https://phys.org/news/2025-02-trial-error-molecular-methods-faster.html
Computational and Quantum Chemistry
@compchemistry
A group dedicated to everything about theoretical and computational/quantum chemistry.
Please, write in English only. Keep on-topic. Be respectful always.
Computational and Quantum Chemistry (English)
Are you passionate about theoretical and computational/quantum chemistry? Look no further than the 'Computational and Quantum Chemistry' Telegram channel! This group is dedicated to all things related to these fascinating fields of study, providing a platform for like-minded individuals to connect, share knowledge, and engage in meaningful discussions.
With the username '@compchemistry', this channel is the perfect place for students, researchers, and professionals to stay up-to-date with the latest advancements, research findings, and academic opportunities in the world of computational and quantum chemistry. Whether you're looking to expand your knowledge, seek advice, or simply connect with others who share your interests, this channel offers a welcoming and supportive community for chemists of all levels.
The channel's description encourages members to write in English only and to keep discussions on-topic, ensuring a respectful and productive environment for all participants. By joining 'Computational and Quantum Chemistry', you can connect with experts in the field, participate in engaging conversations, and deepen your understanding of these complex and intriguing areas of chemistry.
Don't miss out on the chance to join this vibrant community of computational and quantum chemistry enthusiasts. Join '@compchemistry' today and embark on a journey of discovery, learning, and collaboration in the exciting world of theoretical chemistry!
Computational and Quantum Chemistry
17 Feb, 18:46
Dear All,
Two days Gaussian training program for the beginners to understand the molecules from the electronic level with the help of Quantum Mechanics.
Here we aim to learn Electronic structure calculation to the interpretation of HOMO-LUMO to ESP properties.
To register please fill out the form: https://forms.gle/EQ76CKz3LcHre8rf7
Details are given inside the form
After filling the form, the candidate will get a link for the payments.
Two days Gaussian training program for the beginners to understand the molecules from the electronic level with the help of Quantum Mechanics.
Here we aim to learn Electronic structure calculation to the interpretation of HOMO-LUMO to ESP properties.
To register please fill out the form: https://forms.gle/EQ76CKz3LcHre8rf7
Details are given inside the form
After filling the form, the candidate will get a link for the payments.
Computational and Quantum Chemistry
17 Feb, 08:54
https://www.chemistryworld.com/news/among-worlds-top-researchers-10-publish-at-unrealistic-levels-analysis-finds/4020962.article
Computational and Quantum Chemistry
14 Feb, 08:56
Unifying thermochemistry concepts in computational heterogeneous catalysis
https://pubs.rsc.org/en/Content/ArticleLanding/2025/CS/D4CS00768A
https://pubs.rsc.org/en/Content/ArticleLanding/2025/CS/D4CS00768A
Computational and Quantum Chemistry
13 Feb, 16:13
Open Access
Atomistic Insights into Silicate Dissolution of Metakaolinite under Alkaline Conditions: Ab Initio Quantum Mechanical Investigation
https://pubs.acs.org/doi/10.1021/acs.langmuir.4c00890
Atomistic Insights into Silicate Dissolution of Metakaolinite under Alkaline Conditions: Ab Initio Quantum Mechanical Investigation
https://pubs.acs.org/doi/10.1021/acs.langmuir.4c00890
Computational and Quantum Chemistry
11 Feb, 21:19
https://www.microsoft.com/en-us/research/blog/mattergen-a-new-paradigm-of-materials-design-with-generative-ai/?msockid=158ea261bd5f6c13063bb634bc786d88
Computational and Quantum Chemistry
11 Feb, 20:55
https://www.zmescience.com/science/news-science/this-is-the-first-fractal-molecule-in-nature-the-unexpected-geometric-artwork-of-evolution/
Computational and Quantum Chemistry
10 Feb, 10:06
https://phys.org/news/2025-01-team-ai-quantum-undruggable-cancer.html
Computational and Quantum Chemistry
05 Feb, 17:41
*ProGenome Lifescience* launches 7th Batch of 5-Day Online Course *"MOLECULAR DOCKING & 3D MODELLING"* starting 6th February 2025!!
🕕 *Time* : 6 PM - 7 PM (IST)
💰 *Fees* : ₹1200
📍 *Mode* : 100% Online
🎓 *Certification* : Get certificate and notes upon course completion!
