CRC 858 - Z01: Computational Chemistry (Theory and Modeling of Cooperativity in Chemical Systems)

Basic data for this project

Type of project: Subproject in DFG-joint project hosted at University of Münster

Duration at the University of Münster: 01/01/2018 - 31/12/2021 | 3rd Funding period

Description

Identification, analysis, and quantification of synergistic effects are the main topics of this project. In close collaboration with experiment, we investigate questions related to cooperativity in several branches of chemistry. This includes studies on interactions in catalysis and reactivity, magnetic couplings in crystalline organic radicals, the influence of metal surfaces on reacting compounds, and interactions in and among biomolecules, such as protein-protein or protein-membrane interactions. An integral part of this theory project is the development of the necessary methods and analysis tools for investigations of cooperativity in chemistry, e.g. methods based on fragmentation and partitioning.

Keywords: Allgemeine Chemie; Theoretische Chemie

DFG-Gepris-ID: https://gepris.dfg.de/gepris/projekt/159705709

Funding identifier: SFB 858/3, Z01 | DFG project number: 104405829

Funder / funding scheme:

DFG - Collaborative Research Centre (SFB)

Project management at the University of Münster

Doltsinis, Nikos	Professorship of solid state theory (Prof. Doltsinis)
Heuer, Andreas	Professorship of Theory of Complex Systems
Mück-Lichtenfeld, Christian	Professur für Theoretische Organische Chemie (Prof. Neugebauer)
Neugebauer, Johannes	Professur für Theoretische Organische Chemie (Prof. Neugebauer)

Applicants from the University of Münster

Doltsinis, Nikos	Professorship of solid state theory (Prof. Doltsinis)
Heuer, Andreas	Professorship of Theory of Complex Systems
Mück-Lichtenfeld, Christian	Professur für Theoretische Organische Chemie (Prof. Neugebauer)
Neugebauer, Johannes	Professur für Theoretische Organische Chemie (Prof. Neugebauer)

Projects of the previous funding period

CRC 858 Z01 - Computational Chemistry: Theory and Modelling of Cooperative Phenomena in Chemical Systems

Duration: 01/01/2010 - 31/12/2017 | 2nd Funding period

Funded by: DFG - Collaborative Research Centre

Type of project: Subproject in DFG-joint project hosted at University of Münster

Related main project

CRC 858: Synergetic Effects in Chemistry - From Additivity towards Cooperativity

Duration: 01/01/2018 - 31/12/2021 | 3rd Funding period

Funded by: DFG - Collaborative Research Centre

Type of project: Main DFG-project hosted at University of Münster

Publications of the University of Münster resulting from the project

Dynamic Structure and Stability of DNA Duplexes Bearing a Dinuclear Hg(II)-Mediated Base Pair

Bachmann J, Schönrath I, Müller J, Doltsinis NL (2020)

In: Molecules, 25. doi:10.3390/molecules25214942

Research article (journal) | Peer reviewed | Published