Martí Gimferrer
@mgimferrer.bsky.social
Post-Doc at the Institut für Physikalische Chemie @uniGoettingen
Playing with chemical bonding, nuclear-quantum effects, and some reaction mechanisms
ORCID: 0000-0001-5222-2201
GS: https://scholar.google.com/citations?user=Ib8HIWoAAAAJ&hl=en
Playing with chemical bonding, nuclear-quantum effects, and some reaction mechanisms
ORCID: 0000-0001-5222-2201
GS: https://scholar.google.com/citations?user=Ib8HIWoAAAAJ&hl=en
Our work on (local) orbital decomposition of NCI and dispersion interaction densities (o-NCI and o-DID, respectively) has been published in @pccp.rsc.org! #chemsky
pubs.rsc.org/en/content/a...
Thank you everyone who contributed, most importantly
Xaiza and Maxime!🥳
pubs.rsc.org/en/content/a...
Thank you everyone who contributed, most importantly
Xaiza and Maxime!🥳
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), termed o-NCI and o-DID, respectively. Orbi...
pubs.rsc.org
June 10, 2025 at 9:22 AM
Our work on (local) orbital decomposition of NCI and dispersion interaction densities (o-NCI and o-DID, respectively) has been published in @pccp.rsc.org! #chemsky
pubs.rsc.org/en/content/a...
Thank you everyone who contributed, most importantly
Xaiza and Maxime!🥳
pubs.rsc.org/en/content/a...
Thank you everyone who contributed, most importantly
Xaiza and Maxime!🥳
Our last work with the Göttingen team is online in @chemicalscience.rsc.org! 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 🥳
@hasecke.bsky.social
pubs.rsc.org/en/content/a...
@hasecke.bsky.social
pubs.rsc.org/en/content/a...
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 methodologies have become popular over the last years, bu...
pubs.rsc.org
May 20, 2025 at 4:37 PM
Our last work with the Göttingen team is online in @chemicalscience.rsc.org! 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 🥳
@hasecke.bsky.social
pubs.rsc.org/en/content/a...
@hasecke.bsky.social
pubs.rsc.org/en/content/a...
New platform, new life!
But from the old one (and to prepare for new avenues soon)... Chemical bonding characterization using APOST-3D: Official release of the code in JCP, and runs in parallel!🥳🥳
pubs.aip.org/aip/jcp/arti...
But from the old one (and to prepare for new avenues soon)... Chemical bonding characterization using APOST-3D: Official release of the code in JCP, and runs in parallel!🥳🥳
pubs.aip.org/aip/jcp/arti...
APOST-3D: Chemical concepts from wavefunction analysis
Open-source APOST-3D software features a large number of wavefunction analysis tools developed over the past 20 years, aiming at connecting classical chemical c
pubs.aip.org
March 24, 2025 at 10:19 AM
New platform, new life!
But from the old one (and to prepare for new avenues soon)... Chemical bonding characterization using APOST-3D: Official release of the code in JCP, and runs in parallel!🥳🥳
pubs.aip.org/aip/jcp/arti...
But from the old one (and to prepare for new avenues soon)... Chemical bonding characterization using APOST-3D: Official release of the code in JCP, and runs in parallel!🥳🥳
pubs.aip.org/aip/jcp/arti...