MACCS3 3rd International Workshop on "Modeling and Characterization of Complex Systems"
Invited Speakers and Contributors

Invited Speakers and Contributors

Invited Speakers

For presentation titles and abstracts, please see below.

  • Aatto Laaksonen, Stockholm University, Sweden
  • XiaoYan Ji, Luleå Technical University, Sweden
  • Liwen Mu, Nanjing Tech University, China
  • Giacomo Saielli, CNR Institute on Membrane Technology, Padova Unit, Italy
  • Sonja Grubisic, University of Belgrade, Serbia
  • Michal Otyepka, Palacky University Olomouc, Czech Republic
  • Luciano Colombo, Department of Physics, University of Cagliari, Italy
  • Anatoly I. Frenkel, Stony Brook University, United States; Brookhaven National Laboratory, United States
  • Marinella Striccoli, CNR – Institute for Chemical-Physical Processes, Bari, Italy
  • Miroslav Medved, Matej Bel University in Banska Bystrica, Slovakia
  • Gavin Mountjoy, School of Engineering, Mathematics and Physics, University of Kent, United Kingdom
  • Lorenzo Gontrani, University of Rome Tor Vergata, Italy; Institute of Structure of Matter, CNR, Italy
  • Jela Nociarová, Matej Bel University in Banska Bystrica, Slovakia
  • Joanna Ortyl, Faculty of Chemical Engineering and Technology, Cracow University of Technology, Poland
  • Silvio Osella (Centre of New Technologies, University of Warsaw, Poland)
  • Eva Otyepkova, Palacky University Olomouc, Czech Republic
  • Flaminia Cesare Marincola, University of Cagliari
  • Chiara Olla, University of Cagliari

