Institute of Molecular Physical Science (IMPS), ETH Zurich

Transferring Knowledge from MM to QM: A Graph Neural Network-Based Implicit Solvent Model for Small Organic Molecules The conformational ensemble of a molecule is strongly influenced by the surrounding environment. Correctly modeling the effect of any given environment is, hence, of pivotal importance in computationa...

Read the innovative article "Transferring Knowledge from MM to QM: A Graph Neural Network-Based Implicit Solvent Model for Small Organic Molecules" by Paul Katzberger, Felix Pultar, and Professor Sereina Riniker in the Journal of Chemical Theory and Computation:
pubs.acs.org/doi/10.1021/...

100 years of #quantum mechanics

#OnThisDay in 1925, in a letter to Wolfgang Pauli, Werner Heisenberg revealed his new ideas, which were to revolutionise physics.

Read more: home.cern/news/news/ph...

Precision Spectroscopy Reaffirms Gap Between Theory and Experiment New physics may explain discrepant values for the ionization energy of a metastable state of helium.

(3/3) Read a summary in Viewpoint Physics: physics.aps.org/articles/v18...

Read the full article in Physical Review Letters: journals.aps.org/prl/abstract...

@apsphysics.bsky.social

(2/3) The disagreement is puzzling because the calculations feature converged relativistic and quantum-electrodynamics corrections as well as finite-nuclear-size and nuclear-polarization effects.

(1/3) In a series of high-precision experiments, Gloria Clausen and Professor Frédéric Merkt showed a 9 sigma discrepancy between theory and experiment in the ionization energy of the metastable triplet state of helium-3.

(2/2) Co-authors from IMPS @ethz.ch: Thomas Weymuth, Moritz Bensberg, Raphael T. Husistein, Mihael Erakovic and Marco Eckhoff and Professor Markus Reiher.

(1/2) "How to use quantum computers for biomolecular free energies" - Read the latest publication by a team of quantum researchers from @ucph.bsky.social, @mit.edu and @novonordisk.bsky.social and @ethz.ch - including these members of the Institute of Molecular Physical Science (IMPS) @ethz.ch :

Read about the TOL on the LinkedIn page of the Department of Chemistry and Applied Biosciences (D-CHAB): www.linkedin.com/posts/eth-d-...

Efficient Multistate Free-Energy Calculations with QM/MM Accuracy Using Replica-Exchange Enveloping Distribution Sampling Calculating free-energy differences using molecular dynamics (MD) simulations is an important task in computational chemistry. In practice, the accuracy of the results is limited by model approximatio...

Read the latest article by DomenPregeljc, Ramon Hügli, and Professor Sereina Riniker about "Efficient Multistate Free-Energy Calculations with QM/MM Accuracy Using Replica-Exchange Enveloping Distribution Sampling":
pubs.acs.org/doi/10.1021/...

Hier geht es zum Bericht der begeisterten Klasse: www.ksmg.ch/nachricht-le...

Schulklasse auf Campus Hönggerberg

Besuch der Kreisschule Mittelgösgen bei Professor Roland Riek und seiner Forschungsgruppe: Die Klasse P2c erhielt Einblick in den Alltag der Professor:innen, Forscher:innen und Student:innen an der ETH, durfte verschiedene Experimente im Labor durchführen und an einer Chemievorlesung teilnehmen.

Eschenmoser Symposium 2025

✨TODAY: Don't miss the "Organic Chemistry Frontiers Symposium" in celebration of Albert Eschenmoser's 100th birthday, organized by the Laboratory of Organic Chemistry at the Department of Chemistry and Applied Biosciences at @ethz.ch!
For further information: chab.ethz.ch/en/research/...

Hilfsassistent:in für Vorlesung in Physikalischer Chemie (m/w/d)

📣⚡Wir suchen Hilfsassistent:innen für die Vorlesung "Physikalische Chemie IV: Magnetische Resonanz" im Herbstsemester 2025 !
Weitere Informationen hier: jobs.ethz.ch/job/view/JOP...
Und hier: chab.ethz.ch/forschung/in...

@chemistryworld.com

Microwaves’ non-thermal effects on a chemical reaction demonstrated for first time Molecular beam experiments shift reaction rate by manipulating reactant's quantum state

Read also the article in Chemistry World ⚡
www.chemistryworld.com/news/microwa...

