News
2024
Our recent paper on lifelong machine learning potentials is featured in Jan Jensen's blog "external page Computational Chemistry Highlights".
After the first phase of Q4Bio by Wellcome Leap, we have just been informed that our team around Matthias Christandl has been accepted to proceed to phase 2. We are external page one of only 8 teams to achieve this milestone.
Marco Eckhoff won a poster award at the Symposium for Theoretical Chemistry in Braunschweig!
From September 11 - 13, we held the ETH-Microsoft Workshop on High-Throughput Computational Chemistry.
In August, we released SCINE Chemoton 4.0.0 and SCINE Heron 2.0.0 together with SCINE Puffin 2.0.0, SCINE ReaDuct 6.0.0, SCINE Sparrow 5.1.0, SCINE Swoose 2.1.0, SCINE autoCAS 2.3.1, SCINE Molassembler 3.0.0, SCINE XTB Wrapper 3.0.1, and SCINE Serenity Wrapper 3.1.0. Check it out at scine.ethz.ch!
We released SCINE autoCAS 2.3.0 and Swoose 2.0.0 in June. Learn more at scine.ethz.ch!
Markus Reiher is part of the jury panel for external page The Quantum Mobility Quest. The Airbus and BMW Group global Quantum Computing Challenge aims to tackle the most pressing challenges in aviation and automotive that have remained insurmountable for classical computers.
At the 63rd Sanibel Symposium, Nina Glaser was awarded the IBM-Zerner Graduate Student Award!
Our external page collaborative paper with Microsoft Quantum on Chemoton and SCINE implemented in the Azure cloud environment as the Azure Quantum Elements service autoRXN has been one of the most external page downloaded papers at J. Chem. Phys. in 2023.
In February, we released SCINE autoCAS 2.2.0. Check it out at scine.ethz.ch!
From January 16 to 18, we hosted the symposium "The Path of Quantum Chemistry into the 21st Century" to celebrate Prof. Roland Lindh's 65th birthday.
2023
Markus Reiher has been awarded the Heilbronner-Hueckel Lectureship 2023 by the GDCh (Society of German Chemists). He will deliver a series of three lectures at German universities in 2024.
On November 20, we released SCINE Chemoton 3.1.0 together with SCINE Puffin 1.2.0, SCINE ReaDuct 5.1.0, SCINE Sparrow 5.0.0, SCINE Molassembler 2.0.1, SCINE XTB Wrapper 3.0.0, and SCINE Serenity Wrapper 3.0.0. Check it out at scine.ethz.ch!
Nina Glaser and Paul Türtscher gave a demonstration of haptic quantum chemistry in the context of "Treffpunkt Science City", a public outreach program of ETH Zurich.
Nina Glaser has been awarded a prize for the best oral presentation at the SCS Fall Meeting 2023!
We, together with our collaborators at MIT and Copenhagen around Matthias Christandl, have been successful in the external page Wellcome Leap Quantum for Bio (Q4Bio) call of the Wellcome Trust (also check out the references at the end of that website where Refs. external page iii) and external page v) refer to our work with Microsoft Quantum). In the proposal awarded, we will work on specific pharmaceutical applications of quantum computing to benefit human health.
Thomas Weymuth gave a demonstration of haptic quantum chemistry at the "Finding Solutions Fair" which was held in the context of the International Chemistry Olympiad, hosted at ETH Zurich.
Katja-Sophia Csizi has won a poster award at the 17th International Congress of Quantum Chemistry!
Nina Glaser has a won a poster award on the ICQC 2023 Satellite Meeting on Strong Correlation in Molecules!
Watch the latest external page Microsoft announcement on the advancement of scientific discovery with Azure Quantum where our reaction mechanism exploration software Chemoton together with our graphical user interface Heron and our automated active orbital space selection algorithm autoCAS can be seen in action (also have a look at our common paper on the autoRXN workflow that orchestrates these calculations on the Azure cloud that was published earlier this year in external page J. Chem. Phys. and visit our software website on these apps: scine.ethz.ch).
On May 12, we released SCINE Chemoton 3.0.0 together with SCINE KiNetX 2.0.0, SCINE Art 1.0.0, SCINE Puffin 1.2.0, SCINE ReaDuct 5.0.0, SCINE Sparrow 4.0.0, SCINE Molassembler 2.0.0, SCINE XTB Wrapper 2.0.0, and SCINE Serenity Wrapper 2.0.0. Check it out at scine.ethz.ch!
In May, we released SCINE QCMaquis 3.1.3. Learn more about it on scine.ethz.ch!
