Section Editors

Section Board for 'Theory and Simulation of Nanostructures' (34)

Please see the section webpage for more information on this section.

Prof. Dr. Sotirios Baskoutas
Website
Section Editor-in-Chief
Prof. Dr. Cristiana Di Valentin

University of Milano - Bicocca, Milan, Italy
Interests: DFT; modeling; nanoparticle; nanomedicine; trnaition metal oxides; graphene; 2D materials
Prof. Dr. Ivet Bahar
Website
Department of Computational & Systems Biology, School of Medicine, University of Pittsburgh 3064 BST3, 3501 Fifth Ave, Pittsburgh, PA 15213, USA
Interests: computational biology; drug discovery; modeling and simulations of molecular systems
Prof. Dr. Gerard T. Barkema
Website
Utrecht University, Utrecht, The Netherlands
Interests: model and simulate complex systems; materials; infectious disease; transmission; networks
Prof. Dr. Raffaele Barretta
Website
Prof. Dr. Anatoly Belonoshko
Website
AlbaNova University Center, 10691 Stockholm, Sweden
Interests: molecular dynamics; extreme conditions; phase transitions; melting
Prof. Dr. Mads Brandbyge
Website
Danmarks Tekniske Universitet, Lyngby, Denmark
Interests: theoretical nanoelectronics; molecular electronics; 2D materials; first principles methods; DFT-NEGF; electron-phonon interaction; current-induced non-equilibrium atomic processes
Prof. Dr. Pierre-Francois Brevet
Website
Institut Lumière Matière, UMR 5306 CNRS and Université Claude Bernard Lyon 1, Lyon, France
Interests: nonlinear optics; nonlinear plasmonics; nanoparticles and nanoclusters; molecules and biomolecules for nonlinear optics; liquids; liquid surfaces and interfaces
Special Issues, Collections and Topics in MDPI journals
Dr. Sergio Brutti
Website
Università degli Studi di Roma La Sapienza, Rome, Italy
Interests: a) X-ray diffraction; scanning electron microscopy; transmission electron microscopy; atomic force microscopy; Raman spectroscopy; infrared spectroscopy; X-ray photoemission spectroscopy; X-ray absorption spectroscopies; Nitrogen adsorption; thermal analysis; calorimetric analysis; b) Li-batteries; Na-batteries; Li-O2 batteries; fuel cells; supercapacitors; H2 sorption alloys; c) Computational modelling by density functional theory (DFT) of solids and molecules (gas phase and solvated in simulated dielectrics) to evaluate their thermodynamic properties in relevant application environment
Dr. Giovanni Cantele
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CNR-SPIN, c/o Universita’ degli Studi di Napoli “Federico II”, Dipartimento di Fisica, Compl. Univ. M.S. Angelo, Via Cintia, 80126 Napoli, Italy
Interests: two-dimensional materials; surfaces and interfaces; nanostructures; Ab initio calculations; density functional theory
Prof. Dr. Vincenzo Carravetta
Website
CNR-IPCF, Institute of Chemical and Physical Processes, via G. Moruzzi 1, I-56124 Pisa, Italy
Interests: quantum chemistry; molecular modeling; computational spectroscopy
Prof. Dr. Yang-Tse Cheng
Website
Department of Chemical and Materials Engineering, University of Kentucky, F. Paul Anderson Tower, Room 177, Lexington, KY 40506-0046, USA
Interests: nanoindentation modeling and measurements of mechanical properties; growth, structure, and properties of nanostructured materials; microscopic shape memory and superelastic effects; magnetorheological fluids; superhydrophobic and superhydrophilic surfaces; ion-solid interactions and ion beam modification of materials; automotive applications of new materials and processes
Prof. Dr. Ana María Díez-Pascual
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Universidad de Alcalá, Facultad de Ciencias, Departamento de Quimica Analitica, Quimica Fisica e Ingenieria Quimica, Crta. Madrid-Barcelona Km. 33.6, 28805, Alcalá de Henares, Madrid, Spain
Interests: nanomaterials; polymers; nanocomposites; inorganic nanoparticles; antibacterial agents; surfactants; interphases
Special Issues, Collections and Topics in MDPI journals
Special Issue in Nanomaterials: Antibacterial Activity of Nanomaterials
Special Issue in Polymers: Nanoparticle-Reinforced Polymers
Special Issue in International Journal of Molecular Sciences: Synthesis and Applications of Biopolymer Composites
