Prof. Dr. Richard Dronskowski

Chair of Solid-state and Quantum Chemistry


Aachen

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Chair of Solid-State and Quantum Chemistry


Welcome to the Chair of Solid-State and Quantum Chemistry at RWTH Aachen University, Europe's largest Technical University dating back to the year 1870. The following pages are intended to offer you a short overview of our research and teaching activities in the fields of solid-state and quantum chemistry. If you are interested in these exciting chemical disciplines, you have come to the right place. Stay with us! Don't go away!



HOT: Prediction of Ortho-Nitrido Carbonates T2CN4


We have chemically designed novel nitrogen-based materials using first-principles structural searches, and we predict the first hydrogen-free guanidinates of V, Nb, and Ta as well as ortho-nitrido carbonates of Ti, Zr, and Hf. They are mechanically stable at normal pressure, in equilibrium with nitride carbodiimides and nitride guanidinates. We also suggest favorable exothermic reactions as useful signposts for eventual synthesis. While chemical-bonding analysis reveals the novel ortho-nitrido carbonate anion to be more covalent compared to carbodiimide and guanidinate, there is physicochemical potential in terms of photoelectrochemical water splitting and nonlinear optics.


DOI:10.1002/anie.202011196


HOT: Crystal Orbital Bond Index (COBI)


The crystal orbital bond index (COBI) is a new and intuitive method for quantifying covalent bonding in solid-state materials. COBI is based on the bond index by Wiberg and Mayer and extends their ideas to the case of crystalline matter. COBI's qualitative interpretation resembles the well-established COOP and COHP methods but should be more familiar since it directly relates to the classical bond order. Also, COBI allows for examining multicenter interactions. In addition, we refer to the Ewald sum for electrostatic lattice potentials, thereby enabling the calculation of electrostatic lattice energies as well as site potentials from quantum-mechanical charges as directly derived from the wave function.


DOI:10.1021/acs.jpcc.1c00718

Solid-State Chemistry



Here's the message: We honestly believe that solid-state chemistry is one of the most exciting chemical disciplines. This fundamental brand of the chemical sciences brings us into contact with a large part of the "real world" surrounding us, and a creative solid-state chemist is in true command of the entire periodic table when he or she decides to make new compounds with often unforeseeable but exciting physical properties. Solid-state chemistry is truly interdisciplinary and borders with solid-state physics, crystallography, quantum theory, metal science, and inorganic chemistry, to name but a few; also, it is one of the rock-solid platforms on which the increasingly popular fields of nanoscience and nanomaterials may be built.
Some of the breathtaking technological advances of the 20th, and also the early 21st century, would have been totally impossible without the fundamental research originating within solid-state chemistry, for example cleverly designed insulators such as dielectric ceramics for data transmission, novel ionic conductors for energy storage in hand-held electrical devices, magnetic intermetallics and oxides for data storage applications, advanced nitrides for electro-optical and diverse mechanical purposes, and also superconductors for energy transport and communication applications. In addition, there is also curiosity-driven research in solid-state chemistry, touching upon chemical systems you probably have never heard of. Interested? Read more about our research to become addicted...



Teaching


Welcome: TeachingNo research today? The teaching section is intended to inform chemistry (and other) students about the various chemistry courses offered by this chair at the Institute of Inorganic Chemistry.



Computational Chemistry



Computational chemistry is an ingenious, non-experimental way to solve chemical problems by means of sheer computation on the basis of hard-core numerical methods (which are typically quantum-chemical in nature), and this approach has become an increasingly important part of the chemical sciences. Our group specializes in the quantum chemistry of solids (well, that's not too surprising) and we surely know how to solve Schrödinger's equation for periodic systems. In fact, there has been huge progress in properly describing the whole universe of solid-state materials (insulators, semiconductors, metals, and intermetallic compounds) by electronic-structure theory; in addition, predictive conclusions are now in our own hands.
While the numerical methods of ours include very different quantum-chemical tools, their varying levels of accuracy and speed are due to differences in the atomic potentials and the choice of the basis sets involved. The latter may either be totally delocalized (plane waves) or localized (atomic-like), adapted to the valence electrons only (pseudopotentials) or to all the electrons. In order to understand structures and compositions, the results of electronic-structure theory are investigated in terms of further quantum-chemical bonding analyses. There are also cases where one would like to know more about the dynamical behavior of the various atoms, and then the time evolution of their spatial coordinates (that is, their "trajectories") must be calculated as a function of the macroscopic temperature, for example by molecular-dynamics approaches. Go to our research section to learn more about theory and computation. It's fun!



Location


Welcome: Location Although the history of Aachen reaches back to Roman times about 2,000 (and more) years ago, RWTH Aachen University is relatively young for European (not American) standards since it was founded at the end of the 19th century, at the peak of the industrial revolution. Today, RWTH Aachen University is Europe's largest technical university with very famous engineering schools, and its national as well as international reputation also goes back, in part, to its chemistry division. Find out more about our location and our laboratories. If you come from outer space, you may prefer to have a look at our institute from the sky using Google Earth (see top of page).


SSC - RWTH Aachen :: http://www.ssc.rwth-aachen.de/