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Research overview

The group focuses on the development of quantum chemistry models with universally trusted predictive power and their acceleration to routinely affordable simulation times. Using our record-fast programs, we also aim at the modeling and understanding of complicated molecular interactions and chemical reactions, which are not accessible with chemical accuracy via lower-cost alternative models.

See our Research page for more details. 

Postdoc/Ph.D./undergraduate positions and research projects are available (see Open positions). We would like to welcome multiple motivated applicants to join the team!

We gratefully acknowledge support by

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  • Multiple postdoc/Ph.D./undergraduate positions and research topics are available on the Open positions page. We would like to welcome motivated applicants to join the team!
  • We are grateful for a five year research grant awarded to the team by the European Research Council (ERC Starting grant: aCCuracy).
  • Balázs and Gergő both won 1st prize at the National Scientific Student’s Conference in 2023. Very well done, congratulations!
  • Gyula and József join as postdoctoral fellows to the ERC team and Balázs receives a full Ph.D. scholarship staying with us. Welcome everyone! 
  • Gergő wins 1st prize at the Physical and Analytical Chemistry session of the institute level Scientific Student’s Conference. Congratulations!
  • Balázs wins 1st prize and the only Rector's distinction at the Faculty level Scientific Student’s Conference. Congratulations!
  • Péter is thankful for the János Bolyai plaquette awarded by the Hungarian Academy of Sciences to 1 chemists per year for the outstanding research among the János Bolyai Fellowship holders under age 45. 
  • Our Nature Communications publication on puzzling molecular interactions in large suparmolecular complexes receives the publication of the year award in our university (BME) and the publication of the month highlight by the Hungarian Academy of Sciences.
  • We are grateful for a four year starting research grant awarded to the team by the Hungarian Research Fund. (OTKA FK of the National Research, Development, and Innovation Office)
  • The 2022 release of the MRCC program suite is out with a number of new quantum chemistry features. 
  • With Gergő we start to investigate surprisingly large uncertainties in organocatalytic reaction modeling.
  • Balázs joins the group and wins the New National Excellence Program scholarship for his excellent MSc research. Congratulations!
  • The group is grateful for the supercomputing access awarded via Partnership for Advanced Computing in Europe (PRACE) grants in the DECI-15 and DECI-17 rounds.
  • Péter is thankful for the Junior Prima Prize in Science of the Hungarian Academy of Sciences awarded to 10 young scientists and cca. 1 chemists per year under age 33. 
  • Bernát wins 2nd prize both at the faculty and national level Scientific Student’s Conference and gets a BSc degree with honors. Congratulations, well deserved!
  • Record-sized LNO-CCSD(T) computation for a 2300+ atom protein fragment and a smiley face depicting it made the cover of JCTC! :)
  • We begin to optimize a new integral-direct CCSD(T) code with László and the open-shell version of the CCSD(T) and then LNO-CCSD(T) codes with Bernát.