Seminar of the Dreuw Group

Location: Mathematikon, INF 205, seminar room 5.10 on the 5th floor

Upcoming Talks

Date Speaker Title
No talks scheduled

Remarks

  • Talks have to be either in German or in English (preferably in English)
  • Speaker(s) of the previous seminar should supply snacks or cake
  • Before each seminar a beamer has to be organized


Previous Talks

Date Speaker Title
Thu 07/05/18 Heiko Ruppert K-Edge X-Ray Absorption Spectroscopy Benchmarking of ADC Methods
Thu 06/14/18 Michael F. Herbst State of the basis in electronic structure theory: Sketching the scene beyond Gaussian-type orbitals
Thu 06/07/18 Jan Mewes Simple models for exciting molecules in condensed phases
Tue 05/29/18 Jie Han Annual Report HGS
Thu 04/26/18 Thomas Fransson The Local Structure of (liquid) Water
Thu 04/12/18 Adrian Dempwolff Annual Report HGS
Wed 04/11/18 Manuel Hodecker Annual Report HGS
Tue 02/20/18 Jan Wenzel Toxicity Prediction for Pharmaceutical Safety using Wide and Deep Neural Nets
Thu 02/01/18 Sergej Tretiak
Los Alamos National Laboratory
Chemical functionalization and optical properties of carbon nanotube materials
Thu 12/14/17 Maximilian Krämer A PhD's Journey
Thu 12/07/17 Stefan Prager 9 Years AK Dreuw - A Retrospection of my Work: Spiropyran, TTHs and FDE-ADC
Thu 11/23/17 Daniel Lefrancois Development of Single-Reference Algebraic-Diagrammatic Construction Methods
for the Treatment of Systems with Multi-Reference Character
Thu 11/09/17 Tobias Setzer The Role of Electronically Excited Host Positiv Polarons During the Degradation
of Blue PhOLEDs. A Quantum-Chemical Study.
Thu 05/04/17 Filippo Lipparini
University of Mainz
Internally Contracted Multireference Coupled Cluster Calculations
with a Spin-Free Dirac-Coulomb Hamiltonian
Thu 04/27/17 Manuel Hodecker Annual Report HGS
Thu 04/06/17 Marvin Hoffmann TBA
Thu 03/23/17 Mercedes Bohnwagner TBA
Thu 03/16/17 Tim Stauch Unclicking the Click... But How?
Thu 03/09/17 Stefan Prager Introdution into the AG-Dreuw Computer System
Thu 02/09/17 Dirk Rehn X-Ray spectroscopy using ADC
Thu 01/19/17 Daniel Kats
University of Stuttgart
Linear-scaling electron-correlation methods
Thu 01/12/17 Christoph Bannwarth
Group of Prof. Stefan Grimme, University of Bonn
Simplified Methods for the Computation of Electronic Absorption and Circular Dichroism Spectra
Thu 12/15/16 Jie Han Theoretical Investigation of Singlet Fission in Pentacene and Tetracene Derivatives
(HGS Application)
Thu 12/08/16 Stefan Prager FDE-Man - ADC in Environments
Thu 11/24/16 Daniel Lefrancois Applications, Benefits, and Limits of the Spin-Flip Approach for the
Algebraic Diagrammatic Construction Scheme for the Polarisation Propagator - A General Overview
Thu 11/17/16 Adrian Dempwolff Implementation of the Fano-Stieltjes-ADC Method
Thu 11/03/16 Chong Yang Azobenzenes (?)