Presenter (Affiliation)Title (Click to view the abstract)
Sahar Aghapour Ghourichay (Department of Physics, University of Cagliari, Italy)Charge Transfer Engineering in PhCN/ZnO Hybrid Thin Films for
Photoactive Applications
Marco Alcibiade (Department of Mechanical, Chemical and Materials Engineering, University of Cagliari, Italy)Active Metal Complexes for On-Chip Quantum Light Sources via Nonlinear Optical Processes
Saswati Bagchi (Department of Physics, University of Cagliari, Italy)Extending Visible-Light Photocatalytic Solar-to-Hydrogen Production with Phenyl-Modified Carbon Nitride
Alessandra Ballicu (Department of Chemical and Geological Sciences, University of Cagliari & CSGI, Italy)Surface-Charge-Dependent BSA Corona Formation on Mesoporous Silica Nanoparticles
Simone Barbarossa (Department of Physics and Chemistry, University of Palermo, Italy)Scientific experience of novel materials for renewable energy within the Italian PNRR NEST project
Nina Botková (Department of Chemistry, Faculty of Natural Sciences, Matej Bel University, Slovakia)Carbon Dots: How many if any?
Antonio Cappai (Department of Physics, University of Cagliari, Italy)Engineering Transport and Thermoelectric Properties of Cs₂NaYbCl₆ Perovskite via Doping and Nanoengineering
Zaira Carboni (IT4Innovations, VSB–Technical University of Ostrava & CATRIN, Palacký University Olomouc, Czech Republic)Structural Models for Carbon Nanodots: Graphitic, Nitrogen-doped and Graphyne-Based Systems
Cristina Carucci (Department of Chemical and Geological Sciences, University of Cagliari & CSGI, Italy)From ionizible lipids bulk-phase behavior to LNPs interactions with endosomal membrane mimics: the role of preparation buffer in LNPs adsorption and fusion
Maria Francesca Casula
Recovery and Valorization of metal components from spent printed
circuit boards
Flaminia Cesare Marincola (Department of Chemical and Geological Sciences, University of Cagliari & CSGI, Italy)Metabolic profiling of tomato fruits along the plant axis: effects of fertilization and irrigation strategies
Andrea Cocco (Department of Mechanical, Chemical and Materials Engineering, University of Cagliari, Italy)Integrated Computational and Experimental Design of Platinum(II) Donor–Acceptor Complexes for Second-Order Nonlinear Optical Applications
Luciano Colombo (Department of Physics, University of Cagliari, Italy) Decoding Thermal Transport: Advanced Theories and Limits in Lattice Thermal Conductivity — A Decades-Long Theoretical Quest Actively Shaping Modern Materials Theory
Riccardo Dettori (Department of Physics, University of Cagliari, Italy) Anomalous Thermal Transport and Enhanced Thermoelectric Performance in 2D Layered Metal–Organic Frameworks
Federico Fiori (Laboratory of Materials Science and Nanotechnology, Department of Engineering, University of Sassari, Italy)Porphyrin-like Carbon Polymer Dots From Glycine With Multitarget Photodynamic Activity
Anatoly I. Frenkel (Stony Brook University, United States; Brookhaven National Laboratory, United States) Determination of Catalytic Descriptors from Operando Experiments Using Machine Learning
Lorenzo Gontrani (STARTNETICS – Department of Chemical Science and Technologies, University of Rome Tor Vergata, Italy; Institute of Structure of Matter, CNR, Italy) Synthesis of Inorganic Functional Materials in Innovative Solvents: A Joyful Game of Structure, Shape, and Properties
Sonja Grubišić (University of Belgrade, Institute of Chemistry, Technology and Metallurgy, National Institute of the Republic of Serbia, Belgrade, Serbia) Designing Metal-Organic Frameworks for Efficient Gas Adsorption Using Force Field-Based Molecular Simulations
Moulika Hazra (Department of Physics, University of Cagliari, Italy)Thermal and Kinetic Evolution of Boron, Phenyl Co-Doping in a Triazine Network
Xiaoyan Ji ( Luleå University of Technology, Sweden)Modeling Properties of Ionic Liquid Systems based on ePC-SAFT
Wiktor Kasprzyk (Department of Biotechnology and Physical Chemistry, Cracow University of Technology, Poland)Luminescence Phenomena of Carbon Dots derived from Citric Acid
Aatto Laaksonen (Department of Chemistry, Stockholm University, Sweden; Nanjing Tech University, China; Luleå University of Technology, Sweden; Petru Poni Institute of Macromolecular Chemistry, Romania)Beyond the Particle Ladder: Integrative Multiscale Modelling from Electrons to Digital Twins
Joanna I. Lachowicz (Department of Medical Science and Public Health, University of Cagliari, Italy)Modeling and Characterization of Thymosin β4 as a Multi-Metal System: Iron, Zinc and Calcium Binding, Peptide Aggregation and Ferroptosis
Natalia Latacz (Cracow University of Technology Doctoral School, Poland)Isolation And Characterization Of Fluorescent Derivatives Towards The Development Of A New Method For The Determination Of Hypothalamic Hormones
Giorgia Liori (Department of Chemical and Geological Sciences, University of Cagliari, Italy)Physicochemical Characterization and Colloidal Stability of Bovine Fibrinogen: The Role of Ionic Strength
