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Nat Commun June 2023 PMID 37291095

Realistic phase diagram of water from "first principles" data-driven quantum simulations.

Sigbjørn Løland Bore, Francesco Paesani

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Mentions

12
Peak: 8 in Jun 2023
across 2 sources since May 2023

Extended reach

532,669
potential audience

Total likes

78

Video views

77

Mentions per month

May 2023 – Sep 2023

Where it's discussed

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  • YouTube1 videos

AI synopsis

What people are saying

Discussions reflect strong agreement and interest, featuring mentions of the novel quantum simulation techniques and their importance, as seen in comments about it being a 'game changer' and praising the use of 'first principles' data-driven models, which highlight the research’s potential to impact future studies of water and molecular systems.

AgreementStrong agreement

Most discussions acknowledge the significance and accuracy of the research, with some explicitly supporting the advancements in quantum simulations and their implications for understanding water's phases.

InterestHigh interest

The discussions display high curiosity and enthusiasm, particularly highlighting the innovative methods and the potential to redefine existing models of water.

EngagementModerate engagement

Participants reference specific technical aspects like 'ACCESS resources' and the 'phase diagram,' indicating a proactive engagement, though some posts are more supportive than deeply analytical.

ImpactHigh impact

The emphasis on advancements in computational methods and the potential for bridging gaps between theory and experiment suggests a strong belief that this work has high scientific impact.

Abstract in brief

  • The study combines advanced quantum simulations using a data-driven water model (MBpol) with enhanced sampling techniques to accurately map the phase diagram of water, capturing both quantum effects and molecular interactions.
  • This approach provides new fundamental insights into how enthalpy, entropy, and nuclear quantum effects influence water's free energy landscape, leading to more realistic predictions of water's various ice forms and phases.
  • The research highlights that recent progress in first-principles, many-body simulation methods significantly improves our ability to study complex molecular systems, effectively bridging the gap between experimental observations and computational models.]
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Top posts

Most liked on X and Bluesky
Paesani Lab
@PaesaniLab · X

Jun 8, 2023 · 59 likes · 6 shares · 3,430 followers View post →
Chemistry News
@ChemistryNews · X

Realistic phase diagram of water from “first principles” data-driven quantum simulations https://t.co/nEGUKhFPlX

Jun 8, 2023 · 7 likes · 1 share · 517,823 followers View post →
Paesani Lab
@PaesaniLab · X

@jpotoff ...but only one model actually works

Sep 30, 2023 · 6 likes · 3,430 followers View post →
ACCESS
@ACCESSforCI · X

This research from @PaesaniLab utilized ACCESS resources from @SDSC_UCSD in its paper titled "Realistic phase diagram of water from 'first principles' data-driven quantum simulations." Check it out #HPC #AdvancingInnovation

Jun 9, 2023 · 2 likes · 2,969 followers View post →
ChemRxiv Theoretical and Computational Chemistry
@ChemrxivComp · X

Realistic phase diagram of water from "first principles" data-driven quantum simulations https://t.co/pQiXrmf1Dj

May 15, 2023 · 2 likes · 271 followers View post →
UCSD Chem Biochem
@UCSDChemBiochem · X

RT @PaesaniLab:

Jul 12, 2023 · 6 shares · 2,157 followers View post →

All mentions

Paesani Lab
@PaesaniLab · X

@jpotoff ...but only one model actually works

Sep 30, 2023 · 6 likes · 3,430 followers View post →
UCSD Chem Biochem
@UCSDChemBiochem · X

RT @PaesaniLab:

Jul 12, 2023 · 6 shares · 2,157 followers View post →
ひつじ/幼萌しぷ
@scheep_03 · X

RT @PaesaniLab:

Jun 27, 2023 · 6 shares · 217 followers View post →
ArturoSauza
@arturo_sauza · X

RT @PaesaniLab:

Jun 9, 2023 · 6 shares · 190 followers View post →
Matt Challacombe
@MattChallacombe · X

RT @PaesaniLab:

Jun 9, 2023 · 6 shares · 1,957 followers View post →
ACCESS
@ACCESSforCI · X

This research from @PaesaniLab utilized ACCESS resources from @SDSC_UCSD in its paper titled "Realistic phase diagram of water from 'first principles' data-driven quantum simulations." Check it out #HPC #AdvancingInnovation

Jun 9, 2023 · 2 likes · 2,969 followers View post →
BeABa
@infoalcupom · X

RT @ChemistryNews: Realistic phase diagram of water from “first principles” data-driven quantum simulations https://t.co/nEGUKhFPlX

Jun 9, 2023 · 1 share · 45 followers View post →
Saeed Pourasad
@PourasadSaeed · X

RT @PaesaniLab:

Jun 8, 2023 · 6 shares · 28 followers View post →
Paesani Lab
@PaesaniLab · X

Jun 8, 2023 · 59 likes · 6 shares · 3,430 followers View post →
Chemistry News
@ChemistryNews · X

Realistic phase diagram of water from “first principles” data-driven quantum simulations https://t.co/nEGUKhFPlX

Jun 8, 2023 · 7 likes · 1 share · 517,823 followers View post →
ChemRxiv Theoretical and Computational Chemistry
@ChemrxivComp · X

Realistic phase diagram of water from "first principles" data-driven quantum simulations https://t.co/pQiXrmf1Dj

May 15, 2023 · 2 likes · 271 followers View post →