MolSSI @MolSSI_NSF
A nexus for science, education & cooperation serving the global community of computational molecular scientists. molssi.org Blacksburg, VA Joined January 2017-
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Our MolSSI Lead Scientist in AI, ML and HPC, Dr. Sina Mostafanejad, delivered an 8-hour virtual hands-on Fundamentals of Deep Learning tutorial for Washington & Lee U (mathematics). Check out our Industrial Training Program workshops at molssi.org/industrial-tra… or contact us! 📞📩
Check out PySCF’s latest preprint in arXiv on the implementation of the GPU acceleration module, GPU4PySCF, which can deliver up to 30 times speedup over a 32-core CPU node, resulting in approximately 90% cost savings for most DFT tasks. 👀 arxiv.org/abs/2404.09452
Former MolSSI Software Fellow, Isabela Quintela Matos @IsabelaQuintela, has co-authored a recent publication in JPC-B: Self-Assembling of Nonadditive Mixtures Containing Patchy Particles with Tunable Interactions. Have a look! 👏😃👀 pubs.acs.org/doi/10.1021/ac…
MolSSI’s Board of Directors member & Co-Director for Education, Training, & Faculty Development, Dr. Ashley Ringer McDonald, is giving the keynote address for Schrödinger's Educator’s Week 2024 at the end of May! Use their QC code to reserve your spot! @ARingerMcDonald #compchem
The 7th i-CoMSE Workshop: Molecular Dynamics Summer School will be held at Boise State on July 8-12 (application deadline is 4/24), focusing on the theoretical underpinnings of MD simulations, statistical mechanics principles, & other topics. Open to all! i-comse.org/workshops/
Grad students are postdocs are encouraged to apply for U-Michigan’s annual Summer School for Integrated Computational Materials Education (including a “crash course” on computational materials science and engineering), to be held June 10-21. For more info: icmed.engin.umich.edu
Only a week left to apply for the 7th i-CoMSE workshop, a 5-day hands-on introduction to molecular dynamics! Apply through next Tuesday, April 24th! More information here: i-comse.org/workshops/ and apply here: docs.google.com/forms/d/e/1FAI…
Consider taking part in Science Gateways 2024 Annual Conference on Oct. 8-10 in Bozeman, MT, designed to showcase innovative science gateways driving teaching, research, & community engagement. A variety of presentation & publication opportunities await! buff.ly/3x3J1Gr
Former MolSSI Advisory Board member, @drGregBowman, is coauthor of a new pub in JPC-B: “G Protein Activation Occurs via a Largely Universal Mechanism,” detailing the challenge of grasping how signaling proteins like G proteins are allosterically activated. pubs.acs.org/doi/10.1021/ac…
MolSSI's QCArchive 0.54 has been released, and is available on PyPI and conda-forge! This update contains an exciting new local caching feature and other improvements. See molssi.github.io/QCFractal/rele… for the full list. #compchem
🎉 The MolSSI team extends our belated congratulations to Melisa Alkan, our former Software Fellow, on her 2023 ACS Division of Physical Chemistry Graduate Student Award in Theory! 🏆She is currently a postdoc @StanfordUChem @thecompchemist Well done! 👏😀
The MolSSI is delighted to announce a new publication in Communications Chemistry, co-authored by @TuckerBurgin, a former MolSSI Software Fellow! “The Reaction Mechanism of the Ideonella Sakaiensis PETase Enzyme. Have a look! 😃👏👀 nature.com/articles/s4200…
MolSSI's Dr. Sina Mostafanejad recently gave a talk for the NVIDIA DLI team at the GTC 2024 conference: "Priming Researchers and Students for AI and Accelerated Computing Breakthroughs With Self-Sustaining Training Programs." Listen to the recording here: nvidia.com/en-us/on-deman…
MolSSI's Dr. Paul Saxe attended the excellent 2024 Mach Conference in Annapolis, MD, last week and presented “SEAMM: A user-friendly environment for molecular and materials simulation and machine learning.” 😀👀machconference.org/abstracts/seam…
MERCURY faculty meet up in Long Beach at the NCUR conference!
On Friday (April 5), the MolSSI QCArchive/OpenFF server logged over 1.09 million completed calculations in 24 hours--over 12 per sec, for creating better forcefields by @openforcefield. 🙏to the National Research Platform for supplying all the compute for this important endeavor!
