Direct to:

 

Faculty of Chemistry

MOLPRO

ECP Pseudopotentials

Mathe-Online

PES Database

Journal of Chemical Physics

Molecular Physics

Journal of Chemical Theory and Computation

Deutsche Forschungsgem. DFG

University Library

SimTech

Excellence Initiative


 

News and Events


August


 Talk by Florian Peter

August 17, 2017 Muonium Tunnelling in Addition Reactions studied with the Dual-level Instanton Method
» more »

 BSc Presentation Johannes Karwounopoulos

August 10, 2017 Activation of lactones with metal halides in a cooperative polymerisation
» more »


July


 BSc Presentation of Philip Russ

July 27, 2017 Formation and destruction of the interstellar relevant molecule methylformate via radical-neutral reactions.
» more »

 Seminar Talk Dr. K.R. Shamasundar

July 25, 2017 Theory of non-adiabatic couplings from excited state coupled-cluster methods and structure of intersection seams of a simple one-electron system.
» more »

 Seminar Talk Prof. Dr. Peter Schwerdtfeger

July 18, 2017 "Close packing of rare gases: Lattice sums and Epstein zeta functions"
» more »

 Seminar Talk Dr. S. Miranda-Rojas

July 13, 2017 Theoretical Insights into the enzymatic reaction mechanisms of dehydratases and dehalogenases. The talk is in Allmandring 3, Room 1.079!
» more »

 Seminar Talk Dr. Sergey Yurchenko

July 11, 2017 "Computing molecular line lists for atmospheric characterization of hot exoplanets: a combination of ab initio and empirical methods"
» more »


June


 Seminar Talk Prof. Dr. Jeremy Richardson

June 27, 2017 “Quantum Tunnelling in Molecular Systems from First Principles"
» more »

 Seminar Talk Dr. Ralph Welsch

June 20, 2017 “New methodologies for simulating quantum dynamics in complex chemical systems"
» more »

 Seminar Talk Dr. Albert Rimola

June 13, 2017 "Surface-induced chemical evolution in space. Perspectives from quantum chemical calculations"
» more »


May


 Seminar Talk Prof. Dr. Liviu Chibotaru

May 30, 2017 "Ab initio calculation of anisotropic magnetic properties of complexes"
» more »

 Seminar Talk Andreas Löhle

May 23, 2017 "Calculation of reaction rate constants via instanton theory in the canonical and microcanonical ensemble"
» more »

 Klausureinsicht Nachklausur Mathematik für Chemiker I

May 9, 2017 Ersatztermine sind nur möglich, wenn eine Anwesenheit nachweislich nicht möglich ist. Außerdem ist hierfür eine persönliche Anmeldung (an ziegler@theochem.uni-stuttgart.de) erforderlich.
» more »


April


 Seminar Talk Dr. Robert Izsak

April 25, 2017 “Wave Function Methods for Excited States and Spectroscopic Applications"
» more »

 Einsicht zur Klausur "Mathematik für Chemiker I"

April 6, 2017 Ersatztermine können nur vergeben werden, wenn zu diesem Termin nachweislich nicht erschienen werden kann und werden direkt mit Benjamin Ziegler abgesprochen.
» more »


January


 Seminar Talk Dr. Janus Eriksen

January 24, 2017 "Convergence of coupled cluster perturbation theory"
» more »

 Seminar Talk Dr. Peter Nagy

January 17, 2017 "Efficient fragmentation-based local coupled cluster approaches"
» more »


December


 Seminar Talk Alexander Denzel

December 6, 2016 "Implementation and Improvement of the Small-Curvature Tunneling Method"
» more »


November


 Seminar Talk PD Dr. Ralf Tonner

November 29, 2016 "Organic functionalization of semiconductors - concepts from computational chemistry"
» more »

 Seminar Talk PD Dr. Klaus Doll

November 15, 2016 "Solids, Surfaces and Software: ab initio Results and Method Development"
» more »

 Klausureinsicht Mathematik für Chemiker II

November 4, 2016 Ersatztermine sind nur möglich, wenn eine Anwesenheit nachweislich nicht möglich ist.
» more »

 Seminar Talk Florian Bauer

November 2, 2016 "Theoretical Investigation of a Cloke-Wilson Rearrangement with a Photoactive Fe-Nitrosyl-Catalyst:Kinetic Considerations and Extension to Different Reaction Systems"
» more »


October


 Nachklausur "Mathematik für Chemiker II"

October 22, 2016 10:00 Uhr - 12:00 Uhr (V47.01)
» more »

 Seminar Talk Rigoberto Hernandez

October 4, 2016 "Coarse-graining solvent structure using stochastic hard collision (SHC) dynamics"
» more »


September


 Einsicht zur Klausur "Mathematik für Chemiker "II"

September 23, 2016 13:30 Uhr - 15:30 Uhr (8.109, Seminarraum Theoretische Chemie)
» more »


July


 Seminar Talk Julian Zeller

July 18, 2016 “Reaktionsraten und Kinetische Isotopeneffekte bei der Wasserstoff-Abspaltungsreaktion von Methanol berechnet mit der Instantonmethode"
» more »


June


 Seminar Talk Dr. Romain Garnier

June 28, 2016 "Adaptive configuration interaction: a posteriori error estimation to efficiently compute anharmonic IR spectra"
» more »

 Seminar Talk Max Markmeyer (14:00!)

