Prof. Dr. C. Heath Turner

Prof. Turner completed his Ph.D. in Chemical Engineering from NC State University. He spent several years in industry with Monsanto, Birmingham Steel, and Trinity Consultants. He joined The University of Alabama as an assistant professor in 2003, and he is now a Professor and the Department Head of Chemical and Biological Engineering, and Director of the UA Poly-SM Initiative. Over the past few years, he has been a visiting Faculty Fellow at NASA-Langley, the Naval Research Lab, and the Air Force Research Lab, Visiting Professor at Vanderbilt University, and an International Distinguished Professor at Shanghai University of Engineering Science. His current research is focused on developing kinetic Monte Carlo (KMC) simulation techniques for extending the time and length scales of atomistic simulation models for catalytic systems. This involves applications to catalysis, electrocatalysis, and tribochemical reactions.

Prof. Dr. Gregori Ujaque

Gregori Ujaque obtained his Ph.D. in Chemistry from the Universitat Autònoma de Barcelona (UAB) in 1999 on the field of computational homogeneous catalysis under the supervision of Profs. A. Lledós and F. Maseras. He then spent a couple of years at the University of California, Los Angeles (UCLA) with Prof. K.N. Houk, working on the rational design of catalytic antibodies and organic reactivity using computational chemistry. He returned to UAB contracted by the “Ramon y Cajal” program, obtaining a permanent position in 2007. His main interests are the application of computational methods to the understanding of catalysis, using mainly QM and QM/MM methods in combination with AIMD and QM/MM-MD methods. He enjoys working on catalytic processes such as C–C or C–N cross-coupling, and hydrogenation or hydroamination reactions, among others. Several metal catalysts have been the objectives of his studies, with gold occupying a prominent position, but focusing also on first row transition metals and main group elements. His interests have recently broadened to modeling Supramolecular Catalysis. He served as associated editor of “Anales de Química”, the journal of the Spanish Chemical Society. Nowadays he is the President of the Catalan Chemical Society (SCQ).

Dr. José R. B. Gomes

José R. B. Gomes is a Principal Researcher at the CICECO-Aveiro Institute of Materials, University of Aveiro, Portugal. He graduated in chemistry from the University of Porto (Portugal), from where he also received his Ph.D. in 2000 on the topic of computational heterogeneous catalysis under the supervision of José A. N. F. Gomes. He performed post-doctoral work in the groups of Francesc Illas and Manuel A. V. Ribeiro da Silva at the Universities of Barcelona (Spain) and Porto. He is the recipient of the Vicente de Seabra medal (2010) from the Portuguese Chemical Society (SPQ). His interests include computational studies of interactions and the reactions of molecules at interfaces, as well as of the structural and spectroscopic properties of molecular systems.

Dr. Konstantinos D. Vogiatzis

Konstantinos "Kostas" Vogiatzis graduated from the Hellenic-American Educational Foundation and completed his B.S. in chemistry at the University of Athens, in 2006. He obtained his MSc in Applied Molecular Spectroscopy from the University of Crete, in 2008, where he worked on theoretical studies of the interactions of CO₂ with nanomaterials in the research group of Prof. George Froudakis. He received his Ph.D. in 2012 from the Karlsruhe Institute of Technology, where he developed a highly accurate quantum chemical method under the supervision of Prof. Wim Klopper. After an eight-month post-doctoral appointment at the Institute of Nanotechnology at the Karlsruhe Institute of Technology, he moved in 2014 to the University of Minnesota (UMN), where he performed post-doctoral research in the group of Prof. Laura Gagliardi. His research at the UMN focused on the catalytic and sorption properties of metal–organic frameworks (MOFs), and on the development and application of strongly correlated methods. In 2016, Dr. Kostas Vogiatzis joined the University of Tennessee, Knoxville, as an assistant professor of theoretical and computational chemistry. His research group is currently developing new computational methods based on electronic structure theory and machine learning for the theoretical examination of reactivity.

Presentation

Time

Prof. Dr. Turner

Introduction

9:00 am (CST) | 4:00 pm (CET)

Prof. Dr. Ujaque

Binding and Rate Acceleration by a [M₄L₆ ]¹²⁻ Metal Organic Cage

9:05 am (CST) | 4:05 pm (CET)

Dr. Gomes

The Potential of MXenes for Catalysis from a Computational Point of View

9:25 am (CST) | 4:25 pm (CET)

Dr. Vogiatzis

Exploring Catalysis with Quantum Chemistry and Machine Learning

9:45 am (CST) | 4:45 pm (CET)

10:05 am (CST) | 5:05 pm (CET)