James @James_OB2
Studying Sigma-Hole-Based Catalysts using DFT | PhD Student in @Trujillo_Group | @OfficialUoM Manchester, England Joined April 2017-
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Computational-aided Design of Neutral Chiral Bidentate Tellurium-Triazoles for Enantioselective Chalcogen-Bonding Catalysis. dx.doi.org/10.26434/chemr…
Our new minireview is out in @angew_chem, discussing the mechanisms of glycan fragmentation in collision-induced dissociation mass spectrometry! Many thanks to Marc Safferthal and @pagelgroup, and to Eunice Moon for designing the frontispiece below! onlinelibrary.wiley.com/doi/10.1002/an…
Wrote a bit of code to quickly analyse vibrational modes from QM calculations! #compchem github.com/aligfellow/vib… Returns a list of internal coordinates associated with the vibrational mode, can be used from command line on xyz trjfiles or orca or gaussian outputs etc.
Pleased to share our newest paper in @ChemCommun, showing how mass spectrometry and density functional theory can decipher the energetics of carboxylate-metal bonds in polymetallic rings. Many thanks to all authors, including @Trujillo_Group! pubs.rsc.org/en/content/art…
Though it has its flaws, docking is pretty magical—algorithms predict the binding sites of ligands and (attempt to) score them—all within minutes. Today, I'm excited to share that @RowanSci now supports protein–ligand docking ... and we use NNPs to detect strained poses 🧵
I am very happy and honored, and would like to thank everyone who supported me during my PhD - in particular my supervisors Perdita Barran and Richard Winpenny.
Congratulations to @GeueNiklas who received the Wolfgang Paul Study Award from the German Society for Mass Spectrometry for his thesis "Formation, Characterisation and Disassembly of Metallosupramolecular Complexes in vacuo". 🥳🎉 @BarranGroup
Congratulations to @GeueNiklas who received the Wolfgang Paul Study Award from the German Society for Mass Spectrometry for his thesis "Formation, Characterisation and Disassembly of Metallosupramolecular Complexes in vacuo". 🥳🎉 @BarranGroup
Happy to share our latest paper in @PCCP! We characterise a polymetallic seahorse-structure in non-crystalline phases, and found some intriguing cyclisation reactions going on in the gas phase! Many thanks to everyone involved! pubs.rsc.org/en/Content/Art…
Progress in the space of NNPs is incredibly fast—at Rowan, we’re committed to keeping up with the field and giving our users the best models possible for their use cases. Today, we're excited to be releasing a new benchmark site and adding Orb-v2 and MACE-MP-0 to our platform.
@gunkogrouptcd @angew_chem @TCD_Chemistry @Researchirel Congrats to everyone involved! 🎉
@gunkogrouptcd @angew_chem @TCD_Chemistry @Researchirel Congrats to everyone involved! 🎉
New preprint! With @JosephJGair1 + the Gair lab @MSUChem, we built a set of strained conformers for benchmarking DFT functionals and NNPs. Our new benchmark set, "Wiggle150", is substantially harder than previous conformational benchmarks, with an avg ∆E of 103 kcal/mol.
Oxenoid Reactivity Enabled by Targeted Photoactivation of Periodate (Aaron D. Trowbridge and co-workers) @ABossonnet @TrowbridgeGroup #openaccess 🔓 onlinelibrary.wiley.com/doi/10.1002/an…
Molecular simulation is changing. People are training neural networks to accelerate DFT-quality simulation and model large systems with unprecedented accuracy. With new models releasing every week, it's hard to keep up. That's why I'm launching NNP Arena: ariwagen.com/nnp-arena
@GEMCrisenza @Trujillo_Group @J_A_C_S @uaitaciano Congrats to everyone involved! 🎉
Thrilled to see our first contribution out in @J_A_C_S! @uaitaciano, Roberto, Órla & Ben developed a practical, broad-scope and selective strategy for alkene 1,2-syn-difunctionalization, combining 1,3-DCs with electrochemical radical activation🪡✂️ 📜🔗:pubs.acs.org/doi/10.1021/ja…
@GeueNiklas @vixklen @UoMChemistry @mpifkf Congrats Niklas! 🎉
Joaquin Barroso @joaquinbarroso
7K Followers 4K Following Computational Chemist @UNAM_MX Science and baseball fan. Proud #LatinXChem. Follow me for #CompChem tips and jokes. Motto: “Make like a Molecule and React!”
