Program | International Conference on Development of Nanocrystal Materials Through Computational Modelling

COST 18234 Meeting in ISRAEL

International Scientific Committee

  • Maytal Caspary Toroker Technion – Israel Institute of Technology, Israel
  • Michele Pavone – University of Naples Federico II, Italy
  • Francesc Illas – University of Barcelona, Spain
  • Nicolae Goga – Polytechnic of Bucharest, Romania
  • Sofia Calero – Universidad Pablo de Olavide, Spain
  • Anja Bieberle-Hütter – Dutch Institute for Fundamental Energy Research, Netherlands
  • Florian Libisch – Vienna University of Technology, Austria
  • José R. B. Gomes – University of Aveiro, Portugal
  • Eugene Kotomin – University of Latvia, Latvia
  • Tomasz Wesolowski – University of Geneva, Switzerland

Local Organizers Committee

  • Maytal Caspary Toroker, Technion – Israel Institute of Technology, CA18234 Chair
  • Avi Raveh, Ministry of Science and Technology
  • Smadar Amir, CA18234 Grant Manager

Scientific Program

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Monday 17/07/2023Tuesday 18/07/2023Wednesday 19/07/23
08:30 – 09:30Registration and
Opening		Prof. Maytal Caspary Toroker, Chair of CA18234 and
Prof. Michele Pavone, Vice Chair of CA18234
Session 1: Quantum Mechanics and Beyond
Session Chair: José R. B. Gomes, University of Aveiro, Portugal
09:30 - 10:00Federico Calle-Vallejo“Geometric effects on platinum electrocatalysts”
10:00 - 10:15Anders Hellman“Insights to the morphology of Fe2O3 clusters using
computational methods"
10:15 - 10:30Assa Sasikala Devi“Tuning the properties of Janus van der Waals hetero
structures by varying interface”
10:30 - 11:00Coffee Break
11:00 - 11:15Bartłomiej Szyja“Ru-pincer complexes as charge transfer mediators
in CO2 reduction”
11:15 - 11:30Piotr de Silva“Singlet-triplet inversion in organic photoactive
materials”
11:30 - 11:45Veera Krasnenko“Ab Initio Calculations of the Raman Spectra of
Thin Strontium Titanate Films with and without
Adsorbates”
11:45 - 12:00Konstantin Neyman“Effects of oxide supports on metal particles in
catalytic nanomaterials”
12:00 - 12:10Ugur Bozkaya“Linear Scaling Coupled-Cluster Methods with
Molecular Fragmentation Approaches”
12:15 - 12:30Nadezda Kongi“High-Performance Bifunctional Oxygen
Electrocatalyst Derived from Bimetallic Mn/Co-MOF”
12:30 - 12:45Klemen Bohinc“Electrostatic and conductive properties of tubular
structures”
12:45 - 13:00Leonhard Mayrhofer“Making green hydrogen even more sustainable –
The substitution of PFAS in fuel cells and electrolyzers”
13:00 - 14:00Lunch Break
14:00 - 20:30Visiting Tour + Social dinner
09:00 - 09:30Morning Coffee
Session 2: Atomistic to Microscale and Continuum Modeling
Session Chair: Anders Hellman, Chalmers University of Technology, Sweden
09:30 - 10:00Michele Pavone“Role of surface chemistry in tuning Oxygen red-ox
catalysis at transition metal oxide surfaces”
10:00 - 10:30Adriana Pecoraro“Structural and electronic key features of Perovskite
Solar Cells from First-principles”
10:30 - 11:30Coffee Break // Core Group meeting in parallel
11:30 - 12:00Juan A. Anta“First principles prediction of the low frequency
behavior of perovskite materials and solar cells”
12:00 - 12:30Guy Makov“Novel nanometric phases of the
monochalcogenides: Theory meets experiment”
12:30 - 13:00Debesh R. Roy“Excited state phenomena and structural properties
of nano-materials”
13:00 - 13:15Tamar Goldzak“Excited state phenomena and structural properties of nano-materials”
13:15 - 13:30Nigel Clarke“Organic Bulk Heterojunction Nanoparticles for Water
Splitting”
13:30 - 15:00Lunch Break // Group Picture
15:00 - 16:00MC MEETING (with Dr Emiljano KAZIAJ, SO COST Association)
16:00 - 17:30Poster Session
08:30 - 09:00Morning Coffee
Session 3: Quantum Mechanics and Molecular Dynamics
Session Chair: Adriana Pecoraro, University of Naples Federico II, Italy
09:00 - 09:15Mehmet Arik“Early-stage frost formation and its effect on heat
transfer: a fundamental approach to understand
crystalline structure”
09:15 - 09:30Luliana Marin“Accelerating Molecular Dynamics Simulations
with Enhanced GROMACS Algorithms and MPI
Parallelization”
09:30 - 10:00Jonny Bernstein“First Principles Study of Rb Adsorption on
Single-Layer Graphene/α-Al2O3 (0001) Interface”
10:00 - 10:15Jose Gomes“Insights into the structure and behavior of materials
from classical MD simulations”
10:15 - 10:30Stanislav Zalis“Excited-state dynamics of photo-sensitizers
containing heavy and earth abundant transition
metals. Quantum mechanical and molecular
dynamical study”
10:30 - 11:00Nicolae Goga“Developments in Multiscaling Simulations”
11:00 - 11:30Coffee Break
Session 4: Single-scale, Multiscale Modeling and Machine learning
Session Chair: Nicolae Goga, Polytechnic of Bucharest, Romania
11:30 - 12:00Tomasz Wesolowski“Frozen-Density Embedding Theory based multiscale
simulations of the effect of environment on the
electronic structure of solvated species”
12:00 - 12:30Florian Libisch“Multi-scale simulation of large-scale nanostructures:
combining tight-binding and DFT”
12:30 - 12:45Said Hamad Gomes“Study of the nucleation of ZIFs via machine learning
potentials”
12:45 - 13:00Ricardo Grau-Crespo“Designing nano-structured chalcogenides for
thermoelectric applications using density functional
theory and machine learning”
13:00 - 14:00Lunch Break
Session 5: From First Principles to Monte Carlo Simulations
Session Chair: Florian Libisch, Vienna University of Technology, Austria
14:00 - 14:30Arik Yochelis“Micro-Kinetic Approach to Photo-Electrochemical Water Splitting: Uncovering Novel Reaction Pathways”
14:30 - 15:00Amir Natan“Oxygen Reduction Reactions at metal and other
surfaces”
15:00 - 15:15Titus van Erp“Pushing the Limits of Time Scales in Molecular
Simulation”
15:15 - 15:30Vesselin Tonchev“Quantifying the growth order in “artificial”
crystallization”
15:30 - 15:45Peter Vansco“Unique electronic properties of rhombohedral
graphite thin films”
15:45 - 16:00Dimitry Bocharov“Titanium Dioxide: Bridging Photocatalytic Processes
and Antibacterial Activity”
16:00 - 16:30Assembly Discussion + Closing Remarks
16:30Farewell Coffee