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Martí Gimferrer

@mgimferrer

Post-Doc at the Institut für Physikalische Chemie @uniGoettingen
Göttingen, Germany mgimferrer.github.io Joined May 2012
218 Following 284 Followers 139 Posts

Latest posts 5

Martí Gimferrer @mgimferrer
Just published! @ampendas and I explored how NQEs impact real-space chemical bonding indicators. Spoiler: they do change much more than (at least me) expected! #Chembond #compchem

Specially dedicated to a friend and co-worker who left us too early 🕊️

pubs.aip.org/aip/jcp/articl…
pubs.aip.org On the impact of nuclear quantum effects on quantum chemical topology It is well established that nuclear quantum effects (NQEs) can significantly impact the structure and reactivity of molecules containing light nuclei, yet their
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Martí Gimferrer @mgimferrer
Now that is official... 🫠 Looking forward to working on the awarded "NEXT - Quantum Biology" project from the Volkswagen Foundation!

Detailed information in: mpinat.mpg.de/5177404/pr_2525
www.mpinat.mpg.de Controlling chemical reactions in enzymes The Volkswagen Foundation funds a joint project with nearly two million euros over the next five years focusing on the precision and efficiency of enzymatic reactions.
Martí Gimferrer @mgimferrer
Our work on (local) orbital decomposition of NCI and dispersion interaction densities (o-NCI and o-DID, respectively) has been published in @pccp!
pubs.rsc.org/en/content/art…
Thank you everyone who contributed, most importantly @XaizaA and @MaximeFERRER7🥳
pubs.rsc.org NCI orbital decomposition and critical comparison to local correlation schemes† In this study, we introduce novel orbital decomposition approaches for analyzing non-covalent interactions (NCIs) and dispersion interaction densities (DID
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Martí Gimferrer @mgimferrer
Our last work with the Göttingen team is online in @ChemicalScience! We explored the use of NEO-DFT for the computational simulation of anharmonic OH vibrational shifts, achieving surprisingly nice results at rather low computational cost 🥳

pubs.rsc.org/en/content/art…
pubs.rsc.org Accurate vibrational hydrogen-bond shift predictions with multicomponent DFT† In this work we explore the use of multicomponent methods for the computational simulation of anharmonic OH vibrational shifts. Multicomponent methodologie