Friday, September 2, 2022
| Time | Event | (+) |
| 16:00 - 19:00 | Registration - Welcome reception |
Saturday, September 3, 2022
| Time | Event | (+) |
| 08:30 - 08:50 | Opening of the Conference ------------------------------------------------------------------------------------------------- - -------/ Welcome to ISIMM: HALIM Sghaier --------------------------------------------------------------------------------------------/ Welcome to mes2022 : Ajmi HAJ-HAMMOUDA---------------------------------------------------------------------------- -/ Welcome to mes2022 : PHILIP Hoggan ------------------------------------------------------------------------------------- | |
| 08:50 - 09:30 | Sp1---ADIABATIC CONNECTION METHOD FOR THE CORRELATION ENERGY OF STRONGLY CORRELATED SYSTEMS - KARARZYNA Pernal, Lodz University of Technolgy, Poland |
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| 08:50 - 10:00 | Sp2---Some recent advances in 2D materials and surface science seen through ab initio calculations - Sebastien Lebegue, LPCT, CNRS and Université de Lorraine, France |
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| 09:00 - 10:30 | Symposium-1: Novel methodologies for Molecular Electronic Structure (Room-1) - ---------------------------------Chair: P. Hoggan | (+) |
| 09:00 - 09:30 | › ADIABATIC CONNECTION METHOD FOR THE CORRELATION ENERGY OF STRONGLY CORRELATED SYSTEMS - KARARZYNA Pernal, Lodz University of Technolgy, Poland | |
| 10:00 - 10:30 | › QUANTUM-CLASSICAL CALCULATION OF COLLISION RATE COEFFICIENTS AND TRANSPORT PROPERTIES: LONG-RANGE INTERACTIONS AND QUANTUM EFFECTS - Cecilia Coletti, Università G. d'Annunzio Chieti-Pescara-Italy | |
| 09:30 - 10:00 | Symposium-2: Modeling and simulation of Low-dimensional systems | (+) |
| 09:30 - 10:00 | › Some recent advances in 2D materials and surface science seen through ab initio calculations - Sebastien Lebegue, LPCT, CNRS and Université de Lorraine, France | |
| 10:30 - 11:00 | Coffee break | |
| 11:00 - 12:30 | Symposium-1: Novel methodologies for Molecular Electronic Structure (Room-1) - ---------------------------------Chair: P. Hoggan | (+) |
| 11:00 - 11:30 | › MULTIPLE SOLUTIONS IN ELECTRONIC STRUCTURE: EXCITED STATES, SYMMETRY BREAKING, AND STRONG CORRELATION - Hugh Burton, Physical and Theoretical Chemistry Laboratory [Oxford], UK | |
| 11:30 - 12:00 | › ANALYSIS OF RESEARCH TREND ON THE MOLECULAR INTEGRALS OVER SLATER TYPE ORBITALS - Orbay Metin- Faculty of Education, University of Amasya, Turkey | |
| 12:00 - 12:30 | › Novel approach to the dissociation of chemical bond based on high sectors of Fock space and multireference coupled cluster theory - Monika Musial- Institute of Chemistry, University of Silesia in Katowice, Poland | |
| 11:00 - 12:30 | Symposium-2: Modeling and simulation of Low-dimensional systems (Room-2) - ---------------------------------Chair : HOUCINE Ghalla / FREDJ Hassen | (+) |