*Registration Link:* https://forms.gle/fAgzSZjVT6q6t98E6
💡 *What You’ll Learn:*
Basics of Molecular Docking
Protein-Ligand Interaction
Scoring Functions
Molecular Docking Tools and Software
Setting up a Docking Experiment
Software Installation
Preparing the Protein and Ligand
Running Docking Simulation
Analyzing Docking results
Enhancing Docking accuracy
Post Docking Analysis
Protein Modelling
Homology Modelling & Validation
Case Studies and Q&A
Register Now!!
🕕 *Time* : 6 PM - 7 PM (IST)
💰 *Fees* : ₹1200
📍 *Mode* : 100% Online
🎓 *Certification* : Get certificate and notes upon course completion!
*Registration Link:* https://forms.gle/fAgzSZjVT6q6t98E6
💡 *What You’ll Learn:*
Basics of Molecular Docking
Protein-Ligand Interaction
Scoring Functions
Molecular Docking Tools and Software
Setting up a Docking Experiment
Software Installation
Preparing the Protein and Ligand
Running Docking Simulation
Analyzing Docking results
Enhancing Docking accuracy
Post Docking Analysis
Protein Modelling
Homology Modelling & Validation
Case Studies and Q&A
Register Now!!
Computational and Quantum Chemistry
03 Feb, 12:05
https://www.chemistryworld.com/news/chemistry-will-no-longer-be-an-exclusive-club-how-ai-is-changing-omar-yaghis-work/4020898.article
Computational and Quantum Chemistry
24 Jan, 08:22
https://pme.uchicago.edu/news/new-method-improves-quantum-chemistry-simulations
Computational and Quantum Chemistry
23 Jan, 11:01
🚀 Avogadro 2 v1.100.0 Released! 🚀
We’re excited to announce the release of Avogadro 2 v1.100.0, packed with new features, bug fixes, and performance enhancements for a better chemistry experience!
✨ Key Highlights:
🌫 Depth-of-field blur & fog rendering
⚡️ Faster surface meshes (flying edges algorithm)
🔄 Molecular orbitals panel is back!
🧪 Translucent styles (balls-and-sticks, van der Waals, licorice) with per-layer customization
💻 New Flatpak package with ARM support and Qt6 compatibility
🆕 More Features:
📊 Improved spectra plots (NMR, UV, CD)
🧬 DNA/RNA backbone rendering
📏 Dipole moments and bond length calculations
🔑 Shortcut keys for tool navigation
🧪 Molecular properties window (HOMO, LUMO, charges, and more)
🌐 Enhanced file parsing for ORCA, SDF, v3000, and more
📄 Learn More:
👉 Documentation: https://two.avogadro.cc
📥 Download Avogadro 2 v1.100.0:
👉 Linux, Windows, Mac: GitHub Release
💡 Join the Community:
👉 Feedback, bug reports, and contributions: https://discuss.avogadro.cc
Together, let’s shape the future of open chemistry! 🌟
We’re excited to announce the release of Avogadro 2 v1.100.0, packed with new features, bug fixes, and performance enhancements for a better chemistry experience!
✨ Key Highlights:
🌫 Depth-of-field blur & fog rendering
⚡️ Faster surface meshes (flying edges algorithm)
🔄 Molecular orbitals panel is back!
🧪 Translucent styles (balls-and-sticks, van der Waals, licorice) with per-layer customization
💻 New Flatpak package with ARM support and Qt6 compatibility
🆕 More Features:
📊 Improved spectra plots (NMR, UV, CD)
🧬 DNA/RNA backbone rendering
📏 Dipole moments and bond length calculations
🔑 Shortcut keys for tool navigation
🧪 Molecular properties window (HOMO, LUMO, charges, and more)
🌐 Enhanced file parsing for ORCA, SDF, v3000, and more
📄 Learn More:
👉 Documentation: https://two.avogadro.cc
📥 Download Avogadro 2 v1.100.0:
👉 Linux, Windows, Mac: GitHub Release
💡 Join the Community:
👉 Feedback, bug reports, and contributions: https://discuss.avogadro.cc
Together, let’s shape the future of open chemistry! 🌟
Computational and Quantum Chemistry
22 Jan, 21:20
🌟 Last Call to Join the Virtual Winter School on Computational Chemistry! It is free!🌟
The 11th VWSCC is almost here, kicking off on January 27th! 🎉
⏳ Don’t miss out—subscriptions close this Friday, January 24th, at 23:59! ⏳
Join this free, online event to:
✅ Learn from world-class experts in computational chemistry.