Special Issue in Polymers: Antimicrobial Polymer-Based Materials for Food Packaging Applications
Special Issue in Nanomaterials: Selected Papers from the 1st International Online Conference on Nanomaterials
Special Issue in Nanomaterials: Recent Progress in Antimicrobial Nanomaterials
Special Issue in Polymers: Carbon-Based Polymer Nanocomposites for High-Performance Applications
Special Issue in International Journal of Molecular Sciences: Carbon-Based Nanomaterials
Special Issue in Polymers: Carbon-Based Polymer Nanocomposites for High-Performance Applications II
Special Issue in Polymers: State-of-the-Art Polymer Science and Technology in Spain (2020,2021)
Special Issue in Polymers: Graphene-Based Polymer Nanocomposites: Recent Advances
Special Issue in International Journal of Molecular Sciences: Carbon-Based Nanomaterials 2.0
Special Issue in Polymers: Inorganic-Nanoparticle Modified Polymers
Special Issue in Nanomaterials: Selected Papers from the 2nd International Online Conference on Nanomaterials
Topical Collection in Polymers: Antibacterial Activity of Polymeric Materials
Special Issue in Macromol: Polymer-Based Nanomaterials
Special Issue in Nanomaterials: Novel Antibacterial and Antimicrobial Nanoparticles for Healthcare Applications
Special Issue in International Journal of Molecular Sciences: Biopolymer Composites: Synthesis, properties and Applications
Special Issue in International Journal of Molecular Sciences: Frontiers in Polymer-Based Nanomaterials
Special Issue in International Journal of Molecular Sciences: Functionalization of Carbon-Based Nanomaterials for Biomedical Application
Special Issue in International Journal of Molecular Sciences: Carbon-Based Nanomaterials 3.0
Special Issue in Nanomaterials: Composites with Carbon Nanotubes: An Outlook
Special Issue in Macromol: Functionalization of Polymers for Advanced Applications
Special Issue in International Journal of Molecular Sciences: State-of-the-Art Macromolecules in Spain
Special Issue in Polymers: Polymers and Nanotechnology for Industry 4.0
Prof. Dr. James Evans
Website
Division of Chemical & Biological Sciences, Ames Laboratory, Ames, USA
Interests: stochastic modeling and kinetic Monte Carlo simulation; epitaxial thin film growth; coarsening of nanostructures; self-assembly and shape stability of metallic nanocrystals; catalytic nanomaterials
Special Issues, Collections and Topics in MDPI journals
Dr. Daniele Fazzi
Website
Institut für Physikalische Chemie, Department Chemie - Universität zu Köln, Köln, Germany
Interests: charge-transfer; energy-transfer; excited states; functional materials; materials modeling; DFT; spectroscopy; supra-molecular aggregates; structure-functional properties
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Francisco Javier García Ruiz
Website
Departamento de Electrónica y Tecnología de Computadores, Facultad de Ciencias, Universidad de Granada, 18071 Granada, Spain
Interests: nanoelectronics; optoelectronics; devices characterization; simulation; 2D materials; neuromorphic electronics/computing; graphene
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Tatiana E. Itina
Website
Institute of Engineering and Systems Sciences (INSIS), French National Center for Scientific Research (CNRS), 75016 Paris, France
Interests: laser-matter interactions; multi-scale modelling; nanotechnology
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Xiaoyan Li
Website1 Website2
Department of Engineering Mechanics, Tsinghua University, Beijing 100084, China
Interests: carbon materials; nanostructured materials; energy storage materials and mechanical metamaterials
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Konstantin M. Neyman
Website
Department de Ciència dels Materials i Química Física and the Institut de Química Teòrica i Computacional, Universitat de Barcelona, 08028 Barcelona, Spain
Interests: computer modelling; electronic structure; advanced materials; nanostructures; reactivity; catalysis; hydrogen technology; energy storage; surface phenomena; understanding at the atomic level
Prof. Dr. Manuel M. Piñeiro
Website
Department of Applied Physics, University of Vigo, 36310 Vigo, Spain
Interests: characharacterization of nanofluids; molecular simulation; fluid phase theories and modelling; interfacial properties, confined fluids
