Constructor University
School of Science
Profesur für Computational Materials Science
Address
Campus Ring 1
28759 Bremen
Deutschland
GERiT
This institution in GERiT
28759 Bremen
Projects
Priority Programmes
Completed projects
Atomic Structure, electronic, optical and electrical properties of freestanding, passivated, and functionalized semiconductor nanowires
(Applicant
Frauenheim, Thomas
)
Atomistische Untersuchungen zu Stabilität und Eigenschaften von Defekten in Galliumnitrid sowie zur Optimierung von kubischen Gruppe III-Nitrid-Übergittern für optoelektronische Bauelemente
(Applicant
Frauenheim, Thomas
)
BITT - Bremen Initiative on Time-dependent Transport: Atomistic approaches towards photo-induced quantum transport dynamics across single molecules
(Applicants
Frauenheim, Thomas
;
Niehaus, Thomas
)
Coordination action in the Priority Program 1243
(Applicant
Frauenheim, Thomas
)
Entwicklung von Multiskalenmethoden für die Simulation von Polymer/Flüssig-Feststoff-Hybridgrenzflächen
(Applicant
Frauenheim, Thomas
)
Molekulares Design von Nanohybridmembranen für Brennstoffzell-Anwendungen
(Applicants
Frauenheim, Thomas
;
Wark, Michael
)
SPP 1243: Quantum Transport at the Molecular Scale
(Spokesperson
Frauenheim, Thomas
)
Struktur und Eigenschaften von Siliziumclustern, Si-basierten Nanostrukturen und funktionalisierten SiO-Systemen
(Applicant
Frauenheim, Thomas
)
Theorie der Strukturbildung und Struktur-Eigenschafts-Korrelationen von amorphen Si-B-C-N-Precursor-Keramiken
(Applicant
Frauenheim, Thomas
)
Research Grants
Current projects
Intermolecular conical intersections: Steering coherent energy transport in functional organic nanostructures
(Applicants
De Sio, Antonietta
;
Frauenheim, Thomas
;
Lienau, Ph.D., Christoph
;
Mena-Osteritz, Elena
)
Toward Computational Design of Photocatalysts for deNOx Reaction through High-dimensional Reaction Potential Surface
(Applicant
Sentef, Michael
)
Towards temperature dependent exciton properties in titania using properly screened density functional approximations
(Applicant
Sentef, Michael
)
Completed projects
Atomistic Design of Thermal and Electrical Transport in Materials with Dislocations: From High Power Electronics to Thermoelectrics
(Applicant
Frauenheim, Thomas
)
Charge transport modelling in silicon ultra-scaled devices with native oxide (SINOXI)
(Applicant
Frauenheim, Thomas
)
Defect calculations in Ga-based semiconductors using optimal hybrid functionals
(Applicant
Frauenheim, Thomas
)
Dichtefunktionaluntersuchungen zur Defektbildung und Oxidation in/von Siliziumkarbid
(Applicant
Frauenheim, Thomas
)
Molekulare Grundlagen der Wechselwirkungen von Retinoiden mit ihrer biologisch-physiologischen Umgebung
(Applicant
Frauenheim, Thomas
)
Multi-scale approach for prediction of electrical properties of carbon nanotube reinforced polymers
(Applicants
Frauenheim, Thomas
;
Ploshikhin, Vasily
)
Simulation of organic semi-conductors with density-functional theory and tight-binding methods
(Applicant
Schreiber, Michael
)
Synthese, Struktur und Eigenschaften von fluorhaltigem tetraedrisch gebundenen amorphen Kohlenstoff
(Applicant
Hofsäss, Hans Christian
)
Time-dependent description of charge transport in molecular wires: bottom-up-approach
(Applicants
Elstner, Marcus
;
Frauenheim, Thomas
;
Kleinekathöfer, Ulrich
)
Research Units
Completed projects
DFTB QM/MM calculations of retinal protein excited states
(Applicant
Elstner, Marcus
)
Excited state dynamics in the early stages of the bR and Rh photocycle
(Applicant
Frauenheim, Thomas
)
Excited state dynamics in the early stages of the bR and Rh photocycle
(Applicant
Frauenheim, Thomas
)
FOR 490: Molecular Mechanisms of Retinal Protein Action: A Combination of Theoretical Approaches
(Spokesperson
Frauenheim, Thomas
)
Molecular Mechanisms of Retinal Protein Action: Coordination Project
(Applicant
Frauenheim, Thomas
)
QM/MM calculations of retinal protein excited states: Investigating the mechanisms of color tuning
(Applicant
Elstner, Marcus
)
Theoretical investigations of surface modifications and doping of semiconductor nanowire structures
(Applicant
Frauenheim, Thomas
)
Major Research Instrumentation
Completed projects
Rechencluster
Rechencluster für wissenschaftliche Berechnungen
Collaborative Research Centres
Completed projects
Adaptive parallele Algorithmen zur Geometrieoptimierung komplexer Cluster und Moleküle
(Project Heads
Dellnitz, Michael
;
Frauenheim, Thomas
)
Research Training Groups
Completed projects
GRK 693: Scientific Computation: Application-Oriented Development of Models and Algorithms
(Spokesperson
Dellnitz, Michael
)
GRK 2247: Quantum Mechanical Materials Modelling - QM³
(Spokesperson
Frauenheim, Thomas
)
Major Instrumentation Initiatives
Completed projects
In-situ studies of 3D microstructure evolution and spectroscopic imaging during processing and manufacturing of advanced materials
(Applicant
Colombi Ciacchi, Lucio
)