| 11:15 - 11:30 | › AN HR-XRAY INVESTIGATION OF GaAs LAYER GROWN BY MOLECULAR BEAM EPITAXY ON POROUS SILICON MONOLAYERS AND MULTILAYERS SUBSTRATE - AICHA SAIDI, Department of Micro Optoelectronic and Nanostructure, University of Monastir, Monastir, Tunisia | |
| 11:30 - 11:45 | › Analysis of structural, electrical and optical characteristics of YTi0.5Mn0.5O3 ceramic for optoelectronic devices - Raddaoui Ghada, Research Unit of Valuation and Optimization of Resource, Faculty of Science and Technology of Sidi Bouzid, University of Kairouan, University Campus Agricultural City, 9100 Sidi Bouzid, Tunisia | |
| 11:45 - 12:00 | › STERIC AND ENERGITIC CARACHTERISATION VIA STATISTICAL PHYSICS MODELLING OF APIS MELLIFERA HEONEY BEE OLFACTORY RECEPTORS Or151 AND Or152 - Houda Smati, Laboratory of Quantum and Statistical Physics LR 18 ES 18, Faculty of sciences of Monastir | |
| 12:00 - 12:15 | › MODELING AND INTERPRETATION BASED ON STATISTICAL PHYSICS TREATMENT OF GRAM-NEGATIVE BACTERIA ADSORPTION ONTO NANOSTRUCTURED SILICON CARBIDE - oumaima kouira, Quantum and Statistical Physics Laboratory, Faculty of Sciences, University of Monastir, Monastir, Tunisia | |
| 12:30 - 14:00 | Lunch | |
| 14:30 - 16:30 | Symposium-1: Novel methodologies for Molecular Electronic Structure (Room-1) - ---------------------------------Chair : Pierre-Francois Loos | (+) |
| 14:30 - 15:00 | › Quantum scattering observables from very accurate Quantum chemistry calculations - Piotr Zuchowski- Institute of Physics, Faculty of Physics, Astronomy and Informatics, Uniwersytet Mikolaja Kopernika-Poland | |
| 15:00 - 15:20 | › ANALYTICAL EVALUATIONS IN INTEGRALS OF EXPONENTIALLY CORRELATED HYLLERAAS-CI WAVEFUNCTIONS - Cong Wang, Michigan State University, USA | |
| 15:20 - 15:40 | › Cloud-Computing Web Service for Hartree-Fock Methods - Alexandra BUNGER- Department of Computer Science, University of British Columbia, Vancouver, Canada | |
| 15:40 - 16:00 | › EXCITED-STATE DYNAMICS OF MOLECULAR PHOTO-SWITCHES: METHOD DEVELOPMENT AND APPLICATIONS - Edison Xavier Salazar Quezada- Theoretical Chemistry, Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands | |
| 14:30 - 16:30 | Symposium-2: Modeling and simulation of Low-dimensional systems (Room-2) - ---------------------------------Chair : HOUCIN Ghalla / AJM Hammouda | (+) |
| 14:30 - 15:00 | › CURRENT OVERVIEW OF VICINAL SURFACES: THEORY CONFRONTS EXPERIMENT - Theodore L. Einstein - Department of Physics and CMTC, University of Maryland, College Park 20742, USA | |
| 15:00 - 15:30 | › MOLECULAR STRUCTURE, ELECTRONIC PROPERTIES AND ACETYLECHOLINESTERASE INHIBATION OF A CHOMENE DERIVATIVE - Aouled Dlala Najet, Quantum and Statistical Physics Laboratory, Faculty of Sciences, University of Monastir, Monastir, Tunisia | |
| 15:30 - 15:45 | › THERMODYNAMIC ANALYSIS OF COOLING CYLES BASED ON STATISTICAL PHYSICS MODELLING OF ETHANOL ADSORPTION ISOTHERMS - Wouroud Sghaier - Laboratory of Quantum and Statistical Physics, Faculty of sciences, University of Monastir | |
