News
2024
Markus Reiher is part of the jury panel for external pageThe Quantum Mobility Questcall_made. 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 pagecollaborative papercall_made 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 pagedownloaded papers at J. Chem. Phys. in 2023call_made.
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 pageWellcome Leap Quantum for Biocall_made (Q4Bio) call of the Wellcome Trust (also check out the references at the end of that website where Refs. external pageiii)call_made and external pagev)call_made 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 pageMicrosoft announcementcall_made 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 pageJ. Chem. Phys.call_made 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 pagethis blog postcall_made.
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 pagePeerJ blogcall_made!
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 pageInternational Academy of Quantum Molecular Sciencecall_made.
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 pageWatch the talkscall_made from Markus Reiher, Leticia González, and Gabriel Merino given at the ChemPhysChem / ChemSystemsChem Joint Virtual Symposium on Computational Chemistry. You can also Downloaddownload the slides (PDF, 15.4 MB)vertical_align_bottom.
Watch the external pageKurzstrecke of Pierre M. Krausecall_made 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 pageQuantum Dynamics with the Time-Dependent Density Matrix Renormalization Groupcall_made, and Stefan Knecht's talk on "external pageMatrix Product States Approaches for the Whole Periodic Table of the Elementscall_made", both given at the Virtual Focus Workshop "Tensor product methods for strongly correlated molecular systems" in March 2021.
external pageListencall_made 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 pagepapercall_made 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 pageherecall_made!
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 pagefeature updatecall_made 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 pageUniversity of Bristolcall_made 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 pagepapercall_made 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 pageC&EN articlecall_made 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 pageherecall_made).
Read external pageour papercall_made on quantum system separation in JCP that became an Editor's pick.
See the external pagerecent lecturecall_made on chemical applications of quantum computing delivered by Prof. Reiher at the Institute for Pure and Applied Mathematics, UCLA.
Read the highlights in external pagePhysics Worldcall_made and external pageNature Catalysiscall_made 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 pageblog postcall_made 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 pagenews about Alan Aspuru-Guzik's start-up companycall_made 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 pageoutlookcall_made 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 pageChemical & Engineering Newscall_made and about the latest experimental advances in external pageChemistryWorldcall_made and and external pageIEEE Spectrumcall_made.
external pageChemistry Worldcall_made reports on our work on interactive immersion into virtual molecular worlds.
Read the external pageSwiss Science Concentrates report on light-activated photoredox catalysiscall_made, 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 pageTagesanzeigercall_made 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 pageNature Reviews Chemistrycall_made
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 pagecall_made
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"call_made 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 pagehttp://www.rsc.org/chemistryworld/2016/06/calculation-error-bar-estimate-dftcall_made
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 pagehttp://vimeo.com/114347846call_made
Second edition of 'Relativistic Quantum CHemistry' to appear in November:
DownloadNew update (PDF, 78 KB)vertical_align_bottom 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
DownloadRead the highlight on our hydrogenase + electric field paper (PDF, 67 KB)vertical_align_bottom 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 pagehttp://prospect.rsc.org/blogs/cw/2013/02/04/quantum-chemistry-takes-on-virtual-reality/call_made
Read the reports on our recent spinDFT paper online:
external pagehttp://www.nanowerk.com/news2/newsid=27767.phpcall_made
Read the ChemistryViews article on our paper on Real-Time Quantum Chemistry:
external pagehttp://www.chemistryviews.org/details/ezine/4244811/Feel_Your_Molecules_Reactions.htmlcall_made
DownloadRead the local report on the REHE2012 conference in Corrientes/Argentina (PDF, 1.6 MB)vertical_align_bottom (in Spanish).
Watch the discussion about the feasibility of quantum computing for chemical problems at Microsoft research.external pagehttps://research.microsoft.com/apps/video/dl.aspx?id=177462call_made
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 pagehttp://www.nature.com/nchem/journal/v5/n1/full/nchem.1533.htmlcall_made
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 pageOur recent work on spinDFT has been highlighted by ChemistryViewscall_made
external pageEBACQ12call_made
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 pageFREE ONLINE ACCESScall_made
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 pageHydrogenases and Oxygencall_made, 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 pageFREE ONLINE ACCESScall_made
Attend the workshop on entanglement based approaches in quantum chemistry external pagehttp://www.mpipks-dresden.mpg.de/~ebaqc12/call_made
See our review on the electronic energy S. Fux, M. Reiher, external pageElectron Density in Quantum Theorycall_made, 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 pageNew Electron Correlation Theories for Transition Metal Chemistrycall_made, 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 pageOn the emergence of molecular structurecall_made, 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 pageAn enquiry into theoretical bioinorganic chemistry: How heuristic is the character of present-day quantum chemical methods?call_made, Faraday Discus. 148 2011, 119-135
Our second paper on Haptic Quantum Chemistry came out M. P. Haag, K. H. Marti, M. Reiher, external pageGeneration of Potential Energy Surfaces in High Dimensions and their Haptic Explorationcall_made, 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.