✅ Participate in hands-on workshops with the ORCA and xTB teams.
✅ Showcase your research with a Single Figure Presentation, including a 4-minute live talk.
✅ Earn a certificate of participation!
📅 Mark your calendars and register now before it’s too late!
👉 winterschool.cc
#VWSCC2025 #ComputationalChemistry #FreeEvent #Workshops
The 11th VWSCC is almost here, kicking off on January 27th! 🎉
⏳ Don’t miss out—subscriptions close this Friday, January 24th, at 23:59! ⏳
Join this free, online event to:
✅ Learn from world-class experts in computational chemistry.
✅ Participate in hands-on workshops with the ORCA and xTB teams.
✅ Showcase your research with a Single Figure Presentation, including a 4-minute live talk.
✅ Earn a certificate of participation!
📅 Mark your calendars and register now before it’s too late!
👉 winterschool.cc
#VWSCC2025 #ComputationalChemistry #FreeEvent #Workshops
Computational and Quantum Chemistry
19 Jan, 00:04
https://youtu.be/mIs519nnbdU?si=cxpcCNK-EWNC-NGN
Computational and Quantum Chemistry
16 Jan, 18:47
https://www.chemistryviews.org/stefan-grimme-awarded-the-2025-chemistry-europe-award/
Computational and Quantum Chemistry
15 Jan, 13:25
🌟 The Virtual Winter School on Computational Chemistry is just 11 days away! 🌟
We’re thrilled to announce that the 11th VWSCC kicks off on January 27th! 🎉
As always, this online and completely free event brings you lectures from renowned experts in the field and hands-on workshops led by the ORCA and xTB teams.
💡 Don’t miss the chance to earn a certificate and showcase your research in a Single Figure Presentation, complete with a 3-minute live talk to share your work with the scientific community!
📅 Mark your calendars and get ready to dive into an incredible week of computational chemistry!
https://winterschool.cc/
#VWSCC2025 #ComputationalChemistry #FreeEvent #Workshops
We’re thrilled to announce that the 11th VWSCC kicks off on January 27th! 🎉
As always, this online and completely free event brings you lectures from renowned experts in the field and hands-on workshops led by the ORCA and xTB teams.
💡 Don’t miss the chance to earn a certificate and showcase your research in a Single Figure Presentation, complete with a 3-minute live talk to share your work with the scientific community!
📅 Mark your calendars and get ready to dive into an incredible week of computational chemistry!
https://winterschool.cc/
#VWSCC2025 #ComputationalChemistry #FreeEvent #Workshops
Computational and Quantum Chemistry
15 Jan, 03:13
https://phys.org/news/2025-01-chemistry-method-electronic.html
Computational and Quantum Chemistry
14 Jan, 12:38
https://web.mit.edu/nse/news/2025/computational-chemistry-predicting-molecules-materials.html?utm_source=chatgpt.com
Computational and Quantum Chemistry
11 Jan, 17:42
https://www.chemistryworld.com/news/chemists-reconsider-the-impact-of-through-space-effects/4013485.article
Computational and Quantum Chemistry
10 Jan, 11:39
High profile chemistry journal removed from Web of Science index | News | Chemistry World https://search.app/gb1gys2NANkfrBH97
Computational and Quantum Chemistry
08 Jan, 09:04
🔥 CP2K v2025.1 Released! 🚀
The latest version is here with exciting new features and improvements. Check out the highlights:
🌟 New Features:
- Bethe-Salpeter Equation (BSE): Optical spectra calculations with BSE@evGW(0).
- Real-Time BSE Propagation: Time-dependent simulations within BSE framework.
- Z-Matrix Formalism: Now available for linear response calculations.
- RPA-Based Sigma Functionals and Response Forces Framework.
- gfn0-xTB and Parallel DFT-D4 Enhancements.
🔧 New Libraries:
- SMEAGOL: For NEGF electron transport calculations.
- cuSOLVERMp and DLA-Future: Advanced eigensolvers.
- TREXIO: Added file format support.
