The principal effort of the Alexandrova research program is the design of new functional materials. One focus is on heterogeneous (electro)catalysis, especially the dynamics of interfaces in operando conditions. Here, a significant emphasis is on environmentally important problems such reactive […]
Matthias Bickelhaupt develops chemical theories and methods for rationally designing molecules, nano-structures, and materials as well as chemical processes toward these compounds, based on quantum mechanics and computer simulations. An essential part of these efforts is theory-driven experimentation, the application […]
Prof. Cárdenas is a Professor of Chemistry at the University of Chile, specializing in theoretical and computational chemistry. His research focuses on conceptual density functional theory (DFT), chemical reactivity descriptors, and the fundamental understanding of molecular interactions and reactivity. He […]
Dr. Irene Casademont Reig is a computational chemist whose research focuses on the electronic-structure characterization of complex molecular systems, with particular emphasis on ground- and excited-state aromaticity in porphyrinoid macrocycles. Her work also addresses problems in photochemistry and catalysis using […]
My career is centered on the understanding of electron density, and its interplay with the energy and properties of molecules and solids, both from calculations and X-Rays. Following this principle, I have developed three main axes of research (and several […]
David L. Cooper (University of Liverpool) is a theoretical chemist whose work focuses on modern valence-bond descriptions of electronic structure and chemical bonding, with particular emphasis on the spin-coupled generalized valence bond (SCGVB) approach as a highly visual yet accurate […]
Prof. Cina Foroutan-Nejad (Institute of Organic Chemistry, Polish Academy of Sciences) leads a theoretical chemistry group working at the interface of chemical bonding concepts, quantum-chemical topology, and functional molecular design. His research focuses on understanding and classifying bonding and reactivity […]
Dr. Miguel Gallegos is a researcher in Theoretical and Computational Chemistry. He earned his Bachelor’s degree in Chemistry (2018), a Master’s in Chemistry and Sustainable Development (2019), and a Master’s in Theoretical Chemistry and Computational Modeling (2021) from the University […]
Renana’s research interests lie in the field of computational physical organic chemistry, with particular emphasis on development of methods and tools for better understanding of the physical properties and reactivity of organic and organo-metallic compounds. The work in her group […]
Joakim Halldin Stenlid conducts research on the theme «Nanoscale insights, global impact». The Stenlid Lab develops computational tools to tackle fundamental questions in surface- and electrochemistry. Gained insight are used towards the design of materials for (electro)catalytic and energy storage […]