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PPP Indien DST 2017, Projektbezogener Personenaustausch

Rademann, Klaus, Prof. (Physical and Theoretical Chemistry III)

Duration of Project: 01/2017 - 12/2018

Energy demands in our world are constantly increasing and are going to continue rising in the foreseeable future. At the same time a large amount of energy is lost in form of waste heat. Therefore, the objectives of our project revolve around finding ...

CRC 1109/1: Hydration and Hydrolysis in Dealumination and Desilication of Zeolite Frameworks (SP D04)

Sauer, Joachim, Prof. Dr. rer. nat. Dr. h.c. (Theoretical Chemistry / Quantum Chemistry)

Duration of Project: 04/2014 - 12/2017

In spite of a large and increasing number of experimental and computational studies, atomistic understanding of the hydrothermal synthesis of zeolites has not yet been achieved. Previous work has shown that a divide-and-conquer strategy may be very h ...

CRC 1109/1: Interaction of Water With Metal Oxide Surfaces – Computational Studies on Thin Film Models (SP C02)

Voloshina, Elena, Dr. (Theoretical Chemistry / Quantum Chemistry)

Duration of Project: 04/2014 - 12/2017

The nature of reactivity of metal oxides towards water and corresponding adsorption phenomena on their surfaces will be studied using computational methods. The studies will be performed in close collaboration with experimental partners. The aim is t ...

DFG: Ab Initio Free Energy Calculations with Chemical Accuracy for Molecule-Surface Interactions

Sauer, Joachim, Prof. Dr. rer. nat. Dr. h.c. (Theoretical Chemistry / Quantum Chemistry)

Duration of Project: 12/2015 - 12/2021

Atomistic understanding of heterogeneous catalysis as well as of storage and separation of energy-relevant gases in nanoporous materilas requires mechanical ab initio prediction of free energies for large periodic systems with chemical accuracy (4 kJ ...

DFG Research Grant: Approaching Chemical Accuracy in the Electronic Structure Theory of Solids: Linearly-Scaling Periodic Local Coupled Cluster Method in Combination with Explicitly Correlated Møller-Plesset Perturbation Theory

Usvyat, Denis, PD Dr. (Theoretical Chemistry)

Duration of Project: 07/2017 - 10/2021

Quantum chemical hierarchy of electronic structure methods allows for systematic improvement of the accuracy of the calculations. This feature, which is lacking in DFT, makes the wave-function approach very powerful for first-principle predictions. I ...

DFG Research Grant: Computing Molecular Properties with Controlled Precision Using Multi-Resolution Analysis

Bischoff, Florian, Dr. (Theoretical Chemistry)

Duration of Project: 03/2014 - 01/2020

The project aims at the accurate description of molecular properties using novel wavelet bases for the wave function. Multi-resolution analysis (MRA) algorithms will be developed that provide a high-quality numerical representation of the correlated ...

DFG Research Grant: Fundamentals of Molecular Electrical Doping of Organic Semiconductors (FoMEDOS)

Koch, Norbert, Prof. Dr. techn. (Structure, Dynamics and electronic Properties of Molecular Systems)

Duration of Project: 03/2016 - 10/2019

Today's information society depends on our ability to controllably dope inorganic semiconductors, such as silicon, thereby tuning their electrical properties to application-specific demands. For opto-electronic devices, however, organic semiconductor ...

Local Coupled Cluster response for open-shell systems

Schütz, Martin, Prof. Dr. (Theoretical Chemistry)

Duration of Project: 02/2018 - 01/2021

The calculation of properties of electronically excited states of large molecules is of great importance for many applications in physics, chemistry, and biology. In the previous project we successfully implemented analytical nuclear energy gradients ...