Thu 09/15/16 Stella Stopkowicz
University of Mainz
Electron-correlation and other effects for atoms and molecules in strong magnetic fields
Tue 09/06/16 Farooq Kiani Catalytic Strategy of ATP Hydrolysis in Biomolecular Motors
Thu 07/28/16 Manuel Hodecker Employing the Coupled Cluster Doubles Ground State within the ADC Scheme for the Polarization Propagator
Tue 07/19/16 Sergey Dolgov
University of Bath
Tensor product decompositions for high-dimensional problems in quantum chemistry
Thu 07/07/16 Wolfgang Hieringer
University of Erlangen
Properties of surfaces and molecular materials from first principles electronic structure methods
Thu 06/23/16 Thomas Jagau
LMU Munich
Coupled-cluster methods for metastable electronic states
Tue 06/21/16 Daniele Fazzi
MPI-KOFO Muehlheim
From excitons to polarons in conjugated materials: theoretical and experimental investigations
Thu 06/16/16 Tatjana Domracheva
MPImF Heidelberg
TBA
Thu 06/02/16 Jan Mewes Equilibrium Solvation for ADC
Thu 05/19/16 Sergy Grebenshchikov
TU Munich
Light induced dynamics of polyatomic molecules in excited electronic states
Thu 04/28/16 Michael Herbst DIIS Algorithms
Thu 03/10/16 Michael Herbst Introducing linalgwrap: A linear algebra wrapper library for lazy matrix operations
Thu 01/21/16 Maximilian Krämer The Iodine Hole
Thu 12/10/15 Denis Davydov
University of Erlangen
On the adaptive finite element approaches applied to PDEs in quantum mechanics
Group Seminar AK Kanschat
Mon 12/07/15 Michael Herbst Finite Elements
Thu 11/19/15 Stefan Prager FDE-ADC in a Molcas-Q-Chem Interface: Theory and Results
Thu 11/12/15 Chong Yang HGS Annual Report: Twisted Azobenzene
Thu 11/05/15 Mercedes-Vanessa Bohnwagner Cristal Paking of Larger Chromophores
Thu 10/29/15 Katharyn Fletcher The Story of Benzaldehyde and Water
Thu 10/22/15 Daniel Lefrancois HGS Annual Report: Spin-Flip ADC
Thu 09/10/15 Jan Wenzel News from CVS-ADC: orbital relaxation and core-excited state properties
Thu 07/02/15 Michael Herbst Mathematical challenges with Finite-element based Hartree-Fock
Update: 07/02/2015: SEMINAR POSTPONED
Thu 06/25/15 Jörg Eisele TBA
Thu 05/21/15 Alex Zech
Stefan Prager
FDE-ADC - An interface between Molcas and Q-Chem
Thu 05/21/15 Mercedes Bohnwagner HGS MathComp Annual Report
Wed 05/13/15 IWR-Colloquium
Prof. Reinhold Schneider (TU Berlin)
Tensor networks and hierarchical tensors for many particle Schrödinger equation and high-dimensional PDEs
Thu 04/30/15 Shirin Faraji On the nature of the large Stokes shift in red fluorescent proteins
Thu 04/23/15 Jan Mewes PCM-ADC results
Thu 04/16/15 Tim Stauch Knots and more.
Thu 12/04/14 Maximilian Krämer Tolane - A twisted tale - part II
Thu 11/27/14 Nico Spiller and Tobias Graf Bachelor Thesis
Thu 11/20/14 Thibaud Etienne
Université de Lorraine
Quantum-mechanical Investigation of Molecular Excited States' Topology
Thu 11/13/14 Rodney J Bartlett
Quantum Theory Project, Gainesville
TBA
Thu 10/30/14 Benjamin Thomitzni and
Marvin Hoffmann
Bachelor Thesis
Thu 10/16/14 Jan Mewes PCM Results
Tue 06/17/14 Rodney J Bartlett
Quantum Theory Project, Gainesville
The development of the gold standard of quantum chemistry (Room 432)
Thu 05/22/14 Christian Wiebeler Non-adiabatic Dynamics of Photochromic Diarylethenes and Conjugated Polymers
Thu 02/20/14 Michael Herbst Instanton calculations of tunnelling in water clusters
Thu 02/13/14 Stefanie Bäppler Characterization of excitonic states in conjugated organic polymers
Thu 02/06/14 Daniel Lefrancois Development of a Spin-Flip method for the Algebraic-Diagrammatic Construction (ADC) and its application to specific electronic structure problems
Thu 01/30/14 Marco Marazzi,
Karlsruher Institut für Technologie
Spectroscopical and Photochemical Properties Modified by External Forces: Structural and Dynamical Insights
Thu 01/23/14 Stefan Prager HGS MathComp 1st Annual Report: Vibronically resolved absorption spectra in large sized systems, TADF in OLEDs and Photoswitches
Thu 01/16/14 Maximilian Krämer Tolane - a twisted tale
Thu 12/12/13 Felix Plasser Visualization and systematic analysis of electronic excitation
Thu 12/05/13 Alex Heck Simulation of charge transfer in complex systems
