Joana is a computational chemist focused on studying solid-state materials, particulary stability and thermal propeties of inorganic compounds employing Density Functional Theory.
- Jan 2022 - Present : PhD Student of “Computational Materials Design Group” at the Federal Institute for Materials Research and Testing (supervision of Prof. Dr. Janine George)
- Apr 2019-Sep 2021: MSc in Applied Chemistry, “Thermodynamics and defects of folded graphene” at Universidad Técnica Particular de Loja (supervision of Dr. Jorge Ontaneda with colaboration of Dr. Ricardo Grau-Crespo group)
- Sep 2007–Dec 2013: BSc. Chemical Engineering, “Catalytic dissociation of NaNO3 on irregular surfaces of Cu, Pd, and Rh: DFT study” at Universidad Técnica Particular de Loja (supervision of Dr. Silvia González Pérez)
- Cadmen, N.; Bustamante, J.; Rivera, R.; Torres, F.; Ontaneda, J. Dopamine Adsorption on Rutile TiO2(110): Geometry, Thermodynamics, and Core-Level Shifts from First Principles. ACS Omega. 2022, 7(5): 4185-4193 DOI:10.1021/acsomega.1c05784
- Posligua, V.; Bustamante, J.; Zambrano, C.H.; Harris, P.J.F.; Grau-Crespo, R. The closed-edge structure of graphite and the effect of electrostatic charging.RSC Adv. 2020, 10, 7994–8001. DOI:10.1039/C9RA09913A
- González, S.; Toledo, J.; Bustamante, J. Fisicoquímica: un nuevo enfoque por competencias. In; Patria, Ed.; Editorial Patria, 2019 ISBN 9786075501758
Aistė works on ab-initio and experimental investigations to analyse negative thermal expansion properties in materials.
Relationships between materials crystallographic structure and its properties.
- March 2021 - Present: PhD Student at the Federal Institute for Materials Research and Testing, Berlin, Germany (tutelage of Dr.-Ing. Björn Mieller, Prof. Dr. Janine George, Dr. Tomasz Stawski)
- 2019 – 2021: Master in ‘Materials Science Exploring Large Scale Facilities’ at the University of Montpellier, France and University of Torino, Italy.
- 2014 – 2018: Bachelor in ‘Chemistry of Nanomaterials’ at the Vilnius University, Lithuania.
- Subject Pedagogy adjacent studies at the Faculty of Philosophy, Vilnius University, Lithuania (graduated 2018-01-26).
- February 2021 - July 2021:: Master Thesis in Laboratory of Metallurgy University of Turin, Italy
- Design of porous metallic surfaces for antibacterial properties by anodization, zinc electrodeposition, and dealloying of titanium based metallic glasses
- April 2020 - July 2020: Internship at Nanostructures of Functional Oxides research group in the Zernike Institute for Advanced Materials, University of Groningen, Netherlands.
- Single crystal structure determination with ApexIII program.
- March 2019 - June 2019: Molecular Crystal Engineering Group, Department of Chemistry, University of Bologna, Italy.
- Preparation and characterization of proflavine; synthesis, analysis of co-crystals implementing CuCl/ CuCl2 / AgNO3.
- November 2018 - January 2019: Bioinorganic Chemistry and Drug Development (BIOIN), University of Lisbon, Portugal.
- Synthesis and analysis of vanadium (IV) and (V) complexes.
- February 2017 - June 2018: Sol-Gel research group, Center for Physical Sciences and Technology (NFTMC), Vilnius University, Lithuania.
- Sol gel , solid state synthesis and structural characterization, optical properties of cerium doped strontium aluminates and cordierite.
- February 2017 - June 2018: Solid state research group, Universitat Jaume I, Castellón de la plana, Spain.
- Sol – gel synthesis of ceramic materials and characterization of structure formation.
- New thiosemicarbazide and dithiocarbazate based oxidovanadium(iv) and dioxidovanadium(v) complexes. Reactivity and catalytic potential DOI: 10.1039/c9nj01486a
- Co-crystallization of antibacterials with inorganic salts: paving the way to activity enhancement DOI: 10.1039/c9nj01486a
- Email : email@example.com
Aakash works on high-throughput bonding analysis to identify new descriptors for materials properties based on bonding indicators.
Applying material simulations and uncovering relationships between material properties and its descriptors by employing machine learning.
- Oct 2021 - Present: PhD Student of “Computational Materials Design Group” at the Federal Institute for Materials Research and Testing (tutelage of Prof. Dr. Janine George)
- Nov 2020 - Sept 2021: Student research asistant - AI toolkit developer at Fritz Haber Institute of the Max Planck Society (group of Dr. Luca M. Ghiringhelli)
- Mar 2021 - Aug 2021: Master Thesis at Fritz Haber Institute of the Max Planck Society (BIG-DATA ANALYTICS FOR MATERIALS SCIENCE RESEARCH GROUP)
- Jul 2020 - Dec 2020: Voluntary Intern – Soft matter simulations at RWTH Aachen University (Computational Biology research group)
- Oct 2019 - March 2020: Student research asistant – Solid state simulations (group of Prof. Dr. Thomas Kühne, Universität Paderborn
- Oct 2018 - Sept 2021: Master of Science in Materials Science, Universität Paderborn
- Aug 2011 - Jul 2015: B.E in Automobile Engineering, University of Mumbai
- A. A. Naik, C. Ertural, N. Dhamrait, P. Benner, J. George, Sci. Data 2023, 10, 610.