The 2024 MERCURY Conference on Computational Chemistry, July 15-19, in Merced, CA, will feature MolSSI’s own, Director T. Daniel Crawford, as a guest lecturer. Learn from the best! Register now to secure your spot! 😀graduatedivision.ucmerced.edu/mercuryconsort…
Registration is now open for the 2024 MERCURY Conference on Computational Chemistry, July 15-19, in Merced, CA--an outstanding conference for undergrads in #COMPCHEM; we will be hosting our MolSSI cheminfomatics workshop on July 15-16 at the conference. graduatedivision.ucmerced.edu/mercuryconsort…
Current MolSSI SSAB Member Daniel Katz is co-author of a new blog post: “The FAIR for Research Software Principles After Two Years: An Adoption Update,” promoting the findability, accessibility, interoperability, & reusability (FAIR) of research software. researchsoft.org/blog/2024-03/
Do you have a moment to help emerging molecular scientists? A group of @BerkeleyMSSE students are working on a project that combines open-source LLMs with molecular science literature. Could you take a few minutes to fill out their survey? @jessica_a_nash shorturl.at/auxU9
Andrew White @andrewwhite01
20K Followers 2K Following Head of Sci/cofounder @FutureHouseSF. Prof of chem eng @UofR (on sabbatical). Automating science with AI and robots, starting with bio.
Frank Noe @FrankNoeBerlin
10K Followers 577 Following Scientist, #MachineLearning and #AI for the Sciences (esp. Physics/Chemistry). Scuba Diver and Traveler.
Olexandr Isayev 🇺�.. @olexandr
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JCIM & JCTC Journals @JCIM_JCTC
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Patrick Walters @wpwalters
5K Followers 381 Following cheminformatics, machine learning, drug discovery, opinions
Jim Pfaendtner @JimPfaendtner
7K Followers 4K Following Dean of Engineering, Faculty, Mental health advocate, @JPhysChem senior editor, PS5 enthusiast, fantasy/sci-fi, CrossFit. Opinions are my own. he/him.
Jean-Philip Piquemal @jppiquem
6K Followers 2K Following Theoretical Chemist @Sorbonne_Univ_ & Director @LCT_UMR7616, @ERC_Research Fellow, CSO & co-founder @qubit_pharma, FRSC (my views)
Miranda Quintana Grou.. @GroupQuintana
3K Followers 3K Following Miranda-Quintana group @UF Theoretical and Computational chemistry.
Syma Khalid @ProfSyK
8K Followers 3K Following Prof of Computational Microbiology. Oxford Biochemistry & St Anne’s College. Bacterial Cell Envelopes. Chair of @hecbiosim. #computationalmicrobiology #LFC 🌈
Adrian Roitberg @adrian_roitberg
5K Followers 937 Following Tries to pass as a computational chemist. Bostero fanatic. He/Him. Comments are my own and do not reflect my institution.
The Journal of Physic.. @JPhysChem
29K Followers 1K Following Editors of JPC L, JPC A, JPC B, & JPC C sharing physical chemistry research articles, analysis, news, & more—Part of the @ACSPublications portfolio of journals
Michael Shirts @Michael_Shirts
2K Followers 200 Following Professor of Chemical & Biological Engineering at @CUBoulder. Molecular modeling methodology and applications with wiggling molecules. Views mine.
Andrew S. Rosen @Andrew_S_Rosen
7K Followers 4K Following Assistant Professor at @Princeton (Sum. 2024). Quantum-chemical engineer. Good vibes only. Lab: @RosenGroupPU
Brady Johnston @bradyajohnston
15K Followers 2K Following structural biologist, scientific animator, creator of #MolecularNodes, he/him #rstats #b3d mstd: [email protected] bsky: @bradyajohnston.bsky.social
David Mobley @davidlmobley
4K Followers 236 Following Professor, PharmSci & Chem @UCIrvine. Grad program director. Editor @LiveCoMS. Christian, dad of 6. @[email protected]
Fernanda Duarte @fjduarteg
6K Followers 2K Following Computational Chemist. Assoc. Prof. @OxfordChemistry. Proud member of @duarte_group. Organic Chemistry Fellow at @HertfordCollege
Wojciech (Wojtek) Kop.. @wojciechkopec3
4K Followers 4K Following new lecturer @chemistry_qmul | guest scientist @compbiophys | Computational Electrophysiology simulations | Living with insomnia | 🇵🇱🇩🇰🇺🇸🇩🇪🇬🇧
Machine Learning: Sci.. @MLSTjournal
9K Followers 10K Following A multidisciplinary, #openaccess journal devoted to the application and development of #machinelearning for the sciences. Published by @IOPPublishing.