| 15:45 - 16:00 | › INVESTIGATION OF NEW PUSH-PULL CARBAZOLE DERIVATIVES: A COMBINED EXPERIMENTAL AND DFT THEORETICAL INSIGHT - Amira HFAIEDH, University of Monastir, Research Laboratory of Asymmetric Synthesis and Molecular Engineering of Organic Materials for Organic Electronic (LR18ES19), Department of Physics, Faculty of Sciences of Monastir, Tunisia. | |
| 16:00 - 16:30 | Refreshment | |
| 16:30 - 18:00 | Symposium-1: Novel methodologies for Molecular Electronic Structure (Room-1) - ---------------------------------Chair : Pierre-Francois Loos | (+) |
| 16:30 - 17:00 | › Benchmarking GNOF against FCI in challenging systems in one, two and three dimensions. - Mario Piris, Basque Country University, Spain | |
| 17:00 - 17:30 | › ELECTRONIC RESONANCES WITH BOUND STATES METHODS AND SOFTWARE - Ksenia Bravaya, Boston University, USA | |
| 17:30 - 18:00 | › THE CONSTRUCTION OF A MULTIPOLAR, POLARISABLE FORCE FIELD BASED ON GAUSSIAN PROCESS REGRESSION AND QUANTUM TOPOLOGICAL ATOMS - Paul L.A. Popelier, Department of Chemistry, University of Manchester, (Great) Britain, UK |
Sunday, September 4, 2022
| Time | Event | (+) |
| 08:30 - 12:30 | Symposium-1: Novel methodologies for Molecular Electronic Structure (Room-1) - ---------------------------------Chair: Cecilia Coletti | (+) |
| 08:30 - 09:00 | › Extending density functional theory with near chemical accuracy beyond pure water - Stefan Vuckovic- Institute for Microelectronics and Microsystems (CNR-IMM) Via Monteroni,Campus Unisalento, 73100 Lecce, Italy; cDepartment of Chemistry & Pharmaceutical Sciences and Amsterdam Institute of Molecular and Life Sciences (AIMMS) - Italy | |
| 09:00 - 09:30 | › GROUND AND EXCITED STATE ENERGIES IN THE PARTICLE-PARTICLE RANDOM PHASE APPROXIMATION BASED ON THE MCSCF REFERENCE WAVEFUNCTION - Aleksandra Tucholska, Lodz University of Technology, Poland | |
| 09:30 - 10:00 | › Wave Function Based Quantum Embedding for Molecules and Solids - Max Nusspickel- King‘s College London, London, United Kingdom | |
| 10:00 - 10:30 | › FLEXIBLE HYBRID FUNCTIONALS FOR THE ELECTRONIC STRUCTURE AT INTERFACES - Hilke Bahmann, University of Wuppertal, Germany | |
| 08:30 - 10:30 | Symposium-2: Modeling and simulation of Low-dimensional systems (Room-2) - -------------------------------Chair : NABIL Zeiri / MONCEF Said | (+) |
| 08:30 - 09:00 | › FIRST PRINCIPLES CALCULATIONS TO INVESTIGATE SPIN-CROSSOVER PHENOMENON IN IRON COMPLEXES - Saber Gueddida - Université de Lorraine | |
| 09:00 - 09:15 | › Optical properties of two-dimensional Ti4GaPbX2 materials using DFT-SIMULATION - SAIDI Bouzidi-Laboratoire de la Matière Condensée et des Nanosciences (LMCN), Université de Monastir, Département de Physique, Faculté des Sciences de Monastir, Avenue de l’Environnement, 5019 Monastir, Tunisia | |
| 09:15 - 09:30 | › Simulation Monte Carlo du flux de muons atmosphérique au niveau de la mer. - Issa Briki, Université de Monatsir, Faculté des Sciences de Monastir (FSM) Laboratoire de physique quantique et statistique (LPQS) Monastir, Tunisia | |