Miguel Steiner was awarded one of the 2023 Chemistry Travel Awards by the Platform Chemistry of the Swiss Academy of Sciences together with the Swiss Chemical Society!
We released SCINE autoCAS 2.1.0 in February. Check it out at scine.ethz.ch!
In January, we released SCINE Kiwi 1.0.0!
2022
Read about our latest work on cloud-based quantum chemistry together with Microsoft Quantum and PNNL in external page this blog post.
In October, we released SCINE autoCAS 2.0.0. Check it out at scine.ethz.ch!
Marco Eckhoff received a postdoctoral fellowship from ETH Zurich in October 2022.
Version 2.2.0 of SCINE Chemoton has been released on September 23. Learn more at scine.ethz.ch!
Paul Türtscher has been awarded a prize for the best oral presentation at the SCS Fall Meeting 2022!
Our graphical user interface, SCINE Heron, was released on August 31. For more details, see scine.ethz.ch!
On August 12, we released SCINE Chemoton 2.1.0 alongside SCINE Puffin 1.1.0, SCINE ReaDuct 4.1.0, SCINE Sparrow 3.1.0, SCINE Molassembler 1.2.1, SCINE XTB Wrapper 1.0.2, and SCINE Serenity Wrapper 1.0.1. Check it out at scine.ethz.ch!
Katja-Sophia Csizi and Max Mörchen both won a poster award at WATOC in Vancouver, Canada! Read their interview on the external page PeerJ blog!
We released SCINE Chemoton 2.0.0 together with SCINE Puffin 1.0.0, SCINE ReaDuct 4.0.0, SCINE Sparrow 3.0.1, SCINE Molassembler 1.2.0, SCINE XTB Wrapper 1.0.1, and SCINE Serenity Wrapper 1.0.0. For more details, see scine.ethz.ch!
Markus Reiher has been elected as member to the external page International Academy of Quantum Molecular Science.
In June, we released version 1.1.1 of SCINE autoCAS. Learn more at scine.ethz.ch!
SCINE KiNetX 1.0.0 has been released in April. Check it out at scine.ethz.ch!
In March, we released SCINE autoCAS 1.1.0. Learn more at scine.ethz.ch!
2021
In December, we released SCINE Swoose 1.0.0 together with SCINE ReaDuct 3.0.0, SCINE Sparrow 3.0.0, SCINE Molassembler 1.1.0, and SCINE XTB Wrapper 1.0.0. Check it out at scine.ethz.ch!
Charlotte Müller was the runner-up for the best poster presentation in computational chemistry at the Swiss Chemical Society Fall Meeting in September.
external page Watch the talks from Markus Reiher, Leticia González, and Gabriel Merino given at the ChemPhysChem / ChemSystemsChem Joint Virtual Symposium on Computational Chemistry. You can also Download download the slides (PDF, 15.4 MB).
Watch the external page Kurzstrecke of Pierre M. Krause to see Mai Thi Nguyen-Kim say "Wenn man den Witz finden möchte, muss man bei der Quantenchemie gucken" (21:14 min).
Watch Alberto Baiardi's talk about external page Quantum Dynamics with the Time-Dependent Density Matrix Renormalization Group, and Stefan Knecht's talk on "external page Matrix Product States Approaches for the Whole Periodic Table of the Elements", both given at the Virtual Focus Workshop "Tensor product methods for strongly correlated molecular systems" in March 2021.
external page Listen to some latest developments on quantum computing for chemistry.
2020
Miguel Steiner was awared the Förderungspreis für Chemie 2020 from the Austrian chemical society for his Master thesis entitled "Automatic Exploration of Reaction Mechanisms" in November.
In November, we released SCINE Molassembler 1.0.0. Check it out at scine.ethz.ch!
Jonny Proppe was awarded the IBM Research Prize 2020 at this year's ETH-Tag for his excellent PhD thesis.
Our external page paper on the new transcorrelated density matrix renormalization group method has become an Editor's Pick at JCP.
Robin Feldmann has been awarded with a Guenthard PhD Fellowship of the Laboratory of Physical Chemistry.
Watch our new video demonstrating SCINE Chemoton external page here!
Stephanie Grimmel won an award for the best poster presentation in computational chemistry at the Swiss Chemical Society Fall Meeting in August.
We released SCINE Sparrow 2.0.1 in June. Check it out at scine.ethz.ch!
In April 2020, we released SCINE Sparrow 2.0.0 and SCINE ReaDuct 2.0.0. Both packages come with many exciting new features and improvements. Find out more about it at scine.ethz.ch!