🐛 Fixes & Updates:
- FFT scratch space re-initialization improvements.
- RSMD collective variable weighting changes.
📜 Full Release Notes:
👉 https://github.com/cp2k/cp2k/releases/tag/v2025.1
💡 Upgrade now and explore the latest tools for your simulations!
The latest version is here with exciting new features and improvements. Check out the highlights:
🌟 New Features:
- Bethe-Salpeter Equation (BSE): Optical spectra calculations with BSE@evGW(0).
- Real-Time BSE Propagation: Time-dependent simulations within BSE framework.
- Z-Matrix Formalism: Now available for linear response calculations.
- RPA-Based Sigma Functionals and Response Forces Framework.
- gfn0-xTB and Parallel DFT-D4 Enhancements.
🔧 New Libraries:
- SMEAGOL: For NEGF electron transport calculations.
- cuSOLVERMp and DLA-Future: Advanced eigensolvers.
- TREXIO: Added file format support.
🐛 Fixes & Updates:
- FFT scratch space re-initialization improvements.
- RSMD collective variable weighting changes.
📜 Full Release Notes:
👉 https://github.com/cp2k/cp2k/releases/tag/v2025.1
💡 Upgrade now and explore the latest tools for your simulations!
Computational and Quantum Chemistry
07 Jan, 12:21
The original paper on the Hartree method was published by W. Hartree and D. Hartree, who are father and son. The father's (William) obituary (which we read here), tells a bit of his story, and it is a very interesting one. William Hartree was a skilled engineer and mathematician who greatly influenced his son, Douglas Hartree, to pursue a career in science. Together, they developed the Hartree method, which became a cornerstone in quantum chemistry and computational physics.
Computational and Quantum Chemistry
06 Jan, 21:30
Time to stop mentioning alkyl group inductive effects | Research | Chemistry World
https://www.chemistryworld.com/news/time-to-stop-mentioning-alkyl-group-inductive-effects/4020750.article
https://www.chemistryworld.com/news/time-to-stop-mentioning-alkyl-group-inductive-effects/4020750.article
Computational and Quantum Chemistry
04 Jan, 11:39
New Material harder than diamond prepared
https://www.science.org/doi/10.1126/science.abp8070
https://www.science.org/doi/10.1126/science.abp8070
Computational and Quantum Chemistry
03 Jan, 12:36
🚨 Postdoc Opportunity: Computational Design of Materials for Metal-Ion Batteries 🚨
Location: Qingyuan Innovation Laboratory, China 🇨🇳
Salary: 340,000–480,000 RMB/year (~€43,000–62,000) + benefits
Join a dynamic research environment advancing electronic structure theory and material science for metal-ion batteries!
🔑 Key Responsibilities:
Develop methodologies in electronic structure theory.
Enhance computational tools for material science.
Collaborate with global research groups on cutting-edge projects.
Conduct research in solid-state physics and materials science.
Opportunity for prestigious research visits.
🎓 Requirements:
Ph.D. in Physics, Chemistry, or Material Science (or related).
Strong Python programming skills.
Expertise in electronic structure theory and solid-state physics.
Experience beyond mainstream computational tools.
Chinese proficiency is a plus but not required.
💼 Benefits:
Competitive salary + additional city/province funding.
Free accommodation at Qingyuan Innovation Lab.
2-year position with potential long-term opportunities.
Work with a vibrant team and leading global collaborators.
📚 Representative Publications:
A. Yadav et al., Matter, 2023
A. Zunger & O. I. Malyi, Chemical Reviews, 2021
O. I. Malyi et al., Applied Physics Reviews, 2020
…and more!
📩 Apply Now!
Send your CV to Dr. Oleksandr Malyi:
✉️ [email protected]
🌐 Learn more: www.oimalyi.org
Location: Qingyuan Innovation Laboratory, China 🇨🇳
Salary: 340,000–480,000 RMB/year (~€43,000–62,000) + benefits
Join a dynamic research environment advancing electronic structure theory and material science for metal-ion batteries!
🔑 Key Responsibilities:
Develop methodologies in electronic structure theory.
Enhance computational tools for material science.
Collaborate with global research groups on cutting-edge projects.
Conduct research in solid-state physics and materials science.
Opportunity for prestigious research visits.