| 09:30 - 10:00 | › PHYSICO-CHEMICAL CHARACTERIZATION OF THE BINARY MIXTURE OF SUCROSE AND CAFFEINE ON THE -CYCLODEXTRIN SURFACE BY USING A STATISTICAL PHYSICS MODELING - MOHAMED Bouzid-Université de Monatsir, FSM, Laboratoire de physique quantique et statistique (LPQS) Monastir, Tunisia | |
| 10:00 - 10:30 | › Electronic structure of 2D quaternary materials and of their van der Waals heterostructures - KOUSSAI Lazaar- Université de Monastir, Faculté des Sciences de Monastir, Laboratoire de la Matière Condensée et des Nanosciences (LMCN), Tunisia | |
| 10:30 - 11:00 | Coffee break | |
| 11:00 - 12:30 | Symposium-1: Novel methodologies for Molecular Electronic Structure (Room-1) - -----------------------------Chair : Cecilia Coletti | (+) |
| 11:00 - 11:30 | › MOLECULAR IONIZATION PROCESSES STUDIED WITH CONTINUUM STATES REPRESENTED BY COMPLEX GAUSSIAN-TYPE ORBITALS - Lorenzo Ugo Ancarani, LPCT, Université de Lorraine, Metz - France | |
| 11:30 - 11:50 | › Analytical Evaluation of Hylleraas-CI Two-Center Two-Electron Integrals Over Slater Orbitals - María Belén Ruiz Ruiz, Friedrich-Alexander-University Erlangen-Nürnberg,n, Germany | |
| 11:50 - 12:20 | › Hierarchy configuration interaction and state-specific approaches for excited states - Pierre-Francois Loos, Laboratoire de Chimie et Physique Quantiques, UMR5626, France | |
| 11:00 - 12:30 | Symposium-2: Modeling and simulation of Low-dimensional systems (Room-2) - ---------------------------------Chair: NABIL Zeiri / KOUSSAI Lazaar | (+) |
| 11:00 - 11:15 | › Investigation Study of Optical parameters using Absorption and Diffuse Reflectance spectroscopy method on Ni0,7Cd0,3Cr2O4 spinel chromite for optoelectronic application - Hanen Dhibi, Research Laboratory of Technology,Energy and Innovative Materials,TEMI,Faculty of sciences of Gafsa University of Gafsa,2112,Tunisia | |
| 11:15 - 11:30 | › THEORETICAL INVESTIGATION OF THE Cl2, ClO, AND Cl2O MOLECULES - Imen selmi, Laboratory of Interfaces and Advanced Materials, Faculty of Sciences of Monastir, University of Monastir, 5019 Monastir, Tunisia | |
| 11:30 - 11:45 | › MOLECULAR DYNAMICS SIMULATIONS OF AQUEOUS KCl SOLUTIONS AT DIFFERENT TEMPERATURES AND SALT CONCENTRATIONS - Sghyara Assoudi, Departement of Physics, Faculty of Sciences, University of Monastir, Monastir,5019, Tunisia | |
| 11:45 - 12:00 | › STRUCTURAL INVESTIGATIONS OF LIQUID PROPIONIC ACID BY NEUTRON SCATTERING, DFT CALCULATIONS AND MOLECULAR DYNAMICS SIMULATIONS - Mouadh TLILI, Laboratoire Physico-Chimie des Matériaux, Département de physique, Faculté des sciences de Monastir, Université de Monastir. 5000 Monastir. Tunisia | |
| 12:00 - 12:15 | › FIRST-PRINCIPLES CALCULATIONS OF WATER ADSORPTION ON (001) WO3 SURFACE: DFT AND MOLECULAR DYNAMICS STUDIES - azza Ben Jannet- ) Laboratoire de la matière condensée et des nanosciences, Faculté des Sciences, Université de Monastir, 5019 Monastir, Tunisie | |
| 12:30 - 14:00 | Lunch | |