Martin Vögele @Blendenfleck
5K Followers 3K Following Computational biophysicist at Schrödinger, prev. @Stanford & @MPIBP | amateur photographer | history+language nerd | ö=oe | 🇩🇪 🇪🇺 🏳️🌈 | all views my own
John Chodera (he/him) @jchodera
9K Followers 8K Following Changing drug discovery one ratio of partition functions at a time. Heading up antiviral discovery for pandemics: https://t.co/uN4XpX1mjt https://t.co/YAg9PBYuBl
Filipe Menezes @FilipeMMenezes
97 Followers 172 Following Computational Chemist @PopowiczLab, @Sattler_lab, @HelmholtzMunich
QC Devs @QcDevs
25 Followers 23 Following International community for developing free, open-source, and sustainable software packages in computational science.
Fabian Grunewald @fabigrue
355 Followers 323 Following Scientist, Programming Enthusiast & Martini3 Core Developer. Independent PostDoc @HITStudies working in #compchem #CG_Martini
Yanqiao ZHU @Zhu_Yanqiao
801 Followers 621 Following CS PhD at @UCLA, @NSF_CCAS. Organizer of @logconference. Graph & geometric representation learning / AI for Science
Abeda Sultana Shamma @Abeda_Shamma
7 Followers 39 Following Ph.D. Student Department of Physics The University of Texas at Dallas Cisneros Research Group
Ángel Martín Pendá.. @ampendas
414 Followers 408 Following
Akos Nyerges @AkosNyerges
2K Followers 925 Following #SyntheticBiology, #GenomeEngineering & #DirectedEvolution | Research Associate at @harvardmed, George M Church @geochurch's lab | @NIH @NIBIBgov K99/R00 Fellow
Joseph P Fernandez @JoePFernandez
99 Followers 286 Following Father and Husband at Home - Homesteader in Ohio - Computational Chemistry Post Doc Fellow at UC - Philosopher in a Vacuum
Setyanto Tri Wahyudi @SetyantoIPB
59 Followers 346 Following Computational biophysicist | Protein Physics
zzm @ZhiminZhan29420
29 Followers 96 Following
Shuiwang Ji @ShuiwangJi
3K Followers 3K Following Machine Learning, AI for Science, Professor and Presidential Impact Fellow, Texas A&M University Fellow, IEEE and AIMBE
haiyang yu @haiyangyu14
74 Followers 179 Following CS Ph.D. student @TAMU, B.S. @USTCGlobal Interested in Graph Deep Learning, Trustworthy AI and AI for Science. Member of DIVELAB: https://t.co/Fl1uoswp3S
Mehdi @MehdiSahihi
156 Followers 440 Following Professor (CPJ) of Chemistry MD simulation of materials, biomacromolecules, and their interaction
मानसी @manasirmulay
94 Followers 636 Following Metallurgical engineer with PhD in computational chemistry. Postdoctoral researcher at IIT Bhubaneswar
Prismo @branchialspace
108 Followers 979 Following
marcaterhorst @marcaterhorst
10 Followers 14 Following
Michał Tomza @MichalTomza
1K Followers 981 Following Quantum Physicist, Ultracold group leader, University professor @QuantMol @CAMOP_UW @UniWarszawski @PAN_AMU @ERC_Research
Rossen Apostolov @RossenApostolov
102 Followers 73 Following HPC infrastructure, software, expertise and community building for scientific research and industry development. Director BioExcel CoE. @KTHuniversity
shikshya bhusal @ShikshyaBhusal
8 Followers 76 Following
Bin Zhang @bin_zhang_quant
17 Followers 129 Following
Abhisek Ghosal @ghoshal1990
130 Followers 361 Following Postdoctoral Scholar at Northwestern University
Abhijeet Singh Bhadau.. @asbhd91
6 Followers 217 Following
Jamie Cadge @JamieCadge
274 Followers 573 Following Postdoc in the @Sigman_Lab, @UtahChemistry | PhD: @CARGroupChem + @Bower_Research, @BristolChem | @ChemistryUoN graduate | he/him
Akshay uttarkar @UttarkarAkshay
41 Followers 76 Following PhD student in Quantum Biology. Knowledge is not what i seek. It's what i demand. #Discoverthetruth
Evi Gkeka @evi_gkeka
356 Followers 277 Following Molecular modeler, #AppliedMathematics, #MolecularSimulations and #DrugDesign. Tango dancer and world traveler.