Thu 11/21/13 Tim Stauch The JEDI Analysis - A New Hope for Mechanochemistry
Mon 11/18/13 Jan Wenzel,
Katharyn Fletcher
HGS MathComp annual report: Core-level excitations with the ADC approach
HGS MathComp annual report
Thu 11/14/13 Yihan Shao,
Q-Chem company
Some TDDFT and TDDFT/MM calculations
Thu 11/07/13 Jan Mewes Only 14 pieces but still unsolved: The puzzle of nitrobenzene photochemistry
Thu 07/18/13 Caroline Krauter Plasmons in Molecules
Thu 07/11/13 Jan Götze,
MPI für Kohlenforschung
Introducing internal coordinates to the vertical Franck-Condon scheme: Beyond a linear description of movement
Thu 06/20/13 Thomas Fransson The complex polarization propagator in four-component Kohn-Sham DFT
Thu 06/13/13 Steffi Bäppler,
Jan-Felix Scholtes,
Jürgen Schulmeister
Praktikumsberichte
Thu 06/06/13 Emal Alekozai Simulations of a cellulose-cleaving enzyme
Thu 05/23/13 Michael Wormit TBA
Thu 05/16/13 Cancelled
Thu 05/02/13 Felix Plasser Vertical Excitations of Phosphorescent Organic Ir-Complexes
Thu 04/25/13 Philipp Harbach Rigorosum talk and ADC(3) results
Thu 03/28/13 Farooq Kiani TBA
Thu 02/14/13 cancelled
Thu 02/07/13 Kirill Gokhberg Introduction into Fano-Stieltjes Imaging
Thu 01/31/13 Jean Christophe Tremblay Laser control of dissipative electron dynamics: application to model molecular systems
Thu 12/13/12 Christoph Jacob Subsystem and Embedding Methods for Quantum Chemistry
Thu 12/06/12 Robert Binder News from Quantum Dynamics - En Route to the Quantum Dynamical Treatment of Large Molecular Systems
Thu 12/06/12 Katharyn Fletcher Potential energy surfaces of Pigment Yellow 101 for nuclear dynamics calculations (HGS annual report)
Thu 11/29/12 Matthias Schneider Some Results of ADC(3)
Thu 11/22/12 Felix Plasser Exciton and Charge-Transfer in DNA
Thu 11/08/12 Tim Stauch May the FORCE be with you - The Jedi-Program (Master Thesis)
Thu 10/25/12 Thomas Fransson Complex polarization propagator in the coupled-cluster approximation
Thu 10/18/12 Vitali Averbukh and Oscar Menzer Dataflow Computing for Scientific Applications (HGS MathComp Event)
Mon 07/16/12 Prof. Tadashi Mori,
University of Osaka
Helicenes and circular dichroism and optical rotation (room 220)
Thu 06/21/12 Jan Mewes Everything we ever wanted to know about caged-CO2 and the uncaging off nitrophenylacetate
Tue 06/19/12 Mary Bohnwagner Theoretical Investigation of Energy and Charge Transfer Processes in Semiconduting Donor/Acceptor Copolymers
Thu 05/31/12 Dirk Rehn TBA
Tue 05/15/12 Jan Wenzel Theoretical Investigation of Energy and Charge Transfer in Organic Donor-Acceptor Systems with Application in Photovoltaics
Thu 05/10/12 Stefan Prager Theoretical Investigation of Photoswitches in Complex Environments with Application in Functionalization of Biomolecules
Thu 04/26/12 Prof. Dr. Anna Krylov Quantum Chemistry behind Bio-Imaging: Insights from Ab Initio Studies on Fluorescent Proteins and their Chromophores
Thu 03/29/12 Ksenia Bravaya Something about complex scaling and coupled cluster theory
Thu 03/22/12 Jan Mewes TBA
Thu 03/01/12 Dr. Christine Peter, MPI Mainz Coarse-Graining
Thu 02/23/12 Dr. Shirin Faraji Hybrid quantum mechanics/molecular mechanics (Applications)
Thu 02/16/12 Dr. Shirin Faraji Hybrid quantum mechanics/molecular mechanics (Theory)
Thu 02/09/12 Prof. Tomasz Wesolowski,
University of Geneva
Something on density free embedding
Wed 02/01/12 no seminar
Thu 01/26/12 Jan Mewes D-PCM and COSMO model
Thu 01/12/12 Dr. Shirin Faraji Theoretical study on the repair mechanism of DNA (6-4) photolesion
Thu 12/01/11 Dirk Rehn The Epic Saga of All-Trans-1,1'-Dimethylpolyenes
Thu 12/01/11 Katharyn Fletcher HGS Training
Thu 11/24/11 Dr. Susanne Klein TBA
Thu 11/24/11 Lukas Wirz The repair mechanism of CT/TC 6-4 photolesions in DNA
Thu 11/10/11 HGS Tagung
Thu 11/03/11 Dr. Anthony Dutoi Tonys Dreams
Wed 08/31/11 Dr. Michael Wormit The Structure of the ADC Code
Wed 06/01/11 Matthias Schneider ICD - Intermolecular Coulombic Decay
Wed 05/25/11 Ömer Yildiz Calendar Systems
Wed 05/04/11 Robert Binder, Matthias Polkehn Einfluss der Substitution auf die optischen Eigenschaften von ortho-alkylierten Nitroaromaten
Tue 03/22/11 Helvi Hartmann t.b.a.
