Mariana Rossi
@mahrossi.bsky.social
Brazilian, mother, scientist. Living in Hamburg. Surviving in science ;-)
Reposted by Mariana Rossi
I wonder if I should post more routinely that we do have monthly video meetings for anyone in the @fhi-aims.bsky.social community.
The next one is tomorrow, Nov 12, 8:30 am EST. Time and coordinates are routinely posted in the Slack workspace.
#compchemsky (in case any FHI-aims users are there)
The next one is tomorrow, Nov 12, 8:30 am EST. Time and coordinates are routinely posted in the Slack workspace.
#compchemsky (in case any FHI-aims users are there)
November 11, 2025 at 1:44 PM
I wonder if I should post more routinely that we do have monthly video meetings for anyone in the @fhi-aims.bsky.social community.
The next one is tomorrow, Nov 12, 8:30 am EST. Time and coordinates are routinely posted in the Slack workspace.
#compchemsky (in case any FHI-aims users are there)
The next one is tomorrow, Nov 12, 8:30 am EST. Time and coordinates are routinely posted in the Slack workspace.
#compchemsky (in case any FHI-aims users are there)
Reposted by Mariana Rossi
For anyone near the Research Triangle (North Carolina): The groups of Yosuke Kanai and ours will be organizing a Theory Training Workshop - primarily intended for incoming graduate students or postdoc but open to anyone (subject to capacity):
hybrid3.duke.edu/workshops/20...
#chemsky #compchemsky
hybrid3.duke.edu/workshops/20...
#chemsky #compchemsky
2025 HybriD3 Materials Theory Training Workshop
The 2025 HybriD3 Theory Training Workshop will be held at Duke University on November 21 and 22, 2025. The workshop is aimed at graduate students and postdocs entering the field; senior undergraduate ...
hybrid3.duke.edu
October 4, 2025 at 1:46 PM
For anyone near the Research Triangle (North Carolina): The groups of Yosuke Kanai and ours will be organizing a Theory Training Workshop - primarily intended for incoming graduate students or postdoc but open to anyone (subject to capacity):
hybrid3.duke.edu/workshops/20...
#chemsky #compchemsky
hybrid3.duke.edu/workshops/20...
#chemsky #compchemsky
Reposted by Mariana Rossi
Super visit of Alexandre this week with good weather for an evening with the group at Elbstrand!
September 6, 2025 at 3:38 PM
Super visit of Alexandre this week with good weather for an evening with the group at Elbstrand!
We got to see how ("quasi"-)single hydrogen and deuterium molecules vibrate and how incredibly sensitive these vibrations are to perturbations of their local environment. A beautiful story of nuclear motion, quantum effects and impressive spatial resolution for vibrational spectroscopy.
Picometric Spectroscopy of Hydrogen Molecule in Atomic-Scale Cavity
www.mpsd.mpg.de
May 21, 2025 at 5:58 PM
We got to see how ("quasi"-)single hydrogen and deuterium molecules vibrate and how incredibly sensitive these vibrations are to perturbations of their local environment. A beautiful story of nuclear motion, quantum effects and impressive spatial resolution for vibrational spectroscopy.
And it all ended with a perfect stay at Palo Alto, visiting Stanford, being hosted by Tom Markland and his group, and getting to know all that is going on in the group of Felipe da Jornada. Exciting stuff!!
April 7, 2025 at 7:30 PM
And it all ended with a perfect stay at Palo Alto, visiting Stanford, being hosted by Tom Markland and his group, and getting to know all that is going on in the group of Felipe da Jornada. Exciting stuff!!
Seeing the Berkeley campus for the first time was great! Forgot to take a photo with @limmerlab.bsky.social and @chengbingqing.bsky.social because we had such a good time. Got a bonus tour of the molecular foundry with Archana Raja (not in bsky?). Really great!
April 3, 2025 at 1:50 PM
Seeing the Berkeley campus for the first time was great! Forgot to take a photo with @limmerlab.bsky.social and @chengbingqing.bsky.social because we had such a good time. Got a bonus tour of the molecular foundry with Archana Raja (not in bsky?). Really great!
Stunning time visiting Duke University and UNC this week. Ready for the next part of the US tour!
March 30, 2025 at 8:15 AM
Stunning time visiting Duke University and UNC this week. Ready for the next part of the US tour!
First stop: Durham, NC!
March 24, 2025 at 6:16 AM
First stop: Durham, NC!
#compchem and it is out!
Super fast review in J Phys Chem Lett @pubs.acs.org and check it out: doi.org/10.1021/acs....
Andrea killed this, also showing that the LODE long range descriptors are essential to capture a very basic scaling law of the polarizability of metallic nanoparticles with size.
