Research Group Members

• Prof. Dr. Adem Tekin (Research Group Leader)
• Mehmet Çankaya
• Cem Oran
• Denizhan Tutar
• Hatice Feraye Canbaz
• Hasan Bilal Özcü
• Canset Ünlü
• Ahmet Batuhan Bilgin

Research Areas

Our group conducts research in four main areas: “Global Optimization,” “Crystal Structure Prediction,” “Energy and Environmental Sciences,” and “Theoretical Chemistry.” Under the Global Optimization topic, we develop heuristic techniques (such as genetic algorithms) and machine learning (ML)-supported methods and apply them to interesting problems in physics and chemistry. Crystal Structure Prediction is one of these problems, and we integrate modern AI/ML methods such as PNCSP [https://doi.org/10.1021/acs.jctc.6c00044] into our research in this area, in addition to our developed CrystAl Structure Prediction via Simulated Annealing (CASPESA) method. These methods have been successfully applied to elucidate the structures of many energy materials such as metal borohydrides and metal amines. Our group also conducts periodic DFT and AI-supported “Computational Material Design” research. The main materials of interest include those capable of hydrogen storage, CO2 capture, and heterogeneous catalysts. In the field of theoretical chemistry, we focus on calculating intermolecular interactions using high-accuracy ab-initio and ML-based potentials. These calculations help us develop force fields for biologically significant systems such as DNA. Additionally, we aim to address problems such as drug delivery through computational modeling and molecular dynamics simulations.

Projects

• TUBITAK 114Z529 Project Leader: Development of Force Fields for Nucleic Acid Bases
• TUBITAK 213M523 Project Leader: Determination of the Fundamental Characteristics and Thermal Stability of Hydrogenated Graphene Layers and Carbon Nanotube Systems for Hydrogen Storage in Fuel Cell-Powered Ecological Vehicles
• TUBITAK 115S801 Researcher: Production and Investigation of PLGA-MMT Nanocomposite for Targeted Cancer Therapy Using Molecular Dynamics Simulation
• ITU BAP 38312 Project Leader: Reversible and High-Density Hydrogen Storage in Metal Amine Salts
• INTERNATIONAL CENTRE FOR DIFFRACTION DATA (ICDD): Computational Design of Binary Compounds (2026 – 2029), Project leader.
• TUBITAK: Prediction of Suitable MOFs with High-Performance Computations for Post-Combustion CO2 Capture (2026 – 2029), Advisor.
• TUBITAK 110T805 (Leader): Intermolecular Interactions in DNA Bases
• TUBITAK 112T988 (Leader): Design of Amino Metal Borohydrides Using Density Functional Theory
• HORIZON 2020 (Cofund ERA-NET action): Development of Efficient, Stable, and Pb-Free Perovskite Solar Modules (2020 – 2023), Project leader.
• Material Phases Data System (MPDS): Equimolar Binary Compounds: A First Principles Database (2020 – 2023), Project leader.
• TUBITAK: Computational Design of New Hydrogen-Storing Tri-Metallic Borohydrides (2020 – 2022), Project leader.
• TUBITAK: Computational Screening of Organic-Inorganic Hybrid Perovskites (2020 – 2023), Project leader.
• TUBITAK: Computational Screening and Synthesis of Catalysts for Oxygen Reduction Reaction (2018 – 2021), Project leader.
• TUBITAK: Production and Investigation of PLGA-MMT Nanocomposite for Targeted Cancer Therapy Using Molecular Dynamics Simulation (2015 – 2016), Researcher/Specialist.
• ITU-BAP: Reversible and High-Density Hydrogen Storage in Metal Amine Salts (2014-2016), Project leader.
• TUBITAK: Development of Force Fields for Nucleic Acid Bases (2014 – 2017), Project leader.
• TUBITAK-RFBR: Determination of the Basic Characteristics and Revealing the Atomic Mechanisms of the Thermal Stability of Different Hydrogenated Graphene-Layers-Based Nanostructures and Carbon Nanotubes, Relevance to the Problem of the Hydrogen On-Board Storage in Fuel-Cell-Powered Ecological Vehicles (2014 – 2016), Researcher/Specialist.
• TUBITAK: Design of Amino Metal Borohydrides Using Density Functional Theory (2013 – 2015), Project leader.
• Nickel borides nanoparticles: Structure and property investigation, together with Dr. Riccarda Caputo (ETH Zurich), Dr. Karima Benyahia (SINTEF materials and chemistry, Norway) and ETSF (European Theoretical Spectroscopy Facility).
• TUBITAK: Intermolecular Interactions in DNA Bases (2011 – 2013), Project leader.
• FP6 Marie Curie Hydrogen RTN: Diffusion pathways of ammonia in metal ammines, Experienced researcher.
• Deutsche Forschungsgemeinschaft (DFG): Understanding the Aggregation of Small Molecules Using Precise Methods – Interplay between Experiment and Theory, Forschergruppe 618, Researcher.
• Deutsche Forschungsgemeinschaft (DFG): Global geometry optimization of small silicon clusters, Researcher.