Sampreeti Bhattachary.. @SampreetiB
71 Followers 413 Following Science is the only constant. Period!
Ashish Kandpal @AshishKandpal18
10 Followers 101 Following
Zaccheus Shehu @zaccheus_s99223
71 Followers 2K Following PhD candidate on removal Pharmaceuticals from water using magnetic nanocomposites.
Tongnoppasiri @tongnoppas28147
111 Followers 1K Following
Acetylsalicylsäure @AcetylsalicyI
0 Followers 24 Following
Il Bambino @il0bambino
32 Followers 10 Following
Ethan Holz (ninja_tro.. @ethan_holz
151 Followers 251 Following Purveyor of fine programming languages | Twitch @ https://t.co/Zm0qC5ZATr | Research Software Engineer @openmsf | views my own
Jakub Rydzewski @JakubRydzewski
279 Followers 415 Following Assistant professor in physics at NCU. Developing methods for atomistic simulations. Before: @jsps_sns fellow at @AIST_EN, @CompBioPhys and @GroupParrinello.
Francisco J. Enguita @fenguita
2K Followers 3K Following Assistant Professor, FMUL, University of Lisbon, Portugal Senior Researcher, iMM, FMUL, University of Lisbon, Portugal Molecular artist Instagram: paco.enguita
Hyomin Kim @hyomin126
54 Followers 486 Following MS-PhD integrated @ POSTECH advised by Prof. Sungsoo Ahn. I'm interested in implicit neural representations, geometric deep learning, and graph neural networks.
Solomon Aryee @Solo_aryee
149 Followers 193 Following Erasmus Bio&Pharmaceutical Material Science Scholar | Biomedical Engineer | Philosophy, music and Art ♥️
ElCientifi_co @elcientifi_co
951 Followers 2K Following Químico | Docente | Desarrollador Plataforma https://t.co/SUdI7gQwYq
VenuV MadhavVS @SMVV2023
10 Followers 191 Following
Isabell Louise Grotha.. @Isa_Grothaus
16 Followers 85 Following Postdoctoral researcher | Computational glycobiochemist Ultrarunner 🏔 🏳️🌈
Lord 'Dossier' Bharat.. @BharathMax
154 Followers 3K Following I'm a #!(_^_\`}~~~*Scat MAN*~~~{`/_^_)!# @BoffinOx @[email protected] @MatagicSymmetry Interest @OMG_Oxford n @Quant_Phys @fia @f1 age 36.
Pratyush Tiwary @tiwarylab
11K Followers 961 Following Millard and Lee Alexander Professor in Chemical Physics at U Maryland. Molecules ∩ thermodynamics ∩ stat mech ∩ AI. Lab account but mostly dog + running tweets
Olexandr Isayev 🇺�.. @olexandr
8K Followers 3K Following #CompChem Prof @CMU_Chem. Connecting chemical sciences with AI & #MachineLearning. #tarheels fan. Care:#design, #photography #Ukraine #cats🐈 Rants are mine
The Journal of Physic.. @JPhysChem
29K Followers 1K Following Editors of JPC L, JPC A, JPC B, & JPC C sharing physical chemistry research articles, analysis, news, & more—Part of the @ACSPublications portfolio of journals
Michael Shirts @Michael_Shirts
2K Followers 200 Following Professor of Chemical & Biological Engineering at @CUBoulder. Molecular modeling methodology and applications with wiggling molecules. Views mine.
