🔥The 9th Round of Easy Loan, Earn $40 Reward is in progress❗️ ⏰ Promotion Period: January 15th - Feburary 15th, 2025 👉 Register now and check more details at gate.io/campaigns/358

Sometimes scientific terms can be confusing. U.S. Department of Energy's "DOE Explains..." offers straightforward explanations of everything from Atmospheric Radiation to Ultrafast Science energy.gov/science/doe-ex…

How to use machine learning to predict the properties of complex materials explained by UCDavis_Egghead. It is a really interesting and fun project to be part of. egghead.ucdavis.edu/2020/07/03/usi…

...hold tight, the countdown has started. #kALDo, #OpenSource, #quantumchemistry, #heattransport

Several years in the making, but the day has finally arrived. kALDo is a modern #opensource package to simulate heat transport at the nanoscale. #quantumchemistry powered by the Nanotheory @UCD group, using #Python and #TensorFlow nanotheorygroup.github.io/kaldo arxiv.org/abs/2009.01967

Software Fellow Giuseppe Barbalinardo Giuseppe Barbalinardo UC Davis Department of Chemistry announced the release of kALDO, a scalable and versatile #OpenSource software to compute #phonons #HeatTransport in crystals, glasses and nanostructures modeled at full atomistic level. nanotheorygroup.github.io/kaldo

Since its release in 2019, the MolSSI’s QCArchive, the largest publicly available collection of quantum chemistry data database, has computed more than 24.28 million results for 17.6 million molecules! qcarchive.molssi.org

Today's publication: aip.scitation.org/doi/10.1063/5.…. We developed a novel model to study #heat transport in solids and released the simulation software #OpenSource. Thanks to MolSSI, Nanotheory @UCD, UC Davis Department of Chemistry, @UCDavis, and AIP Publishing.

#NeurIPS2020 accepted paper statistics

Terrific job Nik, well deserved. Looking forward for your paper to be published. Congrats!

quantumGrid is officially released to the public today. An #opensource code to perform time-dependent #quantumchemistry simulations using Discrete Variable Representations. This work has been developed by Dr. Bill McCurdy, Zachary Streeter, and me. quantumgrid.readthedocs.io/en/latest/

Curious about how to calculate UV-visible absorption of organic molecules in #snow? Check it out in The Journal of Physical Chemistry pubs.acs.org/doi/abs/10.102… Great work by Fer Bononi, Zekun Chen, UC Davis Department of Chemistry @MateriaLab_UNT , Dario Rocca, Ted Hullar and Cort Anastasio CA&ES, UC Davis

We used kALDo (github.com/nanotheorygrou…) to understand alloying effects in glasses. We found surprising evidence of #localization in long-wavelength #phonons. Read about it here: arxiv.org/abs/2011.08318 Nicholas W. Lundgren Giuseppe Barbalinardo

Our latest work is available on Physical Review B. Understanding the mechanism of heat transport in glasses at the atomistic level is essential to designing functional amorphous materials for a wide range of applications in which thermal management is a key issue.

Congrats Davide Donadio, well deserved.

Our work on thermal transport in Carbon Nanotubes is out in Physical Review Letters. Credit to Giuseppe Barbalinardo Zekun Chen, Zheyong & Haikuan. journals.aps.org/prl/abstract/1…

Congratulations to Riccardo Dettori and Davide Donadio for advancing our understanding of one of the most important, yet least understood, liquids in nature, #water. Full article available on nature: nature.com/articles/s4158…

Using neuroevolution potentials, we have simulated the crystallization of graphite and diamond from liquid carbon. We got some surprises: metastable graphite crystallizes at pressures and temperatures where diamond would be the stable phase. arxiv.org/abs/2503.02069