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Jonny Proppe won a poster award for an excellent scientific contribution at the "Mathematics in (Bio)Chemical Kinetics and Engineering" Conference in Budapest. 

Jonny Proppe is one of the selected PhD students who win a "2017 Chemistry Travel Award" by SCNAT and SCS.

Watch Prof. Markus Reiher describing the latest work of the group on the Interactive and Automated Exploration of Reaction Mechanisms


Alain Vaucher reports on the Swiss participation in this year's International Chemistry Olympiad in the SCG journal Chimia (2016, Vol. 70, No.12, p. 911)

Three out of five poster prizes at this year's Symposium on Theoretical Chemistry in Bochum were won by members of our group:

  • Tamara Husch, "Uncertainty Quantification for Quantum Chemical Models of Complex Reaction Networks"
  • Adrian H. Mühlbach, "SCF Convergence Acceleration in Real-time Quantum Chemistry"
  • Christopher J. Stein, "Quantitative Reaction Energies from an Automated Multi-Configurational Approach"

Christopher J. Stein won the Best Oral Presentation Award in Computational Chemistry at the SCS Fall Meeting in Zurich.

Gregor N. Simm was awarded the prize for the Best Poster Presentation  in Computational Chemistry at the SCS Fall Meeting in Zurich.

Our work on knowledge-based error estimation was highlighted by Jan Jensen on Computational Chemistry Highlights.

Our paper "Selection of Active Spaces for Multiconfigurational Wavefunctions" was selected as a 2016 Editors's Choice article.

Leon Freitag was awarded a Erwin Schrödinger Fellowship by the Austrian Science Fund.  

Our recent work on error estimation for DFT reaction energies was highlighted by ChemistryWorld.

Tamara Husch is one of the selected PhD students to win a "2016 Chemistry Travel Award" by SCNAT, SCS and SSFC.

Read the LabTalk at IOP's Journal of Physics B on our new paper discussing kinetic balance for geminal bases in first-quantized relativistic many-particle theories



Erik Hedegård has just secured a grant from the research foundation Calsbergfonden to a position at Lund University working with Ulf Ryde (December 7,2015).

Alain Vaucher was awarded the ETH Medal for his outstanding master thesis.

Christopher Stein received a Kekulé-Fellowship of the Stiftung Stipendien-Fonds des Verbandes der Chemischen Industrie in July 2015.

Gregor Simm received a Chemiefonds-Fellowship of the Stiftung Stipendien-Fonds des Verbandes der Chemischen Industrie in October 2015.

Stefan Knecht was awarded the prize for the Best Poster Presentation  in Computational Chemistry at the SCS Fall Meeting in Lausanne: The new second-generation ETH DMRG  program for quantum chemical applications.

Christopher Stein was awarded the prize for the best lecture from the Faculty of Chemistry of the Georg-August Universität Göttingen for his lecture on "Atomic Structure and Chemical Bonding" held jointly with the late Prof. Peter Botschwina. (July 1, 2015).

Danil Kaliakin, University of Nevada, Reno, USA, has been awarded the Think Swiss Research Scholarship for visiting our group from May 11 to July 10, 2015.



Moritz Haag presents our work on Real-Time Quantum Chemistry at the Falling Walls Lab 2014 in Berlin.

Second edition of 'Relativistic Quantum CHemistry' to appear in November:

Read the discussion in ChemistryViews by Vera Koester on our work on Inverse Quantum Chemistry

Read the blog on Computational Chemistry Highlights by Jan Jensen on our work on Interactive Reactivity Exploration:

New update (PDF, 78 KB) of corrections of missprints for the book 'Relativistic Quantum Chemistry'

Dr. Arseny Kovyrshin has received a grant from ETH Zurich Postdoctoral Fellowship Program.



Florian Krausbeck won the ETH Medal for his Masterthesis

Read the highlight on our hydrogenase + electric field paper (PDF, 67 KB) in Nachrichten aus der Chemie (in German)

Sebastian Keller was awarded the prize for the Best Poster Presentation  in Computational Chemistry at the SCS Fall Meeting in Lausanne

Read the chemistryworldblog on our haptic-chemistry developments:

Read the reports on our recent spinDFT paper online:

Read the ChemistryViews article on our paper on Real-Time Quantum Chemistry:

Read the local report on the REHE2012 conference in Corrientes/Argentina (PDF, 1.6 MB) (in Spanish).

Watch the discussion about the feasibility of quantum computing for chemical problems at Microsoft research.

Molcas Developers' Workshop at ETH Zurich organized by us and Roland Lindh from January 29 to January 31, 2013.

Read the News and Views article by Miquel Costa and Jeremy Harvey on the spin problem in Nature Chemistry:



Thomas Weymuth and Florian Krausbeck have received  a grant for early stage researchers funded by the COST CMST Action CM1002 - CODECS: COnvergent Distributed Environment for Computational Spectroscopy

Our recent work on spinDFT has been highlighted by ChemistryViews

September 4-6, 2012 Dresden

Dr. Konrad Marti wins the IBM Research Forchungspreis 2012

Read about our recent development of an accurate local exact-decoupling approach for relativistic calculations of molecules D. Peng, M. Reiher, Local Relativistic Exact Decoupling, J. Chem. Phys. 136 2012, 244108 FREE ONLINE ACCESS

MoViPac - our software suite for theoretical vibrational spectroscopy has been released in version 1.0.0!