| 14:30 - 16:00 | Symposium-1: Novel methodologies for Molecular Electronic Structure (Room-1) - ------VIRTUAL--------------Chair : Kararzyna Pernal | (+) |
| 14:30 - 15:00 | › What is the temperature of an isolated molecule in a vacuum? - Mario BARBATTI, Institut Universitaire de France, Institut de Chimie Radicalaire, France | |
| 15:00 - 15:30 | › REDUCTION OF HARTREE-FOCK WAVEFUNCTION TO KOHN-SHAM EFFECTIVE POTENTIALS USING MULTIRESOLUTION ANALYSIS - Florian Bischoff, Humboldt-Universität zu Berlin, Germany | |
| 15:30 - 16:00 | › PREDICTION AND ASSIGNMENT OF SPECTRA FROM STRONGLY MAGNETIZED WHITE DWARF STARS USING HIGH-ACCURACY QUANTUM CHEMISTRY - Stella Stopkowicz, University of Mainz, Germany | |
| 14:30 - 16:00 | Poster - Discovery of ISIMM | (+) |
| 14:30 - 16:00 | › Development of the Lennard-Jones model with non-empirical physical parameters - Yosra Ben Torkia | |
| 14:30 - 16:00 | › DISENTANGLING THE COMPLEX SPECTRUM OF THE ETHYNYL CATION - Roberto Linguerri, Laboratoire Modélisation et Simulation Multi Echelle, Poland | |
| 14:30 - 16:00 | › ELECTRONIC STRUCTURE AND PROSPECTS FOR THE FORMATION OF IONIC-MOLECULAR ALKALINE-EARTH-FRANCIUM: ALKE-FR+ (ALKE=BE, MG, CA, SR, AND BA) - Wissem Zrafi, Laboratory of Interfaces and Advanced Materials | |
| 14:30 - 16:00 | › INVESTIGATION OF THE SPECTROSCOPIC AND ELECTRONIC STRUCTURES OF 3-CYANOPENYL ISOTHIOCYANATE COMPOUNDS BY EXPERIMENTAL AND THEORETICAL METHODS - Telhat Ozdogan, Telhat Ozdogan | |
| 14:30 - 16:00 | › NOVEL POLYCYCLIC SUBSTITUTED PUSH–PULL CHROMOPHORES WITH TUNABLE PHOTOPHYSICAL PROPERTIES: SYNTHESIS, CHARACTERIZATION AND DFT MODELING - W. Jellali, University of Monastir | |
| 14:30 - 16:00 | › SECOND ORDER COUPLED CLUSTER METHODS FOR ELECTRONIC RESONANCES - Cansu Utku, Department of Chemistry, KU Leuven, Leuven, Belgium | |
| 14:30 - 16:00 | › STRUCTURAL EVOLUTION AND ELECTRONIC PROPERTIES OF ICOSAHEDRON Cu-Zn ALLOY CLUSTER WITH DOPED Al - Telhat Ozdogan, Telhat Ozdogan, Telhat Ozdogan, Turkey | |
| 14:30 - 16:00 | › STUDY AND MODELING OF DYE SOLAR CELLS USING STATISTICAL PHYSICS - Rhimi Amal, Amal - BH Hamouda Ajmi | |
| 14:30 - 16:00 | › Study of structural and optical properties of Cu-Cr substituted Mg-Co spinel ferrites for optoelectronic applications - Darine Harrabi, | |
| 14:30 - 16:00 | › Synthesis, structural, and optical properties for Ni0.4-xCuxCd0.3Co0.3Fe2O4 (x= 0 ; 0.4) spinel ferrites - Nabiha Missaoui, Nabiha Missaoui - Jamila Dhahri, Jamila Dhahri - Sobhi Hcini, Sobhi Hcini - Kamel Khirouni, Kamel Khirouni | |
| 14:30 - 16:00 | › THE ROLE OF THE HYDROGEN BOND ON THE INTERNAL CONVERSION OF PHOTOEXCITED ADENOSINE - Ritam Mansour, Aix-Marseille University, France | |
| 16:00 - 16:30 | Refreshment | |
| 16:30 - 18:00 | Symposium-1: Novel methodologies for Molecular Electronic Structure (Room-1) - ------VIRTUAL--------------Chair : Kararzyna Pernal | (+) |
| 16:30 - 17:00 | › FULLY AUTOMATIC CALCULATIONS OF ATOMIC ENERGY LEVELS WITH TRUNCATION ENERGY ERRORS - Carlos Bunge, nstituto de Física, Universidad Nacional Autónoma de México, Mexico | |