June 27, 2016 "Calculation of Reaction Rates for Substituted Phenyl Isomerisation Reactions"
» more »

 Seminar Talk Dr. Sean McConnel

June 21, 2016 "Tunneling rates in the semiclassical instanton theory: reducing effort and predicting rates above the critical temperature."
» more »

 Seminar Talk Dr. David Coughtrie

June 14, 2016 "Comparison of Regional Electronic Structure Methods"
» more »

 Seminar Talk Dr. Lei Song

June 7, 2016 "Formation of the probiotic molecule NH2CHO on the astronomical amorphous solid water surface: an accurate tunneling rate calculation."
» more »


May


 Seminar Talk Thanja Lamberts

May 31, 2016 "Towards accurate tunneling rates on a surface; A case study of H + H2O2 → H2O + OH"
» more »

 Seminar Talk Benjamin Ziegler

May 24, 2016 "Fitting of high-dimensional potential energy surfaces: the advantage of direct product representations"
» more »

 Seminar Talk PD Dr. Klaus Doll ENTFÄLLT!

May 4, 2016 "Solids, Surfaces and Software: ab initio Results and Method Development" The talk will be Wednesday at 2pm!
» more »

 Klausureinsicht Mathematik für Chemiker I

May 3, 2016 Ersatztermine sind nur möglich, wenn eine Anwesenheit nachweislich nicht möglich ist.
» more »


April


 Seminar Talk Prof. Dr. Marek Sierka

April 26, 2016 "Simulations of low-dimensional materials: tools and applications"
» more »

 Seminar Talk Pradipta Kumar Samanta

April 19, 2016 “Molecular properties using internally contracted multireference coupled-cluster methods"
» more »

 Nachklausur "Mathematik für Chemiker I"

April 16, 2016 10:00 Uhr - 12:00 Uhr (V53.01)
» more »


March


 Seminar Talk Bartosz Stankiewicz (15:00!)

March 29, 2016 "Shepard-Interpolation für Potentialenergieoberflächen"
» more »

 Seminar Talk April Cooper (15:00!)

March 15, 2016 “Quantum Wave Packet Dynamics as Benchmark for Tunneling Approximations"
» more »


February


 Seminar Talk Thomas Bissinger

February 23, 2016 “Surface Adsorption on Interstellar Ice Ih"
» more »

 Seminar Talk Prof. Dr. Thorsten Klüner

February 2, 2016 "Surface Photochemistry from First Principles"
» more »


January


 Seminar Talk Christine Krause

January 26, 2016 "Spin-restricted PNO-LMP2"
» more »

 Seminar Talk Mark Dornbach

January 19, 2016 "Calculation of Molecular Response Properties using Local Electron Correlations"
» more »


December


 Seminar Talk Dr. Florian Bischoff

December 15, 2015 "Electronic Structure using Multi-Resolution Analysis"
» more »

 Seminar Talk Prof. Dr. Shridhar Gadre

December 14, 2015 "Treatment of large molecules by molecular tailoring approach"
» more »

 Seminar Talk Prof. Dr. Thomas Kühne (time changed)

December 8, 2015 "The name is bond - Hydrogen bond"
» more »

 Seminar Talk Prof. Dr. Roland Mitric

December 1, 2015 "Light-induced nonadiabatic dynamics in complex systems: Methods and applications"
» more »


November


 Joint Workshop on Theoretical Chemistry

November 17, 2015 In the institute for Theoretical Chemistry (8th floor)
» more »

 Seminar Talk Gustavo E. Scuseria

November 12, 2015 "Novel coupled cluster approaches for strongly correlated electrons" (Room S4.501)
» more »

 Seminar Talk Filipe Menezes

November 3, 2015 "Towards Local Multireference Methods"
» more »


October


 Seminar Talk Werner Győrffy

October 27, 2015 "Accurate calculation of molecular properties using explicitly correlated wave functions"
» more »

 Seminar Talk Philipp Hallmen

October 20, 2015 “Potential energy surfaces interpolated with neural networks"
» more »

 Klausureinsicht Mathematik für Chemiker II

October 2, 2015
» more »


September


 Seminar Talk David Coughtrie, PhD.