🎓 Requirements:
Ph.D. in Physics, Chemistry, or Material Science (or related).
Strong Python programming skills.
Expertise in electronic structure theory and solid-state physics.
Experience beyond mainstream computational tools.
Chinese proficiency is a plus but not required.
💼 Benefits:
Competitive salary + additional city/province funding.
Free accommodation at Qingyuan Innovation Lab.
2-year position with potential long-term opportunities.
Work with a vibrant team and leading global collaborators.
📚 Representative Publications:
A. Yadav et al., Matter, 2023
A. Zunger & O. I. Malyi, Chemical Reviews, 2021
O. I. Malyi et al., Applied Physics Reviews, 2020
…and more!
📩 Apply Now!
Send your CV to Dr. Oleksandr Malyi:
✉️ [email protected]
🌐 Learn more: www.oimalyi.org
Computational and Quantum Chemistry
30 Dec, 19:28
Open Access
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows
https://pubs.acs.org/doi/10.1021/acs.jctc.3c01203?ref=PDF
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows
https://pubs.acs.org/doi/10.1021/acs.jctc.3c01203?ref=PDF
Computational and Quantum Chemistry
24 Dec, 08:27
https://www.msn.com/en-us/news/technology/scientists-discovered-promethium-in-1945-they-only-just-learned-what-it-actually-does/ar-BB1noUZ5
Computational and Quantum Chemistry
23 Dec, 08:05
https://www.msn.com/en-us/money/technology/faster-way-to-calculate-electron-structure-makes-it-easier-to-discover-new-materials/ar-AA1wa4kD
Computational and Quantum Chemistry
21 Dec, 15:08
https://phys.org/news/2024-12-neural-networks-potential-high-entropy.html
Computational and Quantum Chemistry
20 Dec, 23:00
https://youtu.be/7_gcpYHqEbY?si=nGT6bG-_PCcG6kqN
Computational and Quantum Chemistry
19 Dec, 18:03
ChemCraft and xTB fully integrated
The new Chemcraft v740bt is available for tests and now has the ability to run calculations using GFN2-xTB (which is already included).
Download it here and provide feedback!
https://chemcraftprog.com/newversions.html
The new Chemcraft v740bt is available for tests and now has the ability to run calculations using GFN2-xTB (which is already included).
Download it here and provide feedback!
https://chemcraftprog.com/newversions.html
Computational and Quantum Chemistry
18 Dec, 07:50
https://phys.org/news/2024-12-ultrafast-electron-imaging-captures-nuclear.html
Computational and Quantum Chemistry
17 Dec, 07:46
https://phys.org/news/2024-12-stabilized-ferrocene-molecules-result-world.html
Computational and Quantum Chemistry
16 Dec, 08:40
https://phys.org/news/2024-12-scientists-material-repellency.html
Computational and Quantum Chemistry
15 Dec, 14:30
https://www.msn.com/en-us/news/technology/this-strange-crystal-has-two-melting-points-and-we-finally-know-why/ar-AA1ufPDD
Computational and Quantum Chemistry
12 Dec, 08:45
https://phys.org/news/2024-12-evidence-interaction-hydrocarbon-molecule-strained.html
Computational and Quantum Chemistry
11 Dec, 08:10
https://phys.org/news/2024-11-electron-imaging-reveals-vibrant-outermost.html
Computational and Quantum Chemistry
10 Dec, 18:04
https://youtu.be/MNPwfQDrK5Q?si=9RSF9VBJJllDSo7o
Computational and Quantum Chemistry
10 Dec, 09:05
https://www.sciencedaily.com/releases/2024/10/241021123021.htm
Computational and Quantum Chemistry
09 Dec, 10:07
https://phys.org/news/2024-12-nickel-potential-reveals-atoms-valuable.html
Computational and Quantum Chemistry
06 Dec, 15:00
https://medicalxpress.com/news/2024-11-mathematical-prostate-cancer.html
Computational and Quantum Chemistry
06 Dec, 14:50
Remember, you can access the scihub bot on Telegram!
----
Sci-Hub project in telegram
https://t.me/scihubreal
----
Sci-Hub project in telegram
https://t.me/scihubreal
Computational and Quantum Chemistry
06 Dec, 13:57
interesting data: the number of PDF downloads from Sci-Hub per month, 2016-2023
Surprisingly, the usage of the website only increased after 2020, and that is only counting statistics from original website, not even counting numerous Sci-Hub mirrors!