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Krutika @shinramenDNA
140 Followers 170 Following 18 | graduated from high school | learning about ML and protein folding
Piyush @CatAstro_Piyush
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Ellie @CravalhoMe91173
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Ángel Sánchez Illan... @AngelilloSan
407 Followers 2K Following PhD in Chemistry. Chemometrics, vibrational spec, lipidomics and amateur astronomy. Postdoctoral researcher at @UV_EG.
Pleajo @Pleajo196
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Galano Jean-Marie @JeanGalano
502 Followers 560 Following Natural product chemist. In love with Oxylipins, always in oxidative stress condition...tweets are my own.
Marwin Segler @marwinsegler
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Sandy Kilpatrick @sandykilla
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Lev Krasnov @KrasnovChem
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P. J. Costa Lab - CCM... @CCMIFCUL
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Bannwarth Lab @BannwarthTC
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Laura Cunningham @Laura_C_Ham
718 Followers 476 Following Lecturer (Organic Chemistry) University of Galway 🇮🇪 Postdoc, Oxford University 🇬🇧 PhD University College Dublin. Mostly here for the cat videos.
Eduardo García-Padil... @EduGp97
40 Followers 104 Following Hybrid organ(ometall)ic & comp chem in the Qiu Group at MPI-KoFo. PhD 2019-2023 in @Echavarren_Lab & @MaserasGroup Sometimes appearing as a French horn player.
Bull. Chem. React. En... @bcrec_j
1K Followers 7K Following Bull. Chem. React. Eng. Catal. is a journal on the science of catalysis, reaction kinetics, & chemical reaction engineering (JIF=1.3; SJR=0.313; CiteScore=3.2)
Shaclassics @Shaclassics
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Taciano Antônio dos ... @uaitaciano
80 Followers 114 Following ( 🇧🇷 ) PhD @ Uni. of Manchester 🇬🇧Electrosynthesis ⚡️Photocatalysis 💡
André Bossonnet @ABossonnet
48 Followers 94 Following PhD Student in organic chemistry @Trowbridgegroup @UoMChemistry Alumni @EPFL @LCSOlab
Jorge Bravo Abad @bravo_abad
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Dr Marcos Casanova-P�... @mkasaneva
459 Followers 570 Following Postdoc @ Max Planck Institute, Phd #compchem @unimelb, and MSc/BSc physics @uchile/@usach/@ciencia_usach. Chilean 🇨🇱🏳️🌈. (he/him) #LGBTinSTEM
BASHAER BANASIR @BanasrNass23268
2 Followers 4 Following
Diana M. Castañeda B... @DianaBagatella
29 Followers 95 Following Theoretical and Computational Chemist. | 🇺🇲 Ph.D. candidate in Chemistry @NJIT | 🇲🇽 https://t.co/9GYgAbBwPg. in Chemistry @BUAPoficial
Nilanjan Bhaduri @nilanjanb_
115 Followers 285 Following PhD Student @greaneygroup @OfficialUoM || Previously‚ MSc (Chem) @PABLAB_iitmandi @iit_mandi || Synthetic Organic Chemist ⚗️🧪
Níamh O'Shea @Niamho246
55 Followers 127 Following ⚛️🇮🇪 🏃♀️ chemist 🧪/physicist ⚛️Banner Girl 🔬PhD student with @CDTACM TCD. Interested in looking at MIMs particularly Rotaxanes and Ln 🥰
Derek van Tilborg @DerekvTilborg
674 Followers 490 Following PhD candidate in molecular fortune telling @TUeindhoven 🇳🇱 - @molecularML. Follow me on BlueSky: https://t.co/BPTUmQWs31
鈴木 慎太郎 @SanylethUvu9JY
194 Followers 3K Following
Eva Vos @Evaavos
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Dr. Harry C. Sample (... @harry_c_sample
2K Followers 2K Following VIEWS ARE MY OWN PDRA No.2 @UoSChem_ChemEng 🇬🇧 PDRA No.1 @hullchemistry 🇬🇧 Ph.D. @TCD_Chemistry 🇮🇪 & @UnivdeCoimbra 🇵🇹 (He/him)🏳️🌈
Lucas de Azevedo Sant... @LucasAzdS
252 Followers 234 Following Postdoc @VUamsterdam • Theoretical chemist • Bedroom musician
Ari Wagen @AriWagen
1K Followers 696 Following building the arsenal of discovery for drugs & materials @RowanSci, anti-gnostic
Cher-Tian Ser @chertianser
188 Followers 169 Following PhD student at @UofT with @A_Aspuru_Guzik #matterlab | Comp. Chem. + ML for Catalytic and Energy Materials | 🇸🇬
Harlei @Harlei_Martin
151 Followers 265 Following Synthetic Carbohydrate Chemist & Postdoctoral Reseacher in TCD 👩🏻🔬
RAHUL.A.R @Rahular321
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M Saad Mahmood @MSaadMahmood4
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Munirah 🧪 @Munzee8
276 Followers 287 Following I make magnetic materials mixed with a few other cool things! 👩🏻🔬🧲💊 TCD. ✌🏼🇵🇸🍉
Yekaterina Tskhe @YekaterinaTskhe
26 Followers 67 Following PhD student with CDT ACM at Trinity College Dublin 👩🏻🔬| Chemistry ❤️
Caroline O Sullivan @osullc45
19 Followers 109 Following @CDT_ACM PhD student in @gunkogrouptcd 🧪🧲 | @tcddublin
CDT_ACM @CDT_ACM
626 Followers 223 Following Collaboration @ImperialCollege @UCL @tcddublin CDT in Advanced Characterisation of Materials applies advanced analytical techniques to materials development.
