quantum mechanical and molecular dynamical study |
 Tamar Goldzak Bar-Ilan University, Israel Excited state phenomena and structural properties of nano-materials |  Titus van Erp Norwegian University of Science and Technology (NTNU) , Norway Pushing the Limits of Time Scales in Molecular Simulation |
 Tomasz Wesolowski University of Geneva, Switzerland Frozen-Density Embedding Theory based multi-scale simulations of the effect of environment on the electronic structure of solvated species |  Uğur Bozkaya Hacettepe University, Turkey Linear Scaling Coupled-Cluster Methods with Molecular Fragmentation Approaches |
 Veera Krasnenko Institute of Physics, Estonia Ab Initio Calculations of the Raman Spectra of Thin Strontium Titanate Films with and without Adsorbates |  Vesselin Tonchev Sofia University, Bulgaria Quantifying the growth order in “artificial” crystallization |