David Mobley @davidlmobley
4K Followers 236 Following Professor, PharmSci & Chem @UCIrvine. Grad program director. Editor @LiveCoMS. Christian, dad of 6. @[email protected]
John Chodera (he/him) @jchodera
9K Followers 8K Following Changing drug discovery one ratio of partition functions at a time. Heading up antiviral discovery for pandemics: https://t.co/uN4XpX1mjt https://t.co/YAg9PBYuBl
Rommie Amaro @RommieAmaro
8K Followers 1K Following Professor @UCSanDiego. Computational chemist & biophysicist, multiscale modeler. Viruses. Cancer. Unapologetically molecular.
Piotr Piecuch @PiecuchPiotr
3K Followers 2K Following Univ. Dist. Prof. & MSU Foundation Prof. at Michigan State University, quantum chemistry and physics, proud husband and dad (started tweeting in late Dec. 2019)
Linsey Marr https://w.. @linseymarr
67K Followers 127 Following Engineering professor @virginia_tech with expertise in airborne transmission of viruses, air quality, nanotechnology. Avid recreational athlete.
US-RSE | @us_rse@foss.. @us_rse
3K Followers 185 Following US Research Software Engineers Community, https://t.co/HlWgfCBywi
Scott Midkiff @VTScottMidkiff
971 Followers 174 Following Scott Midkiff, Professor of Electrical and Computer Engineering and former CIO at Virginia Tech. Opinions here are my own.
Open Chemistry @OpenChem
757 Followers 8 Following Open chemistry - source code, data, workflows, everything!
Marc Riera Riambau�.. @ChemPhys55
94 Followers 97 Following Catalan. Scientist. Computer lover. Catalan.
Society of RSE (@Rese.. @ResearchSoftEng
7K Followers 669 Following A professional society for Research Software Engineering. Shaped by our members, for the benefit of everyone.
TINKERtools @TINKERtoolsMD
3K Followers 2K Following The Tinker Molecular Modeling Package: Tinker & Tinker-HP. Developer-Friendly | Free | Polarizable FFs & ML #HPC Tweets: @jppiquem @prenbme J. W. Ponder
Levi "Xans" Naden @LeviXansNaden
102 Followers 135 Following Software Scientist @MolSSI_NSF. Chem E PhD in Free Energy. "MD is often a Thunderdome match between The Monty Python Rabbit and a crate of Sentient Oranges."
MERCURY Consortium @MERCURY_NSF
193 Followers 27 Following Molecular Education and Research Consortium in Undergraduate computational chemistRY. https://t.co/ir8hCefWnn
Avogadro Project @AvogadroChem
1K Followers 46 Following Advanced molecule editor and visualizer Find us on Mastodon: @[email protected]
Matthew Welborn @mattgwelborn
102 Followers 384 Following
Charles Brooks (he/hi.. @charleslbrooks
2K Followers 101 Following Theoretical and computational chemist and biophysicist. All views my own, unless they aren't.
Prof. Ashley Ringer M.. @ARingerMcDonald
1K Followers 178 Following Associate Prof Chemistry @CalPoly. Quantum chem, molecular interactions, computational drug design. Board of Directors @MolSSI_NSF. Chair @ACSCOMP. she/her
Python Software Found.. @ThePSF
651K Followers 132 Following The nonprofit organization behind the Python programming language. For help with Python code, see https://t.co/XDHPttz2Xv On Mastodon: @[email protected]
LGTM @LGTM
947 Followers 59 Following Variant analysis platform designed to help developers ship secure code. Community-driven security analysis by @GitHub (previously @Semmle) - FREE for #OSS.
Victor Yu @vwzyu
278 Followers 945 Following Computational materials science, high performance computing, scientific software development @argonne
AIP Publishing @AIP_Publishing
20K Followers 1K Following Highly cited, highly respected, and highly relevant, AIP's archival journals are the cornerstone of many physics collections.
Open Force Field Init.. @openforcefield
4K Followers 36 Following An open source, open science, and open data approach to better biomolecular force fields.
Women Doing Science @WomenDoingSci
7K Followers 3K Following Telling the research stories of #WomenDoingScience 👩🏾🔬🧬👩🏽🎓🧫👩🏿🚀🥼👩🏼⚕️⚒️👩🏻🔧 | tag @WomenDoingSci or DM us to be featured. Banner - Jessica Z.
Steven Alex. @stevendengue
1K Followers 3K Following Scientist with a keen interest in #quantumdynamics. About life, love, =ty and justice. Born somewhere, lvg somewhere else: the path of life.