Andrea killed this, also showing that the LODE long range descriptors are essential to capture a very basic scaling law of the polarizability of metallic nanoparticles with size.
February 27, 2025 at 3:31 PM
#compchem and it is out!
Time to advertise some recent work! In work led by Alex Neef, in the group of Ralph Ernstorfer, + many collaborators, we nailed down a neat relationship between the character of the frontier orbitals of molecular crystals and dynamical disorder that impacts charge mobility. arxiv.org/abs/2412.06030
February 12, 2025 at 9:07 AM
Together with Aki Shiotari, Takashi Kumagai, + collabs, we explain the essential role of vdW interactions and nuclear quantum effects on the observed "single-molecule" tip-enhanced Raman vibrational spectra of physisorbed H2 and D2 molecules. Updated version soon out. arxiv.org/abs/2411.10994
February 12, 2025 at 9:06 AM
Ever wondered about non-Markovian friction effects in hydrogen diffusion at metal surfaces - including nuclear quantum effects? George Trenins figured out how to do it efficiently and explained some experimental observations.
arxiv.org/abs/2412.15014
arxiv.org/abs/2412.15014
February 12, 2025 at 9:05 AM
For some machine-learning magic, check out this work with many collaborators, where we reassess (and fix) all the equivariance constraints in predicting electronic density responses, arriving at a super efficient + accurate GPR framework! arxiv.org/abs/2501.11019
February 12, 2025 at 9:05 AM
And what about ML for equilibrium and non-equilibrium molecular dynamics with electric fields? A simple modification figured by Elia Stocco to allow for multi-valued dipoles leads to a general framework for molecules, solids and liquids. Cool application results!
arxiv.org/abs/2502.02413
arxiv.org/abs/2502.02413
February 12, 2025 at 9:05 AM
Reposted by Mariana Rossi
The recordings of our recent FHI-aims webinar and hands-on session are now online: youtube.com/playlist?lis...
Thank you to our great speakers, Mariana Rossi (@mahrossi.bsky.social) and Alexandre Tkatchenko, as well as everyone who joined and participated in the lively Q&A and hands-on session!
Thank you to our great speakers, Mariana Rossi (@mahrossi.bsky.social) and Alexandre Tkatchenko, as well as everyone who joined and participated in the lively Q&A and hands-on session!
Webinar on Advanced Electronic Structure Methods for Battery Design and Vibrational Spectroscopy - YouTube
youtube.com
February 11, 2025 at 3:25 PM
The recordings of our recent FHI-aims webinar and hands-on session are now online: youtube.com/playlist?lis...
Thank you to our great speakers, Mariana Rossi (@mahrossi.bsky.social) and Alexandre Tkatchenko, as well as everyone who joined and participated in the lively Q&A and hands-on session!
Thank you to our great speakers, Mariana Rossi (@mahrossi.bsky.social) and Alexandre Tkatchenko, as well as everyone who joined and participated in the lively Q&A and hands-on session!
Snow in Hamburg is always nice :-)
January 4, 2025 at 3:45 PM
Snow in Hamburg is always nice :-)
A very happy Christmas to everyone!
December 25, 2024 at 5:43 PM
A very happy Christmas to everyone!
Starting the Xmas journey. One flight cancelled, a new super short connection, and luggage check in with mega anxiety moments. The whole family still together though :-)
December 22, 2024 at 8:49 AM
Starting the Xmas journey. One flight cancelled, a new super short connection, and luggage check in with mega anxiety moments. The whole family still together though :-)
It is Xmas in our little piece of Hamburg :-)
December 15, 2024 at 8:12 AM
It is Xmas in our little piece of Hamburg :-)
This is a fun platform, so far.
December 12, 2024 at 9:34 PM
This is a fun platform, so far.
Reposted by Mariana Rossi
Hello everyone 👋
We are CECAM, the European Center for Atomic and Molecular Calculations, based on the EPFL campus in Switzerland. Our aim is to foster fundamental research on computational science for societal benefit.
Discover more about us and our activities on our website: www.cecam.org
We are CECAM, the European Center for Atomic and Molecular Calculations, based on the EPFL campus in Switzerland. Our aim is to foster fundamental research on computational science for societal benefit.
Discover more about us and our activities on our website: www.cecam.org
December 11, 2024 at 2:01 PM
Hello everyone 👋
We are CECAM, the European Center for Atomic and Molecular Calculations, based on the EPFL campus in Switzerland. Our aim is to foster fundamental research on computational science for societal benefit.
Discover more about us and our activities on our website: www.cecam.org
We are CECAM, the European Center for Atomic and Molecular Calculations, based on the EPFL campus in Switzerland. Our aim is to foster fundamental research on computational science for societal benefit.
Discover more about us and our activities on our website: www.cecam.org