Nika Melnyk @NikaMel99
52 Followers 61 Following
Nathan Brown @nathanbroon
5K Followers 3K Following Director of Digital Chemistry @healx • Chair @UKQSAR • FRSA FRSB FRSC • 🏴🇩🇰🇪🇺
Soumya Ranjan Dash @SRDChem
349 Followers 723 Following Computational Inorganic Chemist #Chemical_Bonding #NMR #Origin_of_Life Postdoc @UBChemistry ; PhD @CSIR_NCL
Laboratoire de chimie... @LCC_CNRS
4K Followers 3K Following Laboratoire @CNRS spécialisé en #synthèse #réactivité #chimie #hétérochimie. Le LCC #Toulouse est rattaché à @INC_CNRS ainsi que @UT3PaulSabatier @toulouseinp
Sofia Kiriakidi @sofiak1r
1K Followers 2K Following Computational Chemist 👩💻 Catalysis, DFT, MD | @MSCActions Fellow at @NovaMechanics 🇨🇾 https://t.co/Z6FdSr6wjH #compchem
Pokébets @therealpokebets
29K Followers 1 Following Horserace Test/Earclacks-inspired Pokémon project made/ran by @321RetroGamer. Currently aims to post every MONDAY, WEDNESDAY and FRIDAY. Also on TikTok.
Jan Broder Engler @JanBroderEngler
4K Followers 997 Following Scientist and software developer. Creator of https://t.co/jhDLNRpxg9 and https://t.co/Oj1DuZtsXK.
Joaquin Barroso @joaquinbarroso
7K Followers 4K Following Computational Chemist @UNAM_MX Science and baseball fan. Proud #LatinXChem. Follow me for #CompChem tips and jokes. Motto: “Make like a Molecule and React!”
Nature Synthesis @NatureSynthesis
21K Followers 10K Following A synthesis-oriented chemistry & materials science journal from @SpringerNature. Tweets by the editors @PSeavill @DrARGroves @drtwest & @jetsinglee
Seán Kavanagh @Kavanagh_Sean_
2K Followers 925 Following Theoretically a material scientist @ChemCambridge 🧪👨🔬 via @HUCEnvironment @CDT_ACM @ImpMaterials @UCLChemistry @tcddublin🇮🇪 Check out our group website ➡️
Dublin Airport @DublinAirport
469K Followers 810 Following The official X of Dublin Airport, Ireland's busiest airport, welcoming more than 30 million passengers every year. Rated a 4-star airport by Skytrax.
Clash Royale @ClashRoyale
1.9M Followers 206 Following A real-time, head-to-head battle game set in the Clash Universe. All for the Crown! 👑
Kat @katyenko
437 Followers 431 Following building @muni_bio AI ∩ bio | in vitro to in silico, always an experimenter
Pavlo Dral @PavloDral
2K Followers 254 Following Professor at Xiamen University, theoretical chemist, #compchem, #ML, #AI, #mlchem Ukrainian
KV-CompChem@CSIR-NCL @KVCompChemNCL
482 Followers 142 Following Our group focuses on understanding the chemical reactions using various computational methods.