Tue 02/22/11 Tim Stauch Quantum Chemical Investigation of Fluorescence Sensors for Chemical Warfare Agents
Katharyn Fletcher t.b.a.
Tue 02/15/11 Sabrina Steinwand Quantum chemical Insigths into the DNA repair mechanism of 6-4 Photolesions
Kim Eisenlohr Absorptionsspektren vom Pentafluorphenylkupferpyridinaddukt
Tue 02/08/11 Martin Lieder Simulation von transienten Schwingungsspektren von Peptiden
Tue 01/18/11 Pierre Eisenbrandt Berechnung von Photoelektronenspektren unter Verwendung des Reflektionsprinzips
Tue 12/21/10 Mary Bohnwagner A quantum chemical study on the photochemical properties of the fluorophore BisBODIPY I
Stefan Prager TBA
Jan Wenzel TBA
Tue 12/14/10 Stefan Knippenberg TBA
Tue 11/30/10 Jan Mewes TBA
Tue 11/23/10 Philipp Harbach Explicitly Correlated Methods
Tue 11/16/10 Robert Binder Einfluss der Substitution auf die optischen Eigenschaften von ortho-alkylierten Nitroaromaten
Matthias Polkehn Quantenchemische Untersuchungen der Zweiphotonenspektren von Ortho-Alkylierten Nitroaromaten
Daniel Lefrancois A quantum chemical study of the photolysis of caged Puromycin
Tue 11/09/10 Dirk Rehn MP2 and ADC
Tue 11/02/10 Dirk Rehn Evaluating matrix elements in second quantization
Tue 09/21/10 Dirk Rehn Entwicklung quantchemischer Methoden zur Berechnung angeregter Zustände mittelgrosser molekularer Systeme
Tue 09/14/10 Volker Settels Ab initio study on excited states of aggregates of perylene dyes
Tue 09/07/10 Jürgen Plötner The wonderful World of XC-Functionals
Shirin Faraji, Johannes Werner DNA damage repair
Stefan Knippenberg High level ground and excited state calculations
Peter Eberhardt, Tim Stauch Quantenchemische Rechnungen an HTI (Hemithioindigo-Hemistilben)
Philipp Harbach Calculating excited states of coupled dimers in a protein environment with ADC?
Dirk Rehn Short introduction into ADC via ISR
Jan Mewes From Photodecarboxylation of Nitrophenylacetate to the Mechanism of 2-Nitrobenzyl Cages
Tue 08/17/10 Philipp Harbach Why the photolesion repair occurs in the electronic ground state...and some COCO stuff
Tue 08/03/10 Lioba Meyer Quantenchemische Untersuchung des Absorptionsverhaltens des Pyridinadduktes von Pentafluorphenylkupfer
Tue 07/27/10 Pratul Mangal Photoenolisation reaction in Photoenolisation reaction in quinoline like system
Tue 06/29/10 Claudia Grytz Simulation des Photoelektronenspektrums von Azulen und Naphthalen
Tue 06/15/10 Ömer Yildiz TBA
Jan Mewes TBA
Tue 06/08/10 Jan Wahl Berechnung von 2-Photonenabsorptionsspektren von ortho-alkylierte Nitroaromaten mittels TDDFT
Tue 06/01/10 Stefan Born TBA
Peter Eberhardt TBA
Max Krämer TBA
Tim Stauch TBA
Tue 05/25/10 No Seminar! Andreas is out of town.
Tue 05/18/10
Tue 05/11/10 No Seminar! Andreas is out of town.
