News

2024

Markus Reiher is part of the jury panel for external pageThe 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 pagecollaborative 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 pagedownloaded 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 pageWellcome Leap Quantum for Bio (Q4Bio) call of the Wellcome Trust (also check out the references at the end of that website where Refs. external pageiii) and external pagev) 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 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 pageJ. 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 pagethis 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 pagePeerJ 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 pageInternational 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 pageWatch the talks 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).

Watch the external pageKurzstrecke 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 pageQuantum Dynamics with the Time-Dependent Density Matrix Renormalization Group, and Stefan Knecht's talk on "external pageMatrix 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 pageListen 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 pagepaper 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 pagehere!

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 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 pageUniversity 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 pagepaper 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 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 pagehere).

Read external pageour paper on quantum system separation in JCP that became an Editor's pick.

See the external pagerecent 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 pagePhysics World and external pageNature 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 pageblog 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 pagenews 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 pageoutlook 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 News and about the latest experimental advances in external pageChemistryWorld and and external pageIEEE Spectrum.

external pageChemistry World reports on our work on interactive immersion into virtual molecular worlds.

Read the external pageSwiss 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 pageTagesanzeiger and ETH News.

Leon Freitag won one of the poster awards at WATOC 2017 in Munich on September 1.

external pageRead Philip Ball's feature on quantum computing in quantum chemistry that also discusses some of our work.

Read about our paper on the elucidation of reaction mechanisms by future quantum computers in external pageNature 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.

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

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.

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

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 pagehttp://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.

external pageRead 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

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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.

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2014

Moritz Haag presents our work on Real-Time Quantum Chemistry at the Falling Walls Lab 2014 in Berlin.external pagehttp://vimeo.com/114347846

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

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2013

Florian Krausbeck won the ETH Medal for his Masterthesis

DownloadRead 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 pagehttp://prospect.rsc.org/blogs/cw/2013/02/04/quantum-chemistry-takes-on-virtual-reality/

Read the reports on our recent spinDFT paper online:
external pagehttp://www.nanowerk.com/news2/newsid=27767.php

external pagehttp://www.rdmag.com/news/2012/11/spin-paper-closes-knowledge-gap-density-functional-theory

Read the ChemistryViews article on our paper on Real-Time Quantum Chemistry:
external pagehttp://www.chemistryviews.org/details/ezine/4244811/Feel_Your_Molecules_Reactions.html

DownloadRead 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 pagehttps://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 pagehttp://www.nature.com/nchem/journal/v5/n1/full/nchem.1533.html

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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 ChemistryViews

external pageEBACQ12
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 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 pageHydrogenases 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 pageFREE ONLINE ACCESS

Attend the workshop on entanglement based approaches in quantum chemistry external pagehttp://www.mpipks-dresden.mpg.de/~ebaqc12/

See our review on the electronic energy S. Fux, M. Reiher, external pageElectron 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

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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 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 pageOn 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 pageAn 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 pageGeneration 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

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

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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 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 pageComplete-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 pageA 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

DownloadNew 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

Enlarged view: Richard R. Ernst Lecture 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

external pageMarch 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)

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2009

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)

Enlarged view: AKIRA 3.4.0

 

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 pageLocalizing normal modes in large molecules, J. Chem. Phys. 130 2009, 084106.
FREE ONLINE ACCESS

Bookcover

Monograph on Relativistic Quantum Chemistry

DownloadCorrections first edition (PDF, 78 KB)

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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, 1754-1757
theory: M. Westerhausen, M. Gärtner, R. Fischer, J. Langer, L. Yu, M.Reiher, external pageChem. Eur. J. 13 2007, 6292-6309
external pageDMRG quantum states decomposed in terms of electronic configurations

SNF_Version4.0.0

Out now:

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

Enlarged view: cover_angewchem

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, 1618-1623.

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2006

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

Enlarged view: frontcover_angewchem

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 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 pageExact decoupling of the Dirac Hamiltonian. III. Molecular properties, 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 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 pageNitrogen 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 pageTheoretical 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 pagetheory
external pageimplementation
external pageN2 reduction by electron transfer

2003

external pageMode-Tracking: Selective Calculation of Targeted Vibrations

2002

external pageThe Generalized DKH Transformation

external pageSpin-Crossover Complexes with DFT

external pageA C2v-Symmetric Barbaralane

external pageVibrational Spectra for large molecules

2001

external pageThe B3LYP* density functional

external pageThe SEN method for hydrogen bonds

2000

external pageFinite nucleus effects on electronic structure

1999

external pageA new phosphorus allotrop
external pageBreit interaction via Poisson's equation

1998

external pageGroup - 13 Arduengo carbene analogues

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