DownloadDesigning Molecular Functionality: Challenges for Theoretical Approaches (PDF, 673 KB)vertical_align_bottom
21st - 25th August 2011, 47th Symposium for Theoretical Chemistry STC 2011
external pageModeling natural and artificial photosynthesiscall_made
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 pageTheoretical Raman optical activity study of the β domain of rat metallothioneincall_made, 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 pageComplete-Graph Tensor Network States: A New Fermionic Wave Function Ansatz for Moleculescall_made, New J. Phys. 12 2010, 103008
Hmd and [FeFe] hydrogenases are similar than one would expect at first sight:
M. Stiebritz, M. Reiher, external pageA Unifying Structural and Electronic Concept for Hmd and [FeFe] Hydrogenase Active Sitescall_made, 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
DownloadNew update (PDF, 63 KB)vertical_align_bottom 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
Tensor network methods for quantum chemistry
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 pageInverse Sandwich Complex with Ca(I) discoveredcall_made J. Am. Chem. Soc., 2009, 131 (8), pp 2977–2985
Reports by others on this work:
external pagehttp://www.rsc.org/chemistryworld/News/2009/February/20020901.aspcall_made
external pagehttp://www.organische-chemie.ch/chemie/2009mae/calcium.shtmcall_made
external pagehttp://www.internetchemie.info/news/2009/mar09/einwertiges-calcium.htmlcall_made
external pagehttp://www.analytica-world.com/news/d/97788/call_made
external pagehttp://www.laborpraxis.vogel.de/wissenschaft-forschung/articles/173317/call_made
external pageLocalizing normal modes in large moleculescall_made, J. Chem. Phys. 130 2009, 084106.
FREE ONLINE ACCESS
Monograph on Relativistic Quantum Chemistry
DownloadCorrections first edition (PDF, 78 KB)vertical_align_bottom
2008
Dr. Christoph Jacob external pagewins the Dick-Stufkens-Prizecall_made
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 pagePioneering DMRG study for transition metal complexescall_made
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 pageScience 318 2007, 1754-1757call_made
theory: M. Westerhausen, M. Gärtner, R. Fischer, J. Langer, L. Yu, M.Reiher, external pageChem. Eur. J. 13 2007, 6292-6309call_made
external pageDMRG quantum states decomposed in terms of electronic configurationscall_made
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 pageAngew. Chem. 146 2007, 1618-162call_made3.
2006
Arduengo-Carbene Analog with Boron:
experiment: Y. Segawa, M. Yamashita, K. Nozaki, external pageScience 314 2006, 113-115call_made
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 pageChirality-Induced Hydrogen-Bond Topology Switch: Tetrameric Methyl Lactate Clusters in the Gas Phasecall_made, 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 pageExact decoupling of the Dirac Hamiltonian. III. Molecular propertiescall_made, J. Chem. Phys. 124 2006, 064102.
A. Wolf, M. Reiher, external pageExact decoupling of the Dirac Hamiltonian. IV. Automated evaluation of molecular properties within the Douglas-Kroll-Hess theory up to arbitrary ordercall_made, 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 pageNitrogen Fixation under Mild Ambient Conditions. Part I. The Initial Dissociation/Association Step at Molybdenum Triamidoamine Complexescall_made, Chem. Eur. J. 11 2005, 7448-7460.
M. Reiher, B. Le Guennic, B. Kirchner, external pageTheoretical study of nitrogen reduction under ambient conditionscall_made, 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 pagetheorycall_made
external pageimplementationcall_made
external pageN2 reduction by electron transfercall_made
2003
external pageMode-Tracking: Selective Calculation of Targeted Vibrationscall_made
2002
external pageThe Generalized DKH Transformationcall_made
external pageSpin-Crossover Complexes with DFTcall_made
external pageA C2v-Symmetric Barbaralanecall_made
external pageVibrational Spectra for large moleculescall_made
2001
external pageThe B3LYP* density functionalcall_made
external pageThe SEN method for hydrogen bondscall_made
2000
external pageFinite nucleus effects on electronic structurecall_made
1999
external pageA new phosphorus allotropcall_made
external pageBreit interaction via Poisson's equationcall_made