September 15, 2015 "Quantum Statistical Mechanics using Thermostated Gaussian Wave Packets"
» more »

 90th Birthday of Prof. Preuß

September 12, 2015 The Institute for Theoretical Chemistry congratulates Prof. Preuß on the occasion of this 90th birthday!
» more »

 Seminar Talk Marie-Sophie Ruß

September 8, 2015 "Atom Tunneling in NH3+ + H2: a Reaction with Astrochemical Relevance"
» more »


July


 Seminar Talk Prof. Dr. Seiichiro Ten-no

July 30, 2015 "Explicitly correlated F12 calculations of large molecules using massively parallel computers"
» more »

 Seminar Talk Dr. Qianli Ma

July 21, 2015
» more »

 Seminar Talk Prof. Dr. Tucker Carrington Jr.

July 14, 2015 "Computing spectra with an Eckart frame to refine and test a methane potential"
» more »

 Seminar Talk Philipp Hallmen

July 8, 2015 “Training of neural networks for the interpolation of potential energy surfaces"
» more »

 Seminar Talk Prof. Dr. Christian Ochsenfeld

July 7, 2015 "Fast quantum-chemical methods for describing energetics and response properties of large molecules"
» more »


June


 Seminar Talk Dr. Subhendu Roy

June 30, 2015 "Reaction Mechanism of Salicylate Dioxygenase from QM/MM Simulations"
» more »

 Seminar Talk Prof. Dr. Jacques Lievin

June 16, 2015 "Ab initio study of neutral and ionic systems of astrophysical interest"
» more »


May


 Nachklausur Theoretische Chemie (Atom- und Molekülbau)

May 20, 2015 Die Nachklausur findet in V 55.22 statt.
» more »

 Seminar Talk Laura Nunes dos Santos Comprido

May 19, 2015 "An Intrinsic Bond Orbital Perspective On Gold Complexes: Translating Computational Results Into An Experimentalist’s Language"
» more »

 Seminar Talk Dr. Yuri Alexandre Aoto

May 12, 2015 “Some adventures on icMRCC theory"
» more »

 Seminar Talk Iva Angelova CANCELLED!!!

May 5, 2015
» more »


April


 Seminar Talk Dr. Werner Győrffy CANCELLED!!!

April 28, 2015
» more »

 Klausureinsicht Theoretische Chemie (Atom- und Molekülbau)

April 21, 2015
» more »

 Klausureinsicht Mathematik für Chemiker I

April 13, 2015
» more »


March


 !!! CANCELLED: Seminar Talk Prof. Dr. Joseph Subotnik !!!

March 4, 2015 "Cheap and Dirty Tricks to Model Nonadiabatic Processes"
» more »


February


 Seminar Talk by Dr. Denis Usvyat

February 10, 2015 "The physics of the local correlation scheme"
» more »

 Seminar Talk by Nicolai Roth

February 3, 2015 "Analyse und Verbesserung eines astrochemischen Netzwerkes"
» more »


January


 Seminar Talk by Robin Giereth

January 27, 2015 "Methanolbildung im Weltall - Hydrierungen an amorphen Eisoberflächen interstellarer Staubpartikel"
» more »

 Seminar Talk by Prof. Dr. Roberto Marquardt

January 20, 2015 "Quantum Dynamics of the Diffusion of Adsorbates"
» more »

 Inaugural lecture of Johannes Kästner

January 15, 2015 "Computerchemie: von der Schrödingergleichung zu Enzymmechanismen"
» more »

 Seminar Talk by Dr. Thomas-Christian Jagau

January 13, 2015 "Equation-of-Motion Coupled-Cluster Methods for Metastable States"
» more »


December


 Seminar Talk by Dr. Raghunathan Ramakrishnan

December 16, 2014 "Learning errors in chemical space: Augmenting legacy quantum chemistry with machine learning"
» more »

 Seminar Talk by Roland Zenn

December 16, 2014 "Influence of the Environment on the Oxidative Deamination of p-Substituted Benzylamines in Monoamine Oxidase"
» more »

 Seminar Talk by Dr. Sandra Luber

December 9, 2014 "Efficient calculation of spectroscopic properties"
» more »

 PhD Defense of Patrick Meier

December 5, 2014
» more »

 PhD Defense of Matthias Bohner

December 4, 2014
» more »


November


 Seminar Talk Prof. Dr. Ove Christiansen

November 25, 2014 "New developments in coupled cluster response theory for electrons and vibrations"
» more »

 Seminar Talk Max Schwilk

November 17, 2011
» more »


February


 Seminar Talk Max Schwilk

February 7, 2007 "A scalable PNO-LCCSD method"
» more »