Multiscale Genomics @MuG_genomics
239 Followers 219 Following Virtual Research Environment - Supporting 3D/4D genomics community with tools to integrate navigation from sequence to 3D/4D chromatin dynamics data.
EXDCI @exdci_eu
1K Followers 321 Following This account IS deactivated. Follow @PRACE_RI and @Etp4HPC to remain up to date with #HPC news. Thank you for following us!
Jedidah Isler, PhD @JedidahIslerPhD
20K Followers 2K Following Astrophysicist / Strategist / Relentless Dreamer / Innovator / Founder @VanguardSTEM / she/her / These are my words (only) and I said what I said
NSBE @NSBE
25K Followers 3K Following Founded 1975, the National Society of Black Engineers (NSBE) promotes academic excellence, professional success, & positive community impact!
NOBCChE Official @NOBCChE
3K Followers 477 Following Official Twitter of NOBCChE - committed to the discovery, transmittal, and application of knowledge in the fields of science and engineering.
SACNAS @SACNAS
26K Followers 6K Following National SACNAS Headquarters Advancing Chicanos/Hispanics & Native Americans in Science for 50 years. Creating #TrueDiversity in STEM!
j merola @chemprofjoe
129 Followers 132 Following
ACS Diversity @ACSDiversity
2K Followers 138 Following ACS Diversity engages under-represented individuals (minority groups, LGBTQ+, women, & chemists with disabilities) in the chemical sciences #inclusionacs
Mark Abraham @the_mabraham
1K Followers 2K Following Research software engineer at @IntelHPC with responsibility for GROMACS #IAmIntel
Cole Group @ColeGroupNCL
3K Followers 2K Following We are a computational research group @UniofNewcastle led by #UKRIFLF Dr Danny Cole specialising in atomistic simulations in medicinal chemistry and biology.
Royal Society of Chem.. @RoySocChem
156K Followers 1K Following With the future of the world in the balance, everyone has a role to play in making it better. How will you join in?
Doaa Altarawy @DoaaAltarawy
34 Followers 28 Following Research Scientists at MolSSI. Ph.D. in Computer Science.
NCAT CoST @NCATCoST
612 Followers 175 Following The College of Science and Technology of North Carolina A&T State University welcomes you! #AGGIEPRIDE
NASA @NASA
80.2M Followers 174 Following There's space for everybody. ✨ Verification: https://t.co/8nok3NP4PW
American Chemical Soc.. @AmerChemSociety
216K Followers 1K Following The American Chemical Society is one of the world’s largest scientific societies and a leading source of authoritative scientific info.
ACS CMA @chemdiversity
834 Followers 98 Following Twitter feed for the Committee on Minority Affairs of @AmerChemSociety
#BLACKandSTEM @BLACKandSTEM
19K Followers 2K Following Community of #BLACKandSTEM students, professionals, and advocates. Created/maintained by @thepurplepage. RTs not endorsements.
AAAS @aaas
145K Followers 480 Following Updates from AAAS, the American Association for the Advancement of Science. Join us: https://t.co/iUvdZveVpd
Black Women in STEM @BlackWomenSTEM
17K Followers 839 Following An online community for self-identified Black women in STEM (Science, Technology, Engineering and Mathematics)
NSBP, Inc. @NSBPInc
3K Followers 462 Following The official Twitter account of the National Society of Black Physicists, Inc.On Friday (April 5), the MolSSI QCArchive/OpenFF server logged over 1.09 million completed calculations in 24 hours--over 12 per sec, for creating better forcefields by @openforcefield. 🙏to the National Research Platform for supplying all the compute for this important endeavor!
Training School 1 od Phymol - we are so happy to have molSSI tutors onboard! Now we have a long session on good practices in programming :) @MolSSI_NSF @PHYMOL_MSCADN
Interested in magnetic properties of open-shell species? This paper computes and analyzes g tensors using the state-interaction approach based on EOM-CC and RAS-CI wave functions. @MolSSI_NSF @QChemSoftware go.acs.org/6tl
Natural Auger orbitals distilled from EOM-CC wavefunctions provide insight into two-electron decay processes. NAOs augment rigorous many-body calculations by intuitive molecular orbital picture. @MolSSI_NSF @QChemSoftware go.acs.org/6Kw
✨Our new joint Virtual Issue from JPC A and JPC Letters highlights the broad range of fundamental and applied activities encompassed by the vibrant research field of chiroptical spectroscopy. ✨ Read it here 🔗 go.acs.org/6fO
This award will help us launch the @MolSSI_NSF Faculty Fellows program, which will provide training, mentorship, and financial support to faculty who are integrating cyberinfrastructure skills into their curriculum. Be on the lookout for our call for applications in January!