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Nicola M. Pugno
Website
1. Laboratory of Bio-inspired, bionic, nano, meta Materials and Mechanics, University of Trento, Trento, Italy
2. School of Engineering and Materials Science, Queen Mary University of London, London, UK
Interests: Bio-inspired; bionic, nano, meta Materials and Mechanics
Prof. Dr. Tomasz Puzyn
Website1 Website2
Environmental Chemometrics, Faculty of Chemistry, University of Gdansk, Wita Stwosza 63, 80-308 Gdansk, Poland
Interests: nanoinformatics; chemoinformatics; bioinformatics; computational nanotoxicology; predicting phys-chem properties of nanoparticles; predicting transport and fate of nanoparticles; multicomponent nanoparticles; advanced materials; smart materials; materials safe-by-design; computational methods for risk assessment; new generation risk assessment (NGRA)
Prof. Dr. Alejandro D. Rey
Website
Chemical Engineering, McGill University, 845 Sherbrooke St W, Montreal, QC H3A 0G4, Canada
Interests: computational material science; soft matter
Dr. Riccardo Rurali
Website
CSIC - Institut de Ciència de Materials de Barcelona (ICMAB), Cerdanyola del Valles, Spain
Interests: reduced dimensionality systems (semiconducting nanowires and nanotubes); nanoscale thermal transport
Prof. Dr. Alexander Shluger
Website
Department of Physics & Astronomy, Faculty of Maths & Physical Sciences, University College London (UCL), Gower St, London WC1E 6BT, UK
Interests: computer simulations; insulators; defects; amorphous solids; electronic structure; interfaces; grain boundaries
Prof. Dr. Changqing Sun
Website
School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798, Singapore
Interests: Surfaces, defects, and nanostructures; Electron and phonon spectrometrics; Water and aqueous solutions; Chemical Physics
Prof. Dr. Jacinto Sá
Website
Department of Chemistry-Ångström Laboratory, Uppsala University, 75120 Uppsala, Sweden
Interests: plasmonic hybrid systems; artificial photosynthesis; solar cells; ultrafast spectroscopy
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Olivier Thomas
Website
Aix Marseille Univ, CNRS, Institut Matériaux Microélectronique et Nanosciences de Provence, CEDEX 20, 13397 Marseille, France
Interests: mechanical properties of nano-objects; elasticity; plasticity; X-ray diffraction; synchrotron radiation; nanowires; nanostructures
Prof. Dr. Frederik Tielens
Website
General Chemistry (ALGC), Materials Modelling Group, Vrije Universiteit Brussels, 1050 Brussels, Belgium
Interests: density functional theory (DFT); silica-based materials; noble metals; bio- and biological materials; theoretical chemistry; computational chemistry; materials characterization at the atomic/molecular level
Special Issues, Collections and Topics in MDPI journals
Dr. Francesco Tornabene
grade Website
Department of Innovation Engineering, University of Salento, 73100 Lecce, Italy
Interests: theory of shells, plates, arches and beams; generalised differential quadrature; FEM; SFEM; WFEM; IGA; SFIGA; WFIGA; advanced composite materials; functionally graded materials; nanomaterials and nanotechnology; variable angle tow composites
Special Issues, Collections and Topics in MDPI journals
Dr. Francisco Torrens
Website
Institut Universitari de Ciència Molecular, Universitat de València, Edifici d’Instituts de Paterna, P.O. Box 22085, E-46071 València, Spain
Interests: physical chemistry; theoretical chemistry; computational chemistry; modelling and simulation; computer-aided drug design and development
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Graeme Watson
Website
School of Chemistry and CRANN, Trinity College, Dublin 2, Ireland
Interests: surfaces structure; reactivity and catalysis; structure and electronic structure of ceramics and energy materials including batteries; solid oxide fuel cells; transparent conductors; photovoltaics and thermoelectrics
Dr. Martijn Wubs
Website
Danmarks Tekniske Universitet, Lyngby, Denmark
Interests: nanophotonics; nanoscale quantum optics; two-dimensional materials; plasmonics; light-matter interaction; quantum emitters
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