Read our review on oxygen inhibition of hydrogenases M. T. Stiebritz, M. Reiher,  Hydrogenases and Oxygen, Chem. Sci. 3 2012, 1739-1751

Read about the direct comparison of the exact-decoupling methods BSS, DKH and X2C D. Peng, M. Reiher, Exact Decoupling of the Relativistic Fock Operator, Theor. Chem. Acc. 131 2012,1081 FREE ONLINE ACCESS

Attend the workshop on entanglement based approaches in quantum chemistry

See our review on the electronic energy S. Fux, M. Reiher, Electron Density in Quantum Theory, Struct. Bonding 147 2012, 99-142

Marta Bruska is one of the selected PhD students for the 2012 SCNAT/SCS Chemistry Travel Award

Maike Bergeler received a Chemiefonds-Stipendium of the Stiftung Stipendien-Fonds des Verbandes der Chemischen Industrie in February 2012.

Mariapfarr Workshop 2012 on Relativistic Quantum Chemistry
14th - 17th February 2012

Prof. Örs Legeza, KFKI, Hungarian Academy of Science, Budapest
Visiting Professor in our group 01.01. - 31.05.2012



See our discussion of novel tensor-network-based electronic structure methods K. H. Marti, M. Reiher, New Electron Correlation Theories for Transition Metal Chemistry, Phys. Chem. Chem. Phys. 13 2011, 6750-6759

Read our work on the foundations of the 'molecular structure' concept E. Mátyus, J. Hutter, U. Müller-Herold, M. Reiher,  On the emergence of molecular structure, Phys. Rev. A 83 2011, 052512

A philosophical perspective on the value of quantum chemistry when applied to problems in bioinorganic chemistry:
M. Podewitz, M. T. Stiebritz, M. Reiher, An enquiry into theoretical bioinorganic chemistry: How heuristic is the character of present-day quantum chemical methods?, Faraday Discus. 148 2011, 119-135

Our second paper on Haptic Quantum Chemistry came out M. P. Haag, K. H. Marti, M. Reiher, Generation of Potential Energy Surfaces in High Dimensions and their Haptic Exploration, ChemPhysChem 12 2011, 3204-3213

Dr. Edit Mátyus is one of ten outstanding young researchers to receive the 2011 Junior Prima Prize in the Hungarian Science category.

Katharina Boguslawski won the poster award on the SCS Fall Meeting.

STC 2011 Sursee Logo

Designing Molecular Functionality: Challenges for Theoretical Approaches (PDF, 673 KB)
21st - 25th August 2011, 47th Symposium for Theoretical Chemistry STC 2011

Modeling natural and artificial photosynthesis
from 7 March 2011 through 11 March 2011



Check out the by far largest calculation of a Raman Optical Activity calculation carried out so far (for a small protein)
S. Luber, M. Reiher, Theoretical Raman optical activity study of the β domain of rat metallothionein, J. Phys. Chem. B 114 2010, 1057–1063

Read about the first calculation of tensor network states for molecules with the full quantum chemical Hamiltonian K. H. Marti, B. Bauer, M. Reiher, M. Troyer, F. Verstraete, Complete-Graph Tensor Network States: A New Fermionic Wave Function Ansatz for Molecules, New J. Phys. 12 2010, 103008

Hmd and [FeFe] hydrogenases are similar than one would expect at first sight:
M. Stiebritz, M. Reiher, A Unifying Structural and Electronic Concept for Hmd and [FeFe] Hydrogenase Active Sites, Inorg. Chem. 49 2010, 5818–5823

Prof. Dr. M. Reiher won The Golden Owl, Best Teaching Award by VSETH

Prof. Dr. M. Reiher was awarded the Outstanding Young German Award Lectureship, Lise Meitner - Minerva Center for Computational Quantum Chemistry, Jerusalem, Haifa and Rehovot

Katharina Boguslawski won the Willi-Studer-Preis 2010

Katharina Boguslawski received a Chemiefonds-Stipendium of the Stiftung Stipendien-Fonds des Verbandes der Chemischen Industrie in June 2010.

Dr. Sandra Luber was awarded the ETH Silver medal for her outstanding PhD thesis

New update (PDF, 63 KB) of corrections of missprints for the book 'Relativistic Quantum Chemistry'

Dr. Edit Mátyus won the Poster Award for an excellent scientific poster presentation at the STC 2010 on September 30, 2010

The Laboratory of Physical Chemistry organized the 2nd Richard-R-Ernst-Lecture delivered by Mr. Kofi Annan on 18th of June 2010. The current Head of the Laboratory (M. Reiher) presents the Richard-Ernst-Medal to Mr. Annan. For further information see:

Tensor network methods for quantum chemistry

March 29, 2010 - March 31, 2010

Dr. Christoph Jacob left the group to take up a position as an independent researcher at the Karlsruhe Institute of Technology (KIT)



Dr. Vincent Liégeois left the group and started as a Postdoctoral researcher at the Laboratoire de Chimie Théorique, Faculté Universitaires Notre-Dame de la Paix, Namur (Belgium)


out now:

Dr. J. Neugebauer was appointed Assoc. Prof. at the Universiteit Leiden (01.01.2009)

Dr. J. Neugebauer receives the ADUC Jahrespreis 2009 of the GDCh at the Dozententagung in Göttingen

Localizing normal modes in large molecules, J. Chem. Phys. 130 2009, 084106.


