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A little late but still wanted to share the first part of my contribution to the J.K.G. Watson special isssue: C8v4 - variational rovibrational calculations for linear molecules sciencedirect.com/science/articl…

And here's the second part: a retelling of the B11244 story. Combining a high level composite ab initio PES with C8v4 to provide accurate spectroscopic parameters for l-C3H+. The bottom line: spend a whole PhD to get one number right, would do again. sciencedirect.com/science/articl…

#BookSharing: "Vibrational Dynamics of Molecules" (edited by Prof Joel Bowman) presents concepts in #VibrationalDynamics & applications on the frontiers of research in #quantum chemistry. Read at doi.org/10.1142/12305 #compchem

Der unter TOP10 eingereichte Antrag wurde soeben mit deutlicher Mehrheit abgelehnt. Vielen Dank an alle Mitglieder, die anwesend waren und die Entscheidung auf eine breite Basis gestellt haben! #chemieistbunt

Der Antrag wurde mit deutlicher, mit sehr deutlicher Mehrheit abgelehnt. Damit gilt weiterhin der Leitfaden zu gendersensibler Sprache, den der VS im Dezember 2021 verabschiedet hat. gdch.de/diversity

First ever full dimensional anharmonic calculations of Ethanol via VSCF/VCI and semiclassical AS SCIVR calculations with the use of Machine-Learned CCSD(T) PES reveal significant mixing between the VSCF basis states due to Fermi resonance.The Journal of Physical Chemistry doi.org/10.1021/acs.jp…

Just out... Another step taken towards black-box determination of ab initio rovibrational spectroscopic parameters from accurate RVCI calculations. Uni Stuttgart A very nice cooperation with Dennis from Liedl Lab aip.scitation.org/doi/10.1063/5.…

What a nice way to close the year. We present a new high-dimensonal neural network potential for the formic acid dimer, validated by harmonic and anharmonic vibrational calculations. Nice cooperation between Uni Göttingen & ELTE - Eötvös Loránd University for BENCh RTG 🧪💻 pubs.rsc.org/en/content/art…

Now it is official BENCh goes into its second funding period. Looking forward to provide benchmark quality data from experimental and theoretical colaborations. BENCh RTG 🧪💻

Looking at thiirane through the lens of accurate vibrational structure calculations with VCI, iVCI and RVCI. And we teached iVCI to do intensities. Great work by John De Vos and nice cooperation UGent Uni Stuttgart Uni Göttingen BENCh RTG 🧪💻 authors.elsevier.com/c/1hNYF4xB1qiI…

This project goes back to 2014 during my Master: theoretical rovibrational spectroscopy of HCC- an elusive (interstellar) carbon chain anion. The paper provides accurate spectroscopic parameters which should help with experimental detection. BENCh RTG 🧪💻 mdpi.com/2408996

The HyDRA raises its many heads and many it were with more than 30 authors. We report results of a blind challenge on predicting water OH stretching frequency shifts in complexes with small organic molecules. BENCh RTG 🧪💻 @notherChemist pubs.rsc.org/en/content/art…

Starts tomorrow the Chemistry & Biology CrossTalks 2023. Looking forward an amazing day of science and fun between Pedro M. P. Gois, @notherChemist Alcarazo Lab, at the amazing Academia das Ciência de Lisboa @acadcienciaslx sites.ff.ulisboa.pt/goislab/crosst…

Quo vadis vibrational structure theory? From the Automated Calculation of Potential Energy Surfaces to Accurate Infrared Spectra. We take a look at the state of the art and ahead where the field could evolve and improve. The Journal of Physical Chemistry BENCh RTG 🧪💻 pubs.acs.org/doi/10.1021/ac…

A simple algorithm to relax proton positions and avoid biases in multicomponent calculations. Let the protons roam. @notherChemist go.acs.org/92h