Lukáš Grajciar received his MSc and PhD degrees in chemistry from the Charles University in Prague in 2009 and 2013, respectively, developing and applying dispersion-corrected DFT methods for adsorption in zeolites and metal-organic frameworks. At his postdoctoral position at Jena University in Germany (2013-2016), he become involved in development of high-performance algorithms for ab initio treatment of large molecules and periodic system within the TURBOMOLE program, including implementation of a new tool for global structure optimization of clusters in confinement. Since 2017, he is a researcher at the Charles University in Prague, investigating reactivity of zeolites using biased ab-initio molecular dynamics.
Lukáš Grajciar is an author of 19 publications in international impacted journals with h-index 14.
Highlights of research:
Reactivity of zeolites using biased ab-initio molecular dynamics
Development, testing and application of high-performance algorithms for ab initio treatment of large molecules and periodic systems
Christopher Heard completed his B.A. and M.Sci. (2010) at the University of Cambridge, followed by PhD studies under Prof. Roy Johnston at the University of Birmingham (2014). There he developed and employed computational global optimisation tools for the determination of structures and electronic properties of free and oxide-supported metal clusters.
This was followed up with a postdoctoral position at Chalmers University in Sweden, which involved the modelling of heterogeneous catalysis at metal and metal oxide interfaces, with atomistic ab- initio and microkinetic modelling techniques.
As part of the CUCAM project at Charles University in Prague, his current research interests involve the stability and reactivity of zeolitic and layered oxide materials with ab-initio thermodynamic methods under realistic conditions, and the investigation of metal cluster encapsulation within nanoporous materials.
Investigating the role of explicit water in the partial hydrolysis of Al, Ge and Si-only zeolites. Further research ongoing to isolate temperature and pH effects.
Determination of the effect of encapsulation on the structure, stability and sintering propensity of sub-nanometre metallic clusters (Au and Pt) inside model zeolites (LTA and CHA).
Federico Brivio graduate in Material Science at the Universita’ di Milano Bicocca. He worked on his thesis at the Institut de Química Teòrica i Computacional (IQTC) at Universitat de Barcelona (ES) within the Erasmus project.
After a brief experience as a teacher, he completed his PhD at the University of Bath (UK) with prof. Aron Walsh.
His spent one year at the University of Cambridge before joining the research group of Prof. Petr Nachtigall in Charles University.
His research revolves around different applications of the Density Functional Theory and, more in general, computational methods to calculate materials properties ab-initio. He worked on both molecular and crystalline systems, joining his expertises in the approach of complex systems such as hybrid perovskites and zeolites.
Highlights of research:
Design and characterization of new materials
Vibrational, thermodynamic and optical properties of materials.
Pengbo Lyu obtained his BA in Chemistry at Shaanxi Normal University and MA in physical chemistry at Harbin Institute of Technology, China. He is currently a fourth year PhD student in the Department of Physical and Macromolecular Chemistry, Charles University. His doctoral research investigates the adsorption and catalytic properties of novel materials. His research interests involve the structures and applications of two dimensional materials, the adsorption and catalysis over these novel materials as well as zeolites.
Highlights of research:
Heterogeneous catalytic mechanism studies.
Structures and applications of two dimensional materials.
Mengting Jin is a PhD student at Charles University. She received Master degree at Xiangtan University in 2015 and she spent 7 months at school of materials science and engineering of Nanyang Technological University as an exchange student in 2014-2015. She worked as research assistant at Chengdu Science and Technology Development Center of CAEP in 2015-2017.
Her research interests involve theoretical investigation structural, magnetic, optical, electronic properties and reaction mechanism of novel 3D and 2D materials.
Song Lu received his Master degree in Material Science and Engineering from China Jiliang University at the end of March 2018. Now, he is currently a PhD candidate under the supervision of Prof. Petr Nachtigall at Charles University in Prague. His research focuses on solid state NMR spectroscopy of the novel catalysts both in experiments and simulation.
Dianwei Hou obtained his MS in Physical Electronics from Xinjiang Technical Institute of Physics & Chemistry in 2017, after which he moved to Prague in September 2017 to begin his PhD study. As a master student, his project involved using global minimum search methods to predict infrared nonlinear optical materials. His PhD program focuses on the computational study of nanoparticles confined inside a host matrix, such as zeolites and metal-organic frameworks. In order to determine their structure, state of art structure prediction codes are used and developed. Based on electronic structure calculations, the adsorption site, migration pathways and catalytic properties of metal particle doped zeolites will be investigated.
Highlights of research：
Using global minimum search methods, such as basin hopping, minima hopping and genetic algorithms, to identify promising structures, migration pathways and sintering mechanisms of clusters in zeolites.
Using computational methods to investigate catalytic properties of clusters in encapsulated environments.
Mingxiu Liu received her M.Sc at the Yantai University in China in June 2017. She published 8 publications in international impacted journals during her Master’s study.
Mingxiu Liu began her PhD study at Physical Chemistry at Faculty of Science, Charles University in Prague since September 2017.
She focuses on both three-dimensional (3D) nanoparticles and two-dimensional (2D) layered catalysts, including catalyzed reaction mechanism on zeolites, hydrogen evolution reaction on 2D MAXenes and catalysis over other 2D materials.
Highlights of research: (two short sentences about what you are doing)
THP reaction mechanism on MOR and MFI zeolites.
Hydrogen evolution reaction on 2D V4/3ZR2/3CO2 MAXenes.
Shuo Li received the Master Degree at Henan Normal University, China, in 2017. He has joined the group of Prof. Petr Nachtigall in August 2017.
He got a PhD position of Department of Physical and Macromolecular Chemistry at Faculty of Science, Charles University, in 2017. His supervisor is Dr. Lukáš Grajciar and his advisor is Prof. Petr Nachtigall.
His research interests involve theoretical investigation of the low dimensional materials for electronics and spintronics (transition metal carbide and nitride, MXenes, transition metal dichalcogenides), electronic, magnetic and transport properties of novel materials and nanomaterials for catalysis of HER.
Shuo Li is an author of more than 10 publications in international impacted journals (ResearcherID is: C-2972-2018, sum of the times cited 113, H-index 7).
Highlights of research:
Theoretical investigation of the low materials for electronics and spintronics.
Surface and interface catalysis with HER catalysts.