Top Tweets for #MBnrg
π¨ Our Perspective on single-ion hydration is out today in @JPhysChem #Letters!
π https://t.co/Tdjj7sBJJu
We bring together what weβve learned with our #MBpol and #MBnrg #datadriven #manybody potentials, following ions from small water clusters 𫧠to bulk solutions and the air/water interface. π
The common thread is how short-range #machinelearned n-body terms trained on CCSD(T) data work together with the physics of electrostatics, polarization, and dispersion to predict hydration structure, spectra, and thermodynamics π₯οΈ. All without training our #datadriven #manybody potentials to solution-phase properties! π
Interested in performing #datadriven #manybody simulations? Check out #MBX:
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https://t.co/KIcuP5nz3k
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https://t.co/honGcUtnHo
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https://t.co/90EStV7LEk
Congrats to the team, and a special shout-out to Olivia, who contributed to this work while still in high school and is now an undergrad at @Caltech! π
Big thanks to @NSF for supporting this research and to @ACCESSforCI for providing computational resources! π
@UCSanDiego @UCSDPhySci @UCSDChem @HDSIUCSD @SDSC_UCSD
π Delighted to see the first first-author paper of our fantastic #pirate undergrad Roya in its final format with volume and page numbers in @JPhysChem B! πββοΈ
π https://t.co/y9fSFSORcg
In this study, we use our #MBnrg #datadriven #manybody potentials to connect hydration structures, molecular dipoles, residence times, and infrared spectra of #water around alkali-metal ions in solution as a function of solvation shells π
If you are interested in learning more about how and why our #MBnrg #datadriven #manybody potentials achieve chemical accuracy from clusters to solutions and outperform both #forcefields and #DFT models, please take a look at our previous papers:
π https://t.co/MWZvNgASFY
π https://t.co/cDqoo7d0o3
π https://t.co/ViMfCWgk7C
π https://t.co/BOgLGxNDs0
π https://t.co/K1J1KtFQBO
π https://t.co/wSgXKkT4NP
π https://t.co/5TSGiLpmqx
π https://t.co/51CPoTAEN7
π https://t.co/MJwMVp6iLg
π https://t.co/DynyXww7N7
π https://t.co/G1dBfQq9Bl
π https://t.co/jPooDHD2vY
π https://t.co/8XWDtcNSp0
π https://t.co/5K2pkQYooi
If you are interested in using our #MBnrg #datadriven #manybody potentials in realistic #compchem simulations of aqueous systems under different thermodynamic conditions and in different environments, please check out our software:
π MBX: https://t.co/eY2zrSwbKd
Read: https://t.co/touBp1MT8T
π MB-Fit: https://t.co/6QCCDtxGdj
Read: https://t.co/n0csjzZY3g
@UCSanDiego @UCSDPhySci @UCSDChemBiochem @HDSIUCSD @SDSC_UCSD @ACSPublications
Thank you, @vwcruzeiro! Great job!
Stay tuned for updates and further developments of our #MBpol and #MBnrg models for #compchem simulations of increasingly complex systems. For more info: https://t.co/7ttoHuL7Tr
@UCSDPhySci @UCSDChemBiochem @SDSC_UCSD
Amber20 now has an interface that supports simulations with MB-pol and MB-nrg models, and improvements in the constant pH and redox potential MD approach (see here: https://t.co/ATnH3YpjZ1). @PaesaniLab @awgoetz @adrian_roitberg
Hot off the press in @jctc_papers! Congrats to Colin, Brandon, and Marc for pushing the boundaries of our #datadriven #manybody models. Our #MBnrg models achieve #CCSDT accuracy in #compchem simulations of #ions in #water by correctly representing individual energy contributions.
And if you are more of applications rather than software, check out the #PHYS symposium #YCC on 04/03 at 10:25am, where Marc @ChemPhys55 will talk about how #MBnrg can bridge the gap between #compchem and experiments from teh gas to the condensed phase! #ACSOrlando
Check out our latest #compchem paper investigating halide-water interactions using the #ALMOEDA method developed by the @mhg_group recently accepted into @jctc_papers @ACSPublications!
@UCSDChemBiochem @UCSDPhySci @NSF @XSEDEscience #MBnrg
https://t.co/2zvSAznv7o
@ChemRxiv Changing the common concept in #compchem simulations of "garbage in, garbage out" to "accuracy in, accuracy out" using our #MBpol and #MBnrg many-body models.
@UCSDPhySci @UCSDChemBiochem @SDSC_UCSD
Tuan Anh Ho and Anastasia Ilgen study the salt-out effect of #CO2 in water in the @jphyschem article https://t.co/2NjnU2M7YE using #MDsimulations and the #LAMMPS #forcefield. The @PaesaniLab will get there soon with the #MBnrg potential energy functions!
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