We are thrilled to announce a new education initiative funded by NSF's Cybertraining program. Led by @ARingerMcDonald and @jessica_a_nash, it will support development of curricular materials for CMS through a faculty fellowship program. Stay tuned for more details!
@ARingerMcDonald @MolSSI_NSF Congratulations!!!! I’m so excited to see this news!
#MeetThePartners 🌟 Today, we're excited to introduce you to partner of the PHYMOL project: The Molecular Sciences Software Institute @MolSSI_NSF! MolSSI is the epicenter of collaboration, education, and innovation in the realm of computational molecular science. 🌐🔬@MSCActions
We are pleased to introduce this new Virtual Special Issue from The Journal of Physical Chemistry A containing the proceedings of #MQM2022. Explore the collection 🔗 go.acs.org/5tP
Final talk of @MolSSI_NSF #MLchem2023 by @LuigiBonati from @GroupParrinello . Still essentially a packed house! Slides being upload as embedded in schedule here molssi.org/machine-learni…
Naturally I am biased but I don't think I have seen a single more exciting schedule of talks at a workshop! @MolSSI_NSF ML+Chemistry: Are we there yet? at @UMDscience < 1 week from now! molssi.org/machine-learni…
Pakora the Dog is totally ready for @MolSSI_NSF workshop at @UMDscience @UMD_IPST @ChemBiochemUMD next week! However he found no name badge for him so he is planning to masquerade as our undergrad researcher @dishasanwal 12/10 BEST BOY EVRRRR @dog_rates molssi.org/machine-learni…
On the road to computing the IR spectra of PAHs accurately in support of @JWSTObservation from @NASA funding. Well done, Brent! More to come, folks! Thank you, Tim, on this last one together. @chemistry_um @MolSSI_NSF iopscience.iop.org/article/10.108…
Announcing Inaugural IPST Postdoc Fellowship in Artificial Chemical Intelligence at @UMD_IPST! Come develop AI methods for difficult problems in theoretical chemistry-with poor training data,complex governing physics & relevance to human health/energy(1/2) go.umd.edu/ipst_postdoc_f…
I'm looking for a postdoctoral scholar to join my group at @unccharlotte to work on scalable many-body methods for polaritonic chemistry! Application link below, and emails/dm's welcome! jobs.charlotte.edu/postings/45467 #chempostdoc @ChemistryUNCC
The @PCCP Perspective in which 70 scientists (including myself) discuss the status and future of DFT, doi.org/10.1039/D2CP02…, has been selected by the Editors as a 2022 PCCP HOT article! Thank you Andy, Trygve, and Andreas for leading this effort. Thank you, Andy, for the image.
On Day 3 we've been looking at tools to help train and test ML FFs. @joshhorton93 & @davkovacs10 have interfaced MACE with @MolSSI_NSF's brilliant QCEngine package. This gives us access to tools like geomeTRIC & TorsionDrive for testing MACE dihedral scans 👇#compchem
It's Day 1 of our coding retreat @ChemistryNCL! Welcome to @davkovacs10 @finlayclrk @jhmchem from @EdinburghChem & @Cambridge_Eng, who are joining @joshhorton93 & @bieniekmat to get stuck into the latest ML/MM features in @openmm_toolkit! #compchem
I was at the meeting this week of the @MolSSI_NSF Science & Software Advisory Board, and one issue I'm left with is how HARD it is to assess the science impact of research software projects—this is a big hurdle to software sustainability! #OpenScience molssi.org/science-softwa…
@victorxfung qcarchive.molssi.org for small molecules. Most our datasets are available through @MolSSI_NSF infrastructure 😉
Thanks to @cecamEvents for another successful workshop that offered a chance to give some attention to Libxc! This release includes changes for GPU speedups during my time at @MolSSI_NSF .
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