- M. Arnold, J. Katzmann, A. Naik, A. Görne, T. Härtling, J. George, C. Schuster, Journal of Materials Chemistry C 2022
- J. George, G. Petretto, A. Naik, M. Esters, A. Jackson, R. Nelson, R. Dronskowski, G. Rignanese, G. Hautier, ChemPlusChem 2022
- S. Sahoo, I. Teixeira, A. Naik, J. Heske, D. Cruz, M. Antonietti, A. Savateev, T. Kühne, The Journal of Physical Chemistry C 2021, 125, 13749-13758.
Dr. Christina Ertural
Christina works on the quantum-chemical aided determination of the electronic structure of functional solid-state materials. The focus lies on the application of different chemical bonding indicators as well as employing machine learning and automation techniques.
Relationship between macroscopic materials’ properties and atomistic behaviour.
- Sep 2022 - Present: “Computational Materials Design Group” at the Federal Institute for Materials Research and Testing (tutelage of Prof. Dr. Janine George)
- Dec 2017 - Jul 2022: PhD Student and LOBSTER developer of “Chair of Solid-State and Quantum Chemistry” at RWTH Aachen University (group of Prof. Dr. Richard Dronskowski). Thesis (in German) available here.
- Oct 2011 - Nov 2017: B. Sc. and M. Sc. in Chemistry at RWTH Aachen University.
- A. A. Naik, C. Ertural, N. Dhamrait, P. Benner, J. George, Sci. Data 2023, 10, 610.
- A. J. Corkett, Z. Chen, C. Ertural, A. Slabon, R. Dronskowski; Inorg. Chem., 2022
- R. Nelson, C. Ertural, P. C. Müller, R. Dronskowski; Comprehensive Inorganic Chemistry III, 2022
- M. F. Hoedl, C. Ertural, R. Merkle, R. Dronskowski, J. Maier; J. Phys. Chem. C. 2022.
- C. Ertural, R. P. Stoffel, P. C. Müller, C. A. Vogt, R. Dronskowski; Chem. Mater. 2022.
- J. Hempelmann, P. C. Müller, C. Ertural, R. Dronskowski; Angew. Chem. 2022.
- P. C. Müller, C. Ertural, J. Hempelmann, R. Dronskowski; J. Phys. Chem. 2021.
- R. Nelson, C. Ertural, J. George, V. L. Deringer, G. Hautier, R. Dronskowski; J. Comp. Chem. 2020.
- X.-P. Wang, X.-B. Li, N.-K. Chen, J. Bang, R. Nelson, C. Ertural, R. Dronskowski, H.-B. Sun, S. Zhang; npj Comput. Mater. 2020.
- X. Sun, X. Li, J. Yang, J. Xi, R. Nelson, C. Ertural, R. Dronskowski, W. Liu, G. J. Snyder, D. J. Singh, W. Zhang; J. Comp. Chem. 2019.
- C. Ertural, S. Steinberg, R. Dronskowski; RSC Adv. 2019.
- W. L. Li, C. Ertural, D. Bogdanovski, J. Li, R. Dronskowski; Inorg. Chem. 2018.
- Angewandte Chemie
- npj Computational Materials
- Physical Chemistry Chemical Physics (PCCP)
- Journal of Materials Chemistry A
- Inorganic Chemistry Frontiers
- Materials Horizons
Nidal is a chemist who is working on the investigation of descriptors to predict thermoelectric materials.
- April 2022 - Present: M.Sc. student of Chemistry at the Technical University of Berlin (TU Berlin), Germany.
- October 2018 – March 2022: B.Sc. in Chemistry ‘Quantum chemical bonding analysis to understand and discover thermoelectric materials’ at the Technical University of Berlin (supervision of Prof. Dr. Franziska Hess with collaboration of Prof. Dr. Janine George)
- August 2011 – July 2013: Vocational training as a chemical biological technical assistant at Lette-Verein, Berlin, Germany.
- July 2022 - Present:: Student Researcher at Federal Institute for Materials Research and Testing, Berlin, Germany (group of Prof. Dr. Janine George)
- Machine Learning tools on identifying descriptors to predict thermoelectric materials.
- January 2019 - January 2020: Technical assistant at German Federak Institute for Risk Assessment (group of PD Dr. Klaus Abraham and Prof. Dr. Cornelia Weikert)
- Research and labratory work for biological matrices in terms of oxidative stress.
- Decembre 2013 - September 2017: Chemical technical assistant at EUROFINS SOFIA GmbH, Berlin, Germany.
- Preparation and determination of contaminants in food with GC-MS, GC-MSMS and GC-FPD.