Yuan (Cyrus) Chiang @cyrusyc_tw
366 Followers 369 Following PhD candidate working on AI+materials @UCBerkeley @BerkeleyLab | made in #Taiwan
Jeremiah Lowin @jlowin
13K Followers 1K Following Founder & CEO @PrefectIO. Creator @FastMCP. Mostly harmless.
Prefect @PrefectIO
7K Followers 150 Following Modern workflow orchestration for data and ML engineers. Get the code: https://t.co/QSWkoBOIBt Chat in Slack: https://t.co/XpBioqgBty
Guilherme M. Arantes @ArantesLab
897 Followers 588 Following Professor @USPonline 🇧🇷. Visiting @MIT. Scholar @ieausp. Scientist in computational (bio)chemistry and biophysics. BSky: https://t.co/LgaknqOXSQ
Brandon Wood @bwood_m
1K Followers 237 Following Research Scientist at FAIR, @MetaAI @OpenCatalyst. Affiliate @LBNL.
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Ferit Hoxha🇦🇱 @HoxhaFer
7K Followers 350 Following Ministër për Evropën dhe Punët e Jashtme i Republikës së Shqipërisë - Minister for Europe and Foreign Affairs of the Republic of Albania
Krutika @shinramenDNA
140 Followers 170 Following 18 | graduated from high school | learning about ML and protein folding
Andrew Dunn @AndrewE_Dunn
11K Followers 2K Following Senior biopharma correspondent at @endpts | Previously @BusinessInsider @BioPharmaDive | [email protected] | Signal (sources only): adunn.68
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Tony Kulesa @kulesatony
10K Followers 2K Following biotech startups @pillar_vc, ai for science @encode_pillarvc founding team @EdisonSci Prior: @petribio @MIT, @BroadInstitute
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2K Followers 25 Following Passionate about helping students succeed in organic chemistry. You should check out my blog, Master Organic Chemistry.
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5K Followers 2K Following on the Second Quest @AnthropicAI | previously CTO & Co-Founder @CoefficientBio (acq. by @AnthropicAI) | ex-@Genentech | @MIT @Penn
Ángel Sánchez Illan... @AngelilloSan
407 Followers 2K Following PhD in Chemistry. Chemometrics, vibrational spec, lipidomics and amateur astronomy. Postdoctoral researcher at @UV_EG.
Martí Gimferrer @mgimferrer
289 Followers 218 Following Post-Doc at the Institut für Physikalische Chemie @uniGoettingen
sjandersson.bsky.soci... @ShilohAndersson
555 Followers 190 Following @PrincetonChem Ph.D. student in the @SHS_chem_group | NSF GRFP | @UCB_Chemistry Chemistry B.S. and Physics minor #NeuscammanLab | she/her ✝️
Sam Blau @SamMBlau
1K Followers 658 Following Research scientist & computational chemist @BerkeleyLab using HT DFT workflows, machine learning, and reaction networks to model complex reactivity.
Andrew White 🐦�... @andrewwhite01
33K Followers 2K Following Automating science. Cofounder @EdisonSci. Cofounder @FutureHouseSF. Prof of chem eng @UofR (on sabbatical).
John Gardner @jla_gardner
428 Followers 483 Following Developing #ML models and methods for chemistry, and open-source tools to accelerate them. Interning @valence_ai, prev @MSFTResearch. PhD student @VLDGroupOx
ChemCatChem @ChemCatChem
20K Followers 6K Following ChemCatChem: The European society journal for catalysis. Published by @ChemEurope. We have changed our X account. Find our latest updates on @ChemEurope.
Reisner Lab @ReisnerLab
6K Followers 558 Following Research laboratory at Cambridge University. Our work focuses on artificial photosynthesis to make renewable fuels.☀️☀️PhD-run account.
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24K Followers 8 Following A community project to see how AI can invest Run in partnership with Dr. @alejandroll10 PhD from Wharton $40M+ invested alongside via @joinautopilot_
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123K Followers 462 Following Get smarter about markets with our daily newsletter and podcast.
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5K Followers 3K Following Making the world a little better with software, materials, and community. Group Leader - AI & data infrastructure at @uchicago/@argonne. Opinions are mine.
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Lev Krasnov @KrasnovChem
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Sandy Kilpatrick @sandykilla
2K Followers 4K Following 🅞🅡🅖🅐🅝🅞🅜🅔🅣🅐🅛🅛🅘🅒🅢... Lecturer in Inorganic Chemistry at @UniofLeicester @LeicesterChemYou might like