| 17:00 - 17:30 | › AN IMPROVEMENT ON THE ILL-CONDITIONED SERIES EXPANSION FORMULAE FOR THE TWO-CENTER CHARGE DENSITY OF NON-INTEGER SLATER-TYPE ORBITALS - Ali Bagci- Computational Physics Laboratory Department of Physics, University of Pamukkale, Denizli, Turkey | |
| 17:30 - 18:00 | › Spin-Generator Generator Coordinate Method for strong static correlation - Stijn De Baerdemacker, University of New Brunswich, Fredericton, Canada |
Monday, September 5, 2022
| Time | Event | (+) |
| 07:30 - 14:00 | Excursion to Historic Sites-------------------------------------------------------------------------- - ------------------------Itinerary: Monastir- ElJem- Mahdia- Monastir ---------------------------------------------------------------------------------------- |
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| 14:00 - 14:30 | Lunch (Take -out meal !) | |
| 14:30 - 16:00 | Symposium-1: Novel methodologies for Molecular Electronic Structure (Room-1) - ------VIRTUAL--------------Chair : María Belén Ruiz | (+) |
| 14:30 - 15:00 | › TOWARDS A BETTER THEORETICAL UNDERSTANDING OF ORGANIC SOLAR CELLS - Mark Casida, Laboratoire de Spectrometrie, Interactions et Chimie Theorique (SITh), Département de chimie Moléculaire, France | |
| 15:00 - 15:30 | › Quantum Monte Carlo study of semiconductor artificial graphene quantum dots - Alev Devrim Guclu, Izmir Institute of Technology, Turkey | |
| 15:30 - 16:00 | › FIRST PRINCIPLES MODELING OF MATERIALS AND PROCESSES IN DYE FUNCTIONALISED-METAL OXIDE INTERFACES FOR SOLAR ENERGY CONVERSION - MARIACHIARA PASTORE, Université de Lorraine & CNRS,LPCT, UMR 7019, F-54000 Nancy, France | |
| 16:00 - 16:30 | Refreshment | |
| 16:30 - 18:00 | Symposium-1: Novel methodologies for Molecular Electronic Structure (Room-1) - ------VIRTUAL--------------Chair : María Belén Ruiz | (+) |
| 16:30 - 17:00 | › ROVIBRATIONAL ENERGY LEVELS OF MOLECULAR HYDROGEN ISOTOPOLOGUES - Jacek Komasa, Faculty of Chemistry, Adam Mickiewicz University, Poland | |
| 17:00 - 17:30 | › HARTREE-FOCK CALCULATIONS ON ATOMS WITH COULOMB STURMIAN BASIS SETS - Daniel Gebremedhin- Department of Physics, Florida A&M University, Tallahassee, FL, US | |
| 17:30 - 18:00 | › ELECTRON-PROPAGATOR, EXTENDED-KOOPMANS AND SELF-CONSISTENT-FIELD PERSPECTIVES ON ELECTRON BINDING ENERGIES - J. V.incent Ortiz, Department of Chemistry and Biochemistry, Auburn University, USA |
Tuesday, September 6, 2022
| Time | Event | (+) |
| 08:30 - 12:00 | Symposium-1: Novel methodologies for Molecular Electronic Structure (Room-1) - ---------------------------Chair : Monika Musial | (+) |
| 08:30 - 08:50 | › PROGRESS OF ALGEBRAIC MOLECULAR ORBITAL THEORY - Jun Yasui, School of Science, Kwansei Gakuin University, Sanda, Japan | |
| 08:50 - 09:20 | › COMPUTATION OF THERMOCHEMICAL PROPERTIES BASED ON INTERNALLY CONTRACTED MULTIREFERENCE COUPLED-CLUSTED METHODS - Murat Ertürk, Department of Physics, Çanakkale Onsekiz Mart University, Turkey | |