2019
Stefan Knecht has been awarded the Nernst-Haber-Bodenstein prize 2020 by the German Bunsen Gesellschaft.
Miguel Steiner won the "Nachwuchspreis für wissenschaftliche Forschung für Studierende der Universität Innsbruck und der Medizinischen Universität Innsbruck 2019" in November 2019.
Read the latest external page feature update on the current status of quantum computing in chemistry by Gabriel Popkin.
Markus Reiher delivers the Ede Kapuy Memorial Lecture at ELTE Eötvös Loránd University in Budapest in November.
Our first patent "Providing Real-Time Feedback to a User From States of a Model Physical System via a Surrogate Function" (European Patent No. 3338148) has been awarded by the European Patent Office.
Francesco Bosia won the Runner-up prize for the for best poster presentation in Computational Chemistry at the SCS Fall Meeting 2019 on September 06, 2019.
In July, Alberto Baiardi was awarded "Del Re Prize" of the Italian Chemical Society for this year's best PhD thesis in Theoretical Chemistry.
Stefan Gugler won a poster award sponsored by Physical Chemistry Chemical Physics at MQM 2019 in Heidelberg, July 2019.
Read the articles of ETH and the external page University of Bristol about our collaborative work with the group of David Glowacki at the University of Bristol on the combination of Virtual Reality and Real-Time Quantum Chemistry to train Machine Learning models for chemical reactivity studies, which has become and Editor's Choice paper in the Journal of Physical Chemistry of the ACS.
Jan Unsleber won the "Evonik Preis 2019" for his outstanding PhD thesis in January 2019.
2018
Read our external page paper on the massive exploration of complex reaction networks that has become an Editor's choice article.
Listen to Markus Reiher's Löwdin Lectures at Uppsala University:
Read the external page C&EN article about Stefan Knecht's U2 work.
Read the ETH article on Stefan Knecht's bonding analysis of the U2 molecule.
Markus Reiher was awarded the Credit Suisse Award for Best Teaching 2018 (check out a photo external page here).
Read external page our paper on quantum system separation in JCP that became an Editor's pick.
See the external page recent lecture on chemical applications of quantum computing delivered by Prof. Reiher at the Institute for Pure and Applied Mathematics, UCLA.
Read the highlights in external page Physics World and external page Nature Catalysis about our collaboration with the Hilvert and Jeschke groups of ETH on the characterization of an unusual carbenoid species in a designed metalloenzyme variant.
Read Jan Jensen's external page blog post about our error-controlled exploration of chemical structure space and reaction networks.
Alberto Baiardi received a postdoctoral fellowship from ETH Zurich in July 2018.
Christoph Brunken received a Kekulé Fellowship of the Stiftung Stipendien-Fonds des Verbandes der Chemischen Industrie in July 2018.
Alain Vaucher was awarded the IBM Research Prize for his outstanding PhD thesis.
Alberto Baiardi won one of the poster awards sponsored by the Journal of Chemical Physics at ICQC 2018 in Menton on June 22.
Read the latest external page news about Alan Aspuru-Guzik's start-up company on software development for quantum computers.
Andrea Muolo won the prize for the best poster at the conference "Anharmonicity in Medium-Sized Molecules and Clusters" in Budapest, April 2018.
Markus Reiher was awarded the Per-Olov Löwdin Lectureship 2018 of Uppsala University in Sweden, which he will deliver on November 15 and 16, 2018.
Read the new external page outlook by Philip Ball on the coming age of quantum computing.
2017
Read about the latest news on how chemistry could become the first important field of applications of quantum computing in external page Chemical & Engineering News and about the latest experimental advances in external page ChemistryWorld and and external page IEEE Spectrum.
external page Chemistry World reports on our work on interactive immersion into virtual molecular worlds.
Read the external page Swiss Science Concentrates report on light-activated photoredox catalysis, a collaboration with our experimental colleague Prof. Kilian Muniz (ICIQ, Tarragona) and his group.
Read about our paper on the feasibility of quantum computing for elucidating chemical reaction mechanisms in external page Tagesanzeiger and ETH News.
Leon Freitag won one of the poster awards at WATOC 2017 in Munich on September 1.
Read about our paper on the elucidation of reaction mechanisms by future quantum computers in external page Nature Reviews Chemistry
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.
2016
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)external page
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 paper external page "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.
external page http://www.rsc.org/chemistryworld/2016/06/calculation-error-bar-estimate-dft
Tamara Husch is one of the selected PhD students to win a "2016 Chemistry Travel Award" by SCNAT, SCS and SSFC.
2015
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.