Teaching Assistant for a Bridging Course Project in Refugee Camps

WANTED: Teaching Assistant for Bridging Course Project in Refugee Camps !
Details in the job ad: jobs.ethz.ch/job/view/JOP...

Tag der offenen Laboratorien (TOL) Seit 2012 lädt das Departement für Chemie und Angewandte Biowissenschaften (D-CHAB) einmal jährlich zum „Tag der offenen Laboratorien

(3/3) Programm und Anmeldung: chab.ethz.ch/outreach/oef...

(2/3) Unter anderem mit Vortrag von Prof. Sereina Riniker zu "Molekulardymanik: Trickfilme mit Atomen" und mit Laborstationen der physikalischen Chemie zu "Big magnets - zu Besuch bei den weltstärksten Dauermagneten" und "Wie man Aerosole mit Lasern einfängt und schweben lässt"!

Flyer zum Tag der offenen Laboratorien

(1/3) "Tag der offenen Laboratorien" für Lehrpersonen und Schüler:innen am 4. Juni 2025 im D-CHAB, ETH Zürich (@ethzurich.bsky.social) !

Read the recent study⚡“Cavity Design for a High-Power, Frequency-Agile 198 GHz Gyrotron”⚡of Marthe Millen, Ioannis Pagonakis, Jérémy Genoud, Lea Marti, Nicholas Alaniva, Snaedis Björgvinsdóttir, Steven Craig, Mark Henderson, Jean-Philippe Hogge, Alexander Barnes:

ieeexplore.ieee.org/document/109...

Quantum Mechanics in Zurich Zurich has a prominent place in the history of quantum science. We profile a few of the protagonists who shaped the field over the past century — with many more stories yet to be told.

Today, April 14, is #WorldQuantumDay and 2025 is the International Year of Quantum Science and Technology. A good opportunity to look at the history of quantum science in Zurich and get to know some of the most prominent protagonists: qc.ethz.ch/the-center/q...

Rapid Access to Small Molecule Conformational Ensembles in Organic Solvents Enabled by Graph Neural Network-Based Implicit Solvent Model Understanding and manipulating the conformational behavior of a molecule in different solvent environments is of great interest in the fields of drug discovery and organic synthesis. Molecular dynamics (MD) simulations with solvent molecules explicitly present are the gold standard to compute such conformational ensembles (within the accuracy of the underlying force field), complementing experimental findings and supporting their interpretation. However, conventional methods often face challenges related to computational cost (explicit solvent) or accuracy (implicit solvent). Here, we showcase how our graph neural network (GNN)-based implicit solvent (GNNIS) approach can be used to rapidly compute small molecule conformational ensembles in 39 common organic solvents reproducing explicit-solvent simulations with high accuracy. We validate this approach using nuclear magnetic resonance (NMR) measurements, thus identifying the conformers contributing most to the experimental observable. The method allows the time required to accurately predict conformational ensembles to be reduced from days to minutes while achieving results within one kBT of the experimental values.

Read the latest publication of the Riniker group by Paul Katzberger, Lea Hauswirth, Antonia Kuhn, Greg Landrum (@greglandrum.bsky.social) and Professor Sereina Riniker:

pubs.acs.org/doi/10.1021/...

Microwave-Controlled Cold Chemistry The heating effect of microwaves has long been used to accelerate reactions. A new experiment shows that microwaves can also excite molecules into a less reactive state.

(5/5) Read the full article in Physical Review Letters: journals.aps.org/prl/abstract...

Microwaves Can Suppress Chemical Reactions The heating effect of microwaves has long been used to accelerate reactions. A new experiment shows that microwaves can also excite molecules into a less reactive state.

(4/5) See the Highlight in Viewpoint in Physics: physics.aps.org/articles/v18...

(3/5) This discovery provides evidence of the nonthermal influence of microwaves on chemical processes and opens a path towards controlling chemical reactivity and understanding them more deeply.

(2/5) In a study of the He+ + CO -> He + C+ + O reaction at temperatures near 0 K, Fernanda B. V. Martins, Hansjürg Schmutz, Josef A. Agner, Valentina Zhelyazkova and Frédéric Merkt show that microwaves can also excite molecules into a less reactive state.

(1/5) Microwaves effects beyond heating:
The heating effect of microwaves has long been used to accelerate reactions.