| 09:20 - 09:50 | › COMPUTER-AIDED DESIGN OF ORGANIC MULTIPHOTON ABSORBERS - Robert Zaleśny, Wroclaw University of Science and Technology | |
| 09:50 - 10:20 | › HARTREE-FOCK-ROOTHAAN THEORY OF MOLECULAR COMPTON PROFILES VIA POSITION SPACE METHOD - Telhat Ozdogan-Department of Physics, Amasya University, 05100 Amasya, TURKEY | |
| 08:30 - 12:00 | Symposium-2: Modeling and simulation of Low-dimensional systems (Room-2) - ---------------------------------Chair: Ali Mabrouk / Fredj Hassen | (+) |
| 08:30 - 08:45 | › ELECTRONIC STRUCTURE AND TRANSITION PROPERTIES OF GROUND AND LOW-LYING EXCITED STATES OF BALI+ - Sana Akkari, Laboratory of Interfaces and Advanced Materials, Faculty of Science, University of Monastir, Avenue de L’Environment, 5019, Monastir, Tunisia | |
| 08:45 - 09:00 | › AB INITIO STUDY OF THE IONIC MOLECULE FH+ INTERACTING WITH THE HELIUM ATOM - haifa nakbi, Laboratory of Interfaces and Advanced Materials, Faculty of Science, University of Monastir, 5019 Monastir, Tunisia | |
| 09:00 - 09:15 | › SPECTROSCOPIC PROPERTIES AND STRUCTURES OF THE LITHIUM CATION EMERGED IN THE SMALL NEON CLUSTERS NEN-LI+(N = 1–20) - Mabrouk Nesrine, Laboratory of Interfaces and Advanced Materials, Physics Department, Faculty of Sciences of Monastir, Avenue de l’Environnement, 5019 Monastir, Tunisia. | |
| 09:15 - 09:30 | › DFT COMPLEMENTARY STUDY OF NEW CROSS-LINKED POLYMERS AND COMPOSITES FOR OPTOELECTRONICS - Faten Abbassi, Department of Physics, University of Monastir, Monastir, Tunisia | |
| 09:30 - 09:45 | › IMPACT OF END GROUP TUNING ON THE ELECTRONIC ENERGY LEVELS AND PHOTO-PHYSICAL PROPERTIES OF IDIC BASED NON FULLERENE ACCEPTORS FOR BULK HETEROJUNCTION ORGANIC SOLAR CELLS : DFT AND TD-DFT STUDY - WaLid Taouali, Laboratoire de Recherche: Synthèse asymétrique et ingénierie moléculaires des matériaux nouveaux pour l'électroniques Organiques, Faculté des Sciences de Monastir, Université de Monastir, Tunisia | |
| 10:30 - 11:00 | Coffee break | |
| 11:00 - 13:00 | Symposium-1: Novel methodologies for Molecular Electronic Structure (Room-1) - ---------------------------------Chair: Monika Musial | (+) |
| 11:00 - 11:30 | › UNRAVELLING THE PHOTOPHYSICS OF NATURE-INSPIRED MOLECULAR HEATERS - Josene M. Toldo, Aix-Marseille University, Institut de Chimie Radicalaire, France | |
| 11:30 - 12:00 | › Recent developments for electronic resonances: Ab initio molecular dynamics, partial decay widths, and more - Thomas Jagau, Theory of Unbound Electrons, Quantum Chemistry and Physical Chemistry, KU Leuven, Belgium | |
| 12:00 - 12:20 | › Summation by Educated Match - Harris Silverstone, John's Hopkins University, Baltimore, MD 21212, USA | |
| 12:20 - 12:40 | › QUANTUM MONTE CARLO REACTION BARRIERS FOR DISSOCIATION ON METAL CATALYSTS TO WITHIN 1 KJ/MOL. - Philip Hoggan, Institut Pascal, France | |
| 12:40 - 13:00 | Concluding remarks - End of Conference--------------------------------------------------------------------------------------Chair: Philip Hoggan / Ajmi Hammouda | |
| 13:00 - 14:00 | Lunch |
