Day 1 (February 14)
13:30-13:40: Meeting start & welcome
13:40-14:10: (Opening talk) Machine‐Learning‐Assisted Determination of the Global Zero‐Temperature Phase Diagram of Materials, Miguel Marques, Ruhr University Bochum, Germany
14:20-14:35: (CT) High throughput first-principle prediction of tribological properties of solid-solid interfaces using VASP, Margherita Marsili, Universita' di Bologna, Italy
14:40-14:55: (CT) MPS3 and MPS4 The interplay between structure and magnetic ordering, Beatriz Guedes, Helmholtz-Zentrum Dresden-Rossendorf, Germany
15:00-15:20 Coffee Break
15:20-15:45: (Invited talk) Automated workflows for materials discovery, Alexander Ganose, Imperial College of London, UK
15:50-16:05: (CT) 2D Transition Metal Dichalcogenides based bilayer heterojunctions for efficient solar cells, Khushboo Dange, Indian Institute of Technology Bombay, India
16:10-16:25: (CT) Insights from first principles calculations into low lattice thermal conductivity materials for thermal energy applications, Rakesh Chand, RGUKT Basar & NIT Warangal, India
16:30-16:45: (CT) Halogen modification of SACs for CO2 Reduction Reaction, Renna Shakir, Rajiv Gandhi Institute of Petroleum Technology, India
16:50-17:15: (Invited talk) Modelling the Infrared and Raman Fingerprint of Phosphate Adsorption on Ceria Surfaces, Marco Molinari, University of Huddersfield, UK
17:30 End of day one
Day 2 (February 15)
13:00-13:05: Welcome
13:05-13:30: (Invited talk) VASP-based simulation of scanning tunneling microscopy, Krisztián Palotás, HUN-REN Wigner Research Centre for Physics, Hungary
13:35-13:50: (CT) A theoretical method for angle-resolved photoemission of two-dimensional systems based on repeated-slab projector-augmented wave functions, Misa Nozaki, Chiba University, Japan
13:55-14:10: (CT) Topological phase transition in isostructural SnPbSe2: A first-principle study, Ramesh Kumar, Delhi Technological University, India
14:15-14:30: (CT) 2D BN-Biphenylene: Structure Stability and Properties Tunability with DFT Perspective, Mukesh Singh, Indian Institute of Technology Bombay, India
14:35-14:50 Coffee Break
14:50-15:50 Posters presentations
14:50-14:55: Study of Magnetic and Magnetocaloric Properties of Gd3In Material, Khaoula Asame, Mohammed V University, Marrocos
14:55-15:00: Predicting Novel 2D AsBiX3 (X = S, Se, and Te) Auxetic Monolayers with Favorable Optical and Photocatalytic Water-Splitting Properties, Noures Kedidi, University of Monastir, Tunisia
15:00-15:05: Synthesis, photocatalytic activity and electric dipole formation in bismuth oxychloride BixOyClz: Experiment and Theory, Lawal Mohammed, Ahmadu Bello University, Nigeria
15:05-15:10: Design of spin-orbital-textures in ferromagnetic/topological insulator interfaces, Augusto Araújo, CNPEM, Brazil
15:10-15:15: Influence of Transition metal elements on Phase Stabilities, electronic and Elastic Properties of the MnV alloys: Ab initio calculations, Abdessamd Sekkal, ENSTA, Algeria
15:15-15:20: Effect of lattice dynamics on thermoelectric performance of Li-based transition metal nitrides, Sangeeta Dhull, Delhi Technological University, India
15:20-15:25: Fine-Tuning of Thermoelectric figure of merit: The Role of Carrier Concentration in HfO2, Rajesh Kumar, Delhi Technological University, India
15:25-15:30: Li/Na battery anode materials: A First-Principles Study of YB MBene using Density Functional Theory (DFT), Pooja Rani, Guru Jambheswar University of Science and Technology, India
15:30-15:35: Utilizing tunable hydrogen interstitials in two-dimensional n-type pyrite, a highly selective catalyst for CO2 reduction, Ghada Khedr, Egyptian petroleum research institute, Egypt
15:35-15:50: Discussion
15:50-16:05: (CT) Tuning adhesion of C/Cu interfaces through chemical modifications and surface reconstruction, Elisa Damiani, Universita' di Bologna, Italy
16:10-16:25: (CT) First principles assessment of prospective tunnel barriers at semiconductor/superconductor interfaces, Malcolm Jardine, Carnegie Mellon University, USA
16:30-16:55: (Invited talk) Calculation of Nonradiative Transition Rates at Defects in Semiconductors and Insulators, Mark Turiansky, University of California, Santa Barbara, USA
17:10 Farewell and end of the meeting