Rosangela Mastrangelo (Department of Mechanical, Chemical and Materials Engineering, University of Cagliari, Italy)Hydration Behavior of Starch Mixtures: Toward Rational Gluten-Free Bread Formulation
Miroslav Medved (Department of Chemistry, Faculty of Natural Sciences, Matej Bel University, Slovakia, CATRIN, Palacký University Olomouc, Czech Republic)Molecular Switching under the Spotlight: A Computational Perspective
Gaia M. Meloni (Department of Chemical and Geological Sciences, University of Cagliari & CSGI, Italy)Bovine Serum Albumin (BSA) Interactions with Mesoporous Silica Nanoparticles at Isoelectric Point
Daniele Montini (Department of Information Engineering, University of Brescia, Italy)Novel Approaches for Critical Raw Materials Recovery: Advances in Urban Mining and Lithium Battery Recycling
Gavin Mountjoy (School of Engineering, Mathematics and Physics, University of Kent, United Kingdom; Department of Physics, University of Cagliari, Italy) SiO₂-Encapsulated SrAl₂O₄:Eu²⁺,Dy³⁺ Nanophosphors Embedded in Phosphate Glass for Enhanced Persistent Luminescence
Liwen Mu (Nanjing Tech University, China)Viscosity for Highly Viscous Fluids at High Pressure
Žyginta Murnikova (Institute of Chemical Physics, Faculty of Physics, Vilnius University, Lithuania)Modeling Peptides in Aqueous Ionic Liquid Mixtures: a QM/MD Study of Structural and NMR Properties
Jela Nociarová (Department of Chemistry, Faculty of Natural Sciences, Matej Bel University, Slovakia)The Molecular Origin of Red Fluorescence in o-Phenylenediaminebased Carbon Dots
Chiara Olla (Department of Physics, University of Cagliari, Italy)From Environmental Optical Indicators to Light-Activated Therapy: Investigating Phycocyanin-Based Photopolymer Architectures
Giulia Olla (Department of Chemical and Geological Sciences, University of Cagliari, Italy)
Molecular dynamics simulations of DES in the presence of a co-solvent
Joanna Ortyl (Faculty of Chemical Engineering and Technology, Cracow University of Technology, Poland)Designing Light-Driven Polymerisation Pathways Through Tailored Carbon Nanostructures for 3D Printing Applications
Silvio Osella (Centre of New Technologies, University of Warsaw, Poland)Photoinduced Effects in Flatland
Michal Otyepka (CATRIN, Palacký University Olomouc & IT4Innovations, Czech Republic)How Carbon Dots Shine: Multiscale Modeling of Carbon Dots
Eva Otyepková (Department of Physical Chemistry, Palacký University Olomouc, Czech Republic)Surface Characterization of API Using Inverse Gas Chromatography
Kacper Piskorz (Cracow University of Technology, Poland)Breaking the Energy Barrier in Two-Photon Polymerization Using Strain-Activated Photochemistry
Enrico Puddu (Department of Chemical and Geological Sciences, University of Cagliari, Italy)
A Unified Computational Framework for G-Quadruplex Drug Discovery:
Assessing Stability, Ion Coordination, and Ligand Binding
Piotr Romanczyk (Department of Biotechnology and Physical Chemistry, Cracow University of Technology, Poland)An Efficient Hierarchical Workflow for Global Minimum Search: From Microsolvated Fluorophores to Bimetallic Mo-Scorpionates
Nicoletta Rusta (Charles University, Czech Republic & University of Cagliari, Italy)Structure–Activity Relationships in Hydrothermally Synthesized CeO₂ Nanocatalysts for CO₂ Conversion to Dimethyl Carbonate
Giacomo Saielli (CNR Institute on Membrane Technology & University of Padova, Italy)From Covalent Systems to Bulk Phases: Addressing Structural Complexity with Computational NMR
Einaras Sipavičius (Faculty of Physics, Vilnius University, Lithuania)Intermolecular Organization in Aqueous Mixtures of Choline Lysinate Studied via NMR and Molecular Dynamics / Quantum Mechanics
Marinella Striccoli (CNR – Institute for Chemical-Physical Processes, Bari, Italy; National Research Council of Italy) Engineered Assembly of Perovskite Nanocrystals into Ordered 3D Architectures: The Effect of Mn Doping
Agnieszka Sysło (Cracow University of Technology Doctoral School, Poland)Carbon Dots as Functional Components in Photochemical Systems for 3D Printing
Giorgia Tanca (University of Cagliari, Italy & Lund University, Sweden)Investigation of Buffer, pH and Ionic Strength Effects on Sponge Phase Lipid Nanoparticles (L3LNPs) for Myoglobin and Polyadenylic Acid (PolyA) Encapsulation Through Microfluidic Pump
Davide Tocco (University of Florence, CSGI & University of Cagliari, Italy)Acetic Acid Vapour-Induced Morphological Rearrangement of FeBTC Metal–Organic Framework
Michela Tozzi (University of Cagliari, Italy; Chalmers University of Technology, Sweden; Lund University, Sweden)Effect of the LNP Preparation Buffer on Their Adsorption and Fusion Behavior at a Late Endosomal Membrane (LEM) Mimic
Ema Ürgeová (Department of Chemistry, Faculty of Natural Sciences, Matej Bel University, Slovakia)Indigoidines as products of citrazinic acid photodegradation
Alicja Wysocka (Cracow University of Technology Doctoral School, Poland)Citric Acid as a Precursor for Novel Synthetic Pathways to Bioactive Molecules