Tue 05/04/10 Michael Wormit TBA
Tue 04/27/10 Dr. Hui Zhu Conformations and vibrational spectra of model tripeptide: change of secondary structure upon micro-solvation
Nico Thöbes TBA
Tue 04/20/10 Andreas Stegmüller TBA
Matthias Schneider TBA
Tue 04/13/10 Andreas Dreuw Organization of the up-coming Semester
Tue 03/16/10 Stefan Knippenberg Simulating ionization spectra using ADC(3): an investigation of the conformationally versatile molecule n-hexane and of large conjugated quinones.
Tue 03/09/10 Felix Neumeyer Benchmark-Rechnungen zu einem neuen "long-range corrected" TDDFT-Funktional
Tue 02/23/10 Denise Schütz Bodipy und Bisbodipy: Untersuchung der exzitonischen Kopplung
Tue 02/16/10 Julia Borowka Reparaturmechanismus der DNA-(6-4)-Photolyase: Eine Quantenchemische Studie.
Tue 02/09/10 Julia Herz t.b.a.
Ömer Yildiz t.b.a.
Stefan Knippenberg High level ground, excited and ionized state calculations: applying DFT, CC and ADC techniques to get insight into potential energy surfaces, spectra and molecular properties
Tue 02/02/10 Daniel Sauter t.b.a.
Dirk Rehn Herleitung von ADC(2) via ISR
Tue 01/26/10 Dirk Rehn Angeregte Zustände von Methylpolyenen
Tue 01/12/10 Rene Blöcher Angeregte Zustände von Perylen-Tetracarbonsäure-Bisimiden (PBI)
Jan Mewes Entwicklung von Kraftfeld-Parametern für Karotinoide
Tue 12/01/09 Jan Hendrik Starcke Entwicklung und Implementierung ADC basierter Methoden zur Berechnung angeregter Zustände von ,,open-shell'' Molekülen und ihrer Eigenschaften
Tue 11/17/09 Max Krämer / Stefan Born Quantenchemische Untersuchungen zu Indol-Derivaten
Tue 11/10/09 none (CEF meeting)
Tue 11/03/09 Florian Lehner Evaluation quantenchemischer Rechenmethoden zur Beschreibung der spektroskopischen Eigenschaften des TT-Basenpaares und seiner Läsion
Peter Hanisch Quantenchemisches Studium des Einflusses der Proteinumgebung auf die Molekülspektren des TT-Dinukleosids während der Reparatur der (6,4)-DNA-Photoläsion
Stefan Prager Einfluss der Proteinumgebung auf den OH-Transfer im Reparaturmechanismus der (6-4)-Photolyase: Eine quantenchemische Studie
Mary Bohnwagner Quantenchemisches Studium des Reparaturmechanismus der DNA (6-4) Photolyase: terminale Spaltung der Läsion
Pierre Eisenbrandt Quantenchemische Studie der elektroneninduzierten Reparatur der (6-4)-Läsion von DNA
Tue 10/27/09 Annika Löffler Quantenchemische Untersuchung des Entstehungsmechanismus der CDP-Photoläsion in der DNA
Martina Schönnenbeck Geometrieabhängigkeit des Mechanismus der DNA-Schädigung durch Bildung der CPD-Läsion
Jan Wenzel Quantenchemische Modellrechnungen zur Entstehung der DNA (6-4) Photoläsion
Jan Wahl Quantenchemisches Studium der Bildung der (6-4)-DNA-Läsion im TT-Dinukleosid
Tue 10/20/09 Frauke Jacob t.b.a.
Evgeny Epifanovsky A quantum chemical study of the green fluorescent protein chromophore.
Tue 10/13/09 Shirin Faraji Multi-state multi-mode vibronic interactions in medium size polyatomic molecules
Tue 10/06/09 Philipp Harbach Excitonically coupled dimers...again and QM/MM without MM
Tue 09/29/09 Jürgen Plötner A New Additive TD-DFT XC-Functional for Excited States Energy Surfaces
Tue 09/22/09 Andreas Dreuw Introduction to the Algebraic Diagrammatic Construction
Tue 09/15/09 Andreas Dreuw Charge Transfer Problems in TD-DFT
Thu 07/16/09 Karol Hinz & Romana Hakim BisBODIPY & BisBODIPY
Tue 04/28/09 Dragana Cubrilovic Geometrische und elektronische Struktur von Trifluoressigsäure (TFA) sowie das 19F-NMR Spektrum
Paula Bula Geometrische und elektronische Struktur von ATP
Tue 07/22/08 Matthias Schneider Photochemie von Indan-1,3-dion