#theochem #moleculardynamics #research #recherche
(copie d'un post twitter)
Je suis les séminaires de recherche reproductible et cette conf de @arnaudlegrand17
sur Org mode et les cahiers de labo est très cool: https://videos.univ-grenoble-alpes.fr/video/27179-a_legrand_01_06_23_orgmodemp4/

Bon moi je suis sur neovim mais les remarques sur jupyter, RStudio et l'apparition des normes sont (très) pertinentes.

Excellent work by my colleague Guo Chen from the Scuseria research group.

#compchem #theochem
https://arxiv.org/abs/2304.13780

This work has now been published at JPC! 7/

#compchem #theochem
https://doi.org/10.1021/acs.jpca.3c00525

What are "geminals" in quantum chemistry? My blog explains

#compchem #theochem
https://scigui.wordpress.com/2023/02/19/geminals/

Our preprint on the state preparation of antisymmetrized geminal power (AGP) on a quantum computer is now on arXiv. This work was done in collaboration with Dr. Armin Khamoshi and Prof. Gustavo Scuseria. 🧵 1/

#theochem #compchem #quantum
https://arxiv.org/abs/2301.09586

My research was featured in the Enquiry magazine of Rice University Natural Sciences. I also contributed to a science communication piece on ultracold plasma!

#scicomm #research #theochem #compchem
https://naturalsciences.rice.edu/research/enquiry-magazine

#Introduction

Hi, I am a Ph.D. candidate in the Department of Chemistry at Rice University. My research interests include quantum chemistry, strongly correlated fermions, tensor networks, and quantum algorithms. Outside of research, I love math, music, and science communication.

#Quantum #Chemistry #CompChem #TheoChem

From the 🐥 site:

https://twitter.com/ryjmac/status/1602446661397413888?s=46&t=vqKdmDXSmuuhXcSEP_tjrg

Join us at 14h00 EST for yet another awesome set of seminars on Canadian #physchem #theochem #compchem

RT From the 🐥site
https://twitter.com/chemistryunb/status/1600945176192569345?s=46&t=Ae5gJkHnI2SxAgGWq36t3w
Also: shout out to Incé Husain for defending the QuNB colours on interpretable machine learning in quantum chemistry #theochem #compchem

Faribault and collaborators succeed in deriving Richardson-Gaudin 2RDMs in the Eigenvalue-based formalism, *without* the need of computing rapidities .... removing an important bottleneck in Richardson-Gaudin Geminal theory

https://doi.org/10.1063/5.0123911

#theochem #compchem #integrability #geminalttheory

For the #physchem #theochem #compchem twoots: Join us next week on Tue 14h EST for the next installment of the CIC-PTC virtual seminar series, featuring Dr. Georg Schreckenbach from the University of Manitoba on actinide #compchem and Dr. Jan Pohls from the University of New Brunswick on #physchem thermal quantum materials.

https://www.cheminst.ca/cic_virtual/ptc-seminar-nov-29-2022/

Participation is free, also for non-🇨🇦 but registration is required: https://www.xcdsystem.com/cic/member/index.cfm

hope to see you all there!

I had the honor to write a highlight for an @ACSChemRev article by H. Mai, T. Le, D. Chen, D. Winkler, R. Caruso about #ML for electro- and photocatalyst discovery. See https://doi.org/10.1021/acs.chemrev.2c00703 Find the original article at https://doi.org/10.1021/acs.chemrev.2c00061 #compchem #machinelearning #ChemiVerse #theochem #photochemistry

👩‍🏫💻🧬Online course on the Simulation of Biological Systems with theory and hands-on sessions on: Molecular Dynamics Enhanced-Sampling QM/MM It will be broadcasted live in #MoBioChem YouTube channel. More info here: https://www.mobiochem.com/communication #compchem #theochem https://twitter.com/juanjnogueira/status/1486367361359884292/photo/1