2014
Moritz Haag presents our work on Real-Time Quantum Chemistry at the Falling Walls Lab 2014 in Berlin.external page http://vimeo.com/114347846
Second edition of 'Relativistic Quantum CHemistry' to appear in November:
Download 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.
2013
Florian Krausbeck won the ETH Medal for his Masterthesis
Download 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:
external page http://prospect.rsc.org/blogs/cw/2013/02/04/quantum-chemistry-takes-on-virtual-reality/
Read the reports on our recent spinDFT paper online:
external page http://www.nanowerk.com/news2/newsid=27767.php
Read the ChemistryViews article on our paper on Real-Time Quantum Chemistry:
external page http://www.chemistryviews.org/details/ezine/4244811/Feel_Your_Molecules_Reactions.html
Download 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.external page https://research.microsoft.com/apps/video/dl.aspx?id=177462
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: external page http://www.nature.com/nchem/journal/v5/n1/full/nchem.1533.html
2012
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
external page Our recent work on spinDFT has been highlighted by ChemistryViews
external page EBACQ12
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 external page 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, external page 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 external page FREE ONLINE ACCESS
Attend the workshop on entanglement based approaches in quantum chemistry external page http://www.mpipks-dresden.mpg.de/~ebaqc12/
See our review on the electronic energy S. Fux, M. Reiher, external page 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
2011
See our discussion of novel tensor-network-based electronic structure methods K. H. Marti, M. Reiher, external page 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, external page 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, external page 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, external page 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.
Download Designing Molecular Functionality: Challenges for Theoretical Approaches (PDF, 673 KB)
21st - 25th August 2011, 47th Symposium for Theoretical Chemistry STC 2011
external page Modeling natural and artificial photosynthesis
from 7 March 2011 through 11 March 2011
2010
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, external page 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, external page 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, external page 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
Download 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:
http://www.lpc.ethz.ch/richard-ernst-lecture/2010
http://www.multimedia.ethz.ch/speakers/ernst
Dr. Christoph Jacob left the group to take up a position as an independent researcher at the Karlsruhe Institute of Technology (KIT)
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
external page Inverse Sandwich Complex with Ca(I) discovered J. Am. Chem. Soc., 2009, 131 (8), pp 2977–2985
Reports by others on this work:
external page http://www.rsc.org/chemistryworld/News/2009/February/20020901.asp
external page http://www.organische-chemie.ch/chemie/2009mae/calcium.shtm
external page http://www.internetchemie.info/news/2009/mar09/einwertiges-calcium.html
external page http://www.analytica-world.com/news/d/97788/
external page http://www.laborpraxis.vogel.de/wissenschaft-forschung/articles/173317/
external page Localizing normal modes in large molecules, J. Chem. Phys. 130 2009, 084106.
FREE ONLINE ACCESS
2008
Dr. Christoph Jacob external page wins the Dick-Stufkens-Prize
Konrad Marti wins the ETH Medal
Konrad Marti wins the WATOC 2008 Poster Prize
Karin Kiewisch was awarded the SCS Mettler Toledo Award for best oral presentation
external page Pioneering DMRG study for transition metal complexes
external page Raman Optical Activity calculations now possible for molecules with about 500 atoms
2007
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, external page Science 318 2007, 1754-1757
theory: M. Westerhausen, M. Gärtner, R. Fischer, J. Langer, L. Yu, M.Reiher, external page Chem. Eur. J. 13 2007, 6292-6309
external page 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, external page Angew. Chem. 146 2007, 1618-1623.
2006
Arduengo-Carbene Analog with Boron:
experiment: Y. Segawa, M. Yamashita, K. Nozaki, external page 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, external page 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, external page Exact decoupling of the Dirac Hamiltonian. III. Molecular properties, J. Chem. Phys. 124 2006, 064102.
A. Wolf, M. Reiher, external page 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.
2005
A detailed picture of Schrock's dinitrogen reducing molybdenum catalyst working under mild and ambient conditions
B. Le Guennic, B. Kirchner, M. Reiher, external page 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, external page 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
2004
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:
external page theory
external page implementation
external page N2 reduction by electron transfer
2003
external page Mode-Tracking: Selective Calculation of Targeted Vibrations
2002
external page The Generalized DKH Transformation
external page Spin-Crossover Complexes with DFT
external page A C2v-Symmetric Barbaralane
external page Vibrational Spectra for large molecules
2001
external page The B3LYP* density functional
external page The SEN method for hydrogen bonds
2000
external page Finite nucleus effects on electronic structure
1999
external page A new phosphorus allotrop
external page Breit interaction via Poisson's equation