Monograph on Relativistic Quantum Chemistry

Corrections first edition (PDF, 78 KB)



Dr. Carmen Herrmann was awarded the Chorafas-Preis.

Dr. Christoph Jacob received a Rubicon Fellowship of the Netherlands Organisation for Scientific Research (NWO) in December 2007.

Remigius Mastalerz wins the Examenspreis der Universität Jena.

Sandra Luber was awarded the IBM Research Forschungspreis

The first Mg-Mg bond:

experiment: S. P. Green, C. Jones, A. Stasch, Science 318 2007, 1754-1757
theory: M. Westerhausen, M. Gärtner, R. Fischer, J. Langer, L. Yu, M.Reiher, Chem. Eur. J. 13 2007, 6292-6309
DMRG quantum states decomposed in terms of electronic configurations


Out now:

SNF - Quantum Chemical Calculation of Vibrational Spectra New Version (4.0.0) improved installation, new features (VROA spectra, selective calculation of intensities, ...)

Angewandte Chemie - VIP:
Synthese und Eigenschaften der THF-Solvate des extrem gut löslichen Bis(2,4,6-trimethylphenyl)calciums und des Tris(2,6-dimethylphenyl)dicalciumiodids

R. Fischer, M. Gärtner, H. Görls, L. Yu, M. Reiher, M. Westerhausen, Angew. Chem. 146 2007, 1618-1623.



Arduengo-Carbene Analog with Boron:
experiment: Y. Segawa, M. Yamashita, K. Nozaki, Science 314 2006, 113-115
theory: A. Sundermann, M. Reiher, W. W. Schoeller, Eur. J. Inorg. Chem. 1998 1998, 305-310

Angewandte Chemie - VIP: Chirality-Induced Hydrogen-Bond Topology Switch T. B. Adler, N. Borho, M. Reiher, M. A. Suhm, Chirality-Induced Hydrogen-Bond Topology Switch: Tetrameric Methyl Lactate Clusters in the Gas Phase, Angew. Chem. 118 2006, 3518-3523; [Angew. Chem. Int. Ed. Engl. 45 2006, 3440-3445].

Dr. Johannes Neugebauer received a Liebig-Fellowship of the Fonds der Chemischen Industrie in March 2006.

Karin Kiewisch received a Liebig PhD-Stipendium of the Stiftung Stipendien-Fonds des Verbandes der Chemischen Industrie in December 2006.

A general account on the calculation of molecular properties with pseudo-relativistic quantum chemical methods

A. Wolf, M. Reiher, Exact decoupling of the Dirac Hamiltonian. III. Molecular properties, J. Chem. Phys. 124 2006, 064102.

A. Wolf, M. Reiher, Exact decoupling of the Dirac Hamiltonian. IV. Automated evaluation of molecular properties within the Douglas-Kroll-Hess theory up to arbitrary order, J. Chem. Phys. 124 2006, 064103.


A detailed picture of Schrock's dinitrogen reducing molybdenum catalyst working under mild and ambient conditions

B. Le Guennic, B. Kirchner, M. Reiher, Nitrogen Fixation under Mild Ambient Conditions. Part I. The Initial Dissociation/Association Step at Molybdenum Triamidoamine Complexes, Chem. Eur. J. 11 2005, 7448-7460.
M. Reiher, B. Le Guennic, B. Kirchner, Theoretical study of nitrogen reduction under ambient conditions, Inorg. Chem. 44 2005, 9640-9642.

Prof. Dr. M. Reiher was awarded the Docent prize of the Fonds der Chem. Industrie


Prof. Dr. M. Reiher won the Emmy-Noether-Habilitationspreis of the Friedrich-Alexander-University Erlangen

Prof. Dr. M. Reiher won the ADUC award of the Arbeitsgemeinschaft Deutscher Universitätsprofessoren für Chemie

Carmen Herrman received a Chemiefonds-Stipendium of the Stiftung Stipendien-Fonds des Verbandes der Chemischen Industrie in September 2004.

Dr. Johannes Neugebauer won the poster award for an excellent scientific poster presentation at the STC 2004

Infinite-order two-component electrons-only theory:

N2 reduction by electron transfer


Mode-Tracking: Selective Calculation of Targeted Vibrations


The Generalized DKH Transformation

Spin-Crossover Complexes with DFT

A C2v-Symmetric Barbaralane

Vibrational Spectra for large molecules


The B3LYP* density functional

The SEN method for hydrogen bonds


Finite nucleus effects on electronic structure


A new phosphorus allotrop
Breit interaction via Poisson's equation


Group - 13 Arduengo carbene analogues

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