Robert Góra

Theoretical chemist (and yogi) with research interests in photochemistry and origins of life.

[Robert Góra @rwgora]

Have you ever wondered how life originated? Our research just published in Nature shows that it may have been a hybrid of DNA and RNA. Thank you @rafal_szabla, @mj_janicki and John D. Sutherland from @MRC_LMB for this great collaboration. https://t.co/st90irbtaq

[Corin Wagen @CorinWagen]

Launching a new workflow on @RowanSci today - rapid spin-state prediction using composite DFT! You can now predict arbitrary spin splittings using a variety of methods with just a single click.

Read more on our newsletter: https://t.co/FrRW4jxaom

[Mario Barbatti @MarioBarbatti]

We (@zamotnik, @rafaelcpii93) computed wavefunction collapse times based on the Diósi-Penrose hypothesis that gravity induces collapse.

These times range from sub-attoseconds in macroscopic bodies to billions of years in isolated molecules.

https://t.co/xK5jlZcjxm

[Jan Mewes @dermewes]

Need accurate emission energies for your #OLED material? Try our new ΔDFT/PCM in @QChemSoftware! In @JPhysChem, we just confirmed that it is not only beats TD-DFT for ΔE(ST) but is also twice as accurate (0.1 vs 0.2 eV MUE) for Ems. #compchem @GrimmeLab https://t.co/81fgMijPVx

[The Journal of Physical Chemistry @JPhysChem]

The Open Force Field Initiative pursues an open-source, open-data, open-science approach to energy models for computer modeling and molecular design. For an overview, see this update from @davidlmobley and collaborators with the @openforcefield project.
https://t.co/hjuRu6601b

[Oded Rechavi @OdedRechavi]

Professors when you need their signature

[Narodowe Centrum Nauki @NCN_PL]

Projekt #NCN w @ScienceMagazine!

Wyniki badań nad nową fazą nematyczną ciekłych kryształów – odkrytą przez naukowców z @WAT_edu i @UniWarszawski – zostały opublikowane w #Science.

Efekty odkrycia mogą mieć liczne zastosowania.
https://t.co/4KGuLwxazw #projektyNCN

[Jean-Philip Piquemal @jppiquem]

#compchem Good read: How Much Electron Donation Is There In Transition Metal Complexes? A Computational Study https://t.co/LbfGI7Orl5

[Mikołaj Janicki @mj_janicki]

We discovered that dihydrouridine, a common tRNA modification, can be efficiently produced by photoreduction of uridine in formamide. Just published in @ChemCommun! Big thanks to @rafal_szabla and the Sutherland group. @PWr_Wroclaw @MRC_LMB https://t.co/t3QdVHhOIC

[Ori Gidron @GidronOri]

We found that benzoyl-carbazole, a benchmark chromophore, undergo photo-Fries rearrangement, explaining the previously reported 'dual-emission'. It also display and solvent dependent #TADF.
Great work by Yinon Deree together with @IgorSchapiro @PCCP.
https://t.co/6B9EUkBKsK

[Mario Barbatti @MarioBarbatti]

Do you need to quickly determine if a molecule does internal conversion or want to show nonadiabatic dynamics for your #compchem students?

MLatom@XACS provides full Python pipelines for surface hopping with QM and #ML.

Check our JCTC with @PavloDral.
https://t.co/2xYoJE3iNn

[Piotr Żuchowski @Piotr_Fizyk]

Jeden z radioteleskopów na okładce Naturę Astonomy jest nasz, toruński. O tym jakoś nie było głośno, a szkoda :)

[Mario Barbatti @MarioBarbatti]

Michl's death is a significant loss to the #compchem community.

Bonačić-Koutecký & Michl's Electronic Aspects of Organic Photochemistry was my introduction to excited state simulations.

[Mario Barbatti @MarioBarbatti]

Publishing #compchem without allowing access to code or binaries is an advertisement piece, not a scientific paper.

That's not a new problem, but it has been enhanced in the AI era.

[Forum Akademickie @ForumAkad]

🔎W latach 2018–2022 naukowcy z 🇵🇱 opublikowali 537 tys. prac (69% to artykuły), co dało nam 6⃣miejsce w unijnym rankingu. Jednak prace te cechowały się najmniejszym poziomem wpływu, jak i umiędzynarodowienia – wynika z najnowszego raportu @opi_pib

https://t.co/sbj66Mmehz

[Polska Akademia Nauk @PAN_akademia]

15.02 o 17tej @ForumAkad i @PAN_akademia organizują debatę na żywo "Nauka do naprawy", z udziałem @wieczorekdarek (min. @MNiSW_GOV__PL ), B. Kaniewskiej (przew. #KRUP), K. Jóźwiaka (dyr. @NCN_PL ) i M. Konarzewskiego (prezes PAN). Zapraszamy tu i na YT!

https://t.co/NgY1uY82yg

[Ministerstwo Nauki i Szkolnictwa Wyższego @MNiSW_GOV__PL]

🗨️ Wiceminister @m_gdula w @rdcpolskieradio nt. dodatkowego finansowania @NCN_PL. 👇

[Urszula Stachewicz @UStachewicz]

Polscy naukowcy mają niesamowity potencjał, ale aby rozwijać się potrzebne jest finansowanie nauki, dlatego doceniamy @NCN_PL . Ja na pewno nie prowadziłabym grantu @ERC na @AGH bez wcześniejszego finansowania badań z #NCNtoTlen #NCN
@wieczorekdarek @MNiSW_GOV__PL @m_gdula

[Samuel Hume @DrSamuelBHume]

Women are 4-times more likely to have autoimmune diseases than men. Why is this?

From Dou et al. in Cell, today

In females, the second X chromosome is silenced by a long non-coding RNA, called Xist (pronounced 'exist') - males don't express Xist

Xist, together with almost 100 unique proteins, wraps itself around the second X chromosome, silencing it. It's thought that Xist-protein complexes are highly immunogenic, and may represent targets for autoantibodies

Dou et al. devised a system to induce expression of Xist in male mice. They found that Xist expression led to the production of autoantibodies, similar to levels found in female mice (RIBO P0/P2 are lupus autoantibodies, CENPA/B are scleroderma autoantibodies):
In a mouse model, these autoantibodies in Xist-expressing males were sufficient to cause significant lupus pathology (including in the kidney and the lung):
In humans, autoantibodies against the Xist ribonucleoprotein complex were enriched in female patients with lupus, scleroderma, and dermatomyositis

Therefore, Xist may solve the puzzle of female-biased autoimmunity

https://t.co/95sqEMGqJ8

[Narodowe Centrum Nauki @NCN_PL]

➡️Tryb konkursowy
➡️ocena ekspercka,
➡️recenzje i uzasadnienia końcowe,
➡️procedura odwoławcza.

Polecamy tekst @golinska_joan, członkini Rady NCN o najważniejszych zasadach działalności naszego Centrum.

cz. 1. https://t.co/VGAroWEMur
cz. 2. https://t.co/qlc6lh0Tm7 @ForumAkad

[Mario Barbatti @MarioBarbatti]

A paper describing the new features in @PavloDral's MLatom 3 is out. If you want to start with #MachineLearning in #compchem, this is the place.

https://t.co/n06QTZotyj