Division of Theoretical Chemistry

Theoretical Organic Chemistry and Biocatalysis

Matthias Bickelhaupt
Prof. Dr. F. Matthias Bickelhaupt, Head Division of Theoretical Chemistry
We develop fundamental 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 advanced computer simulations. An essential part of these efforts is the application of our theories and models in cooperation with experimental groups, that is, "theory-driven experimentation". 

The research program of this subgroup comprises four main directions that are intimately connected and reinforce each other:

  1. Structure and Chemical Bonding in Kohn-Sham Density Functional Theory (DFT) with topic such as hypervalence and aromaticity;
  2. Theoretical Biochemistry and multi-level QM/MM methods;
  3. Elementary Chemical Reactions;
  4. Fragment-oriented Design of Catalysts.

See also my list of publications.

At present, we attempt, among others, to make the step from understanding to rationally designing chemical reactions and catalysts in various areas of theoretical organic, inorganic and biological chemistry.

Contact Prof. Dr. Matthias Bickelhaupt

Quantum Chemistry and Multiscale Modeling

Lucas Visscher
Prof. Dr. Lucas Visscher
My group focuses on development and application of multiscale and multilevel methods for the description of complex molecular systems. We develop relativistic coupled cluster methods that, for small molecular systems, yield a precise description of electronic structure and molecular properties. This WFT description is incorporated in a subsystem DFT approach in which subsystems are optimized individually and treated as frozen in the embedding of the other subsystems. 

The motion of subsystems can be studied by adaptive molecular dynamics, in which the QM/MM partitioning of the systems is automatically adjusted during the simulation depending on the distance of subsystems from the active QM center. With this methodology, we tackle a variety of applications: Relativistic calculations serve to benchmark approximate electronic structure methods and to predict molecular properties that are determined by the wave function close to nuclei (NMR shieldings and nuclear spin-spin couplings, splittings due to nuclear quadrupole moments, lifting of degeneracies due to parity violation).

Contact Prof. Dr. Lucas Visscher

Density Functional Theory and Pair-Density Approaches

Paula Gori-Giori
Prof. Dr. Paola Gori-Giorgi
The focus of my current research is to extend the accuracy of electronic density functional theory (DFT) to systems in which electronic correlation plays a prominent role. 

In my group, we combine expertise from Chemistry, Physics and Mathematics to address the big challenge of describing electronic correlation in a genuine DFT formalism. In particular we focus on the exact treatment of the limit of infinite correlation in DFT, trying to exploit its mathematical properties in a Kohn-Sham framework.

Contact Prof. Dr. Paola Gori Giorgi

Supramolecular and Biological Quantum Chemistry

Célia Fonseca Guerra
Prof. Dr. Célia Fonseca Guerra
Weak chemical interactions are the driving force for self-assembly in biological and supramolecular systems. The research in my group focusses on understanding these weak chemical interactions with Kohn-Sham MO theory. Our analyses of cooperativity, π assistance, and substituent effects in Watson-Crick base pairs, DNA mismatches and quadruplexes have provided groundbreaking new insights in the nature of the hydrogen bond and supramolecular aggregation. Furthermore, my group is committed to understanding the role of metal ions in self-assembly processes. The development and the implementation of chemical analysis methods to understand the nature of hydrogen bonding and chemical bonding in general are also part of my research program.

Contact Prof. Dr. Célia Fonseca Guerra

Stationary and Time-Dependent One-Electron Orbital-Based Functional Theories

Oleg Gritsenko
Dr. Oleg Gritsenko
The subgroup develops novel stationary and time-dependent functional theories based on an efficient orbital approach. Among recently developed theories are time-dependent phase-including natural orbital functional theory (TDPINOFT) and time-dependent Dyson orbital theory (TDDOT). These and other theories operate via novel approximate orbital functionals developed in our subgroup, such as a family of extended Loewdin-Shull functionals (ELS) in density matrix functional theory (DMFT) and TDPINOFT as well as the Becke-Gritsenko-van Leeuwen-van Lenthe-Baerends-Vosko-Wilk-Nusair (B-GLLB-VWN) exchange-correlation potential in the Kohn-Sham (KS) approach of density functional theory (DFT). The subgroup also develops novel types of orbitals for the efficient description of excitations. 

Contact Dr. Oleg Gritsenko

One-Body Reduced Density Matrix Functional Theory

Klaas Giesbertz
Dr. Klaas J. H. Giesbertz
Dr. Giesbertz’ main research interest lies in one-body reduced density matrix (1RDM) functional theory. As 1RDM functional theory is intrinsically better equipped than density functional theory (DFT) to handle strong electron correlations, it provides a viable alternative to approximate DFT to alleviate many of its failures. Important examples are: dissociation of chemical bonds, charge transfer and double excitations, transition metal complexes, fractional quantum Hall, Mott insulators, etc. Further research interests are: DFT, strictly correlated electrons and non-equilibrium Green’s functions. 

Contact Dr. Klaas Giesbertz

Quantum Dots

Ivan Infante
Dr. Ivan Infante
The focus of this subgroup is on computational analysis and design of quantum dots and related photochemical structures and processes. 

Contact Dr. Ivan Infant

Theory-Driven Organic Synthesis

Dr. Trevor A. Hamlin
The Hamlin research group leverages state-of-the-art computational methods and artificial intelligence to provide unparalleled physical insight into organic, inorganic, and biochemical reactions. We are strategically located at the node between theoretical chemistry, organic chemistry, and computer science. The overarching goal of the group is to realize the concept of “theory-driven experimentation”, whereby synthetic experiments are ultimately guided by quantum mechanical calculations. Our novel quantum chemical insights are leveraged to formulate elegantly simple models that can be used to not only understand, but also rationally design more efficient and tailored chemical processes.

Visit the Hamlin Group website for additional information.