Surprisingly, the usage of the website only increased after 2020, and that is only counting statistics from original website, not even counting numerous Sci-Hub mirrors!
Computational and Quantum Chemistry
04 Dec, 18:28
Tellurium nanowires show potential for room-temperature ferroelectricity and data storage
https://phys.org/news/2024-11-tellurium-nanowires-potential-room-temperature.html
https://phys.org/news/2024-11-tellurium-nanowires-potential-room-temperature.html
Computational and Quantum Chemistry
03 Dec, 09:47
Revolution of Artificial Intelligence in Computational Chemistry Breakthroughs
Computational and Quantum Chemistry
01 Dec, 15:34
https://www.chemistryworld.com/webinars/purposeful-simulation-maximising-impact-in-surface-chemistry-modelling/4020262.article
Computational and Quantum Chemistry
29 Nov, 00:00
https://youtu.be/uVKMY-WTrVo?si=1-qklP43TnNdDcwZ
Computational and Quantum Chemistry
26 Nov, 21:23
https://phys.org/news/2024-11-electrons-quantum-interactions.html
Computational and Quantum Chemistry
25 Nov, 08:22
https://twistedsifter.com/2024/11/first-ever-video-of-hydrogen-and-oxygen-becoming-water-at-a-molecular-level-has-been-captured/
Computational and Quantum Chemistry
23 Nov, 13:00
https://phys.org/news/2024-11-chemistry-traditional-methods-chemical-synthesis.html
Computational and Quantum Chemistry
21 Nov, 08:25
🌟 Registrations Open: 11th Virtual Winter School on Computational Chemistry 🌟
🗓 When: January 27–31, 2025
💻 Where: Online (Free registration!)
🔗 Register here: https://www.winterschool.cc/
About the Event:
The Virtual Winter School on Computational Chemistry (VWSCC) features extended lectures covering foundational topics and the latest research in computational and theoretical chemistry.
👩🔬👨🔬 What's Included:
- 🛠 Two hands-on workshops by the developers of ORCA and xTB
- 🎓 Single Figure Presentations (SFPs) + short talks
- 🗣 Two interactive panel sessions with speakers
Confirmed Speakers:
- Francesca Baletto (University of Milan, Italy)
- Jack Simons (University of Utah, USA)
- Edit Mtyus (Etvs Lornd University, Hungary)
- Chrif Matta (Mount Saint Vincent University, Canada)
- Sason Shaik (The Hebrew University of Jerusalem, Israel)
- Farnaz Shakib (New Jersey Institute of Technology, USA)
- Susi Lehtola (Helsinki University, Finland)
- Norah Hoffman (New York University, USA)
- Valentina Erastova (University of Edinburgh, UK)
- Gian Pietro Miscione (Universidad de Los Andes, Colombia)
- Abhishek Kumar Sharma (The Cooper Union, USA)
- Tucker Carrington (Queen's University, Canada)
- Amber Jain (Indian Institute of Technology, India)
We look forward to seeing you at #VWSCC2025!
– Robert Q. Topper & the Organising Committee
🗓 When: January 27–31, 2025
💻 Where: Online (Free registration!)
🔗 Register here: https://www.winterschool.cc/
About the Event:
The Virtual Winter School on Computational Chemistry (VWSCC) features extended lectures covering foundational topics and the latest research in computational and theoretical chemistry.
👩🔬👨🔬 What's Included:
- 🛠 Two hands-on workshops by the developers of ORCA and xTB
- 🎓 Single Figure Presentations (SFPs) + short talks
- 🗣 Two interactive panel sessions with speakers
Confirmed Speakers:
- Francesca Baletto (University of Milan, Italy)
- Jack Simons (University of Utah, USA)
- Edit Mtyus (Etvs Lornd University, Hungary)
- Chrif Matta (Mount Saint Vincent University, Canada)
- Sason Shaik (The Hebrew University of Jerusalem, Israel)
- Farnaz Shakib (New Jersey Institute of Technology, USA)
- Susi Lehtola (Helsinki University, Finland)
- Norah Hoffman (New York University, USA)
- Valentina Erastova (University of Edinburgh, UK)
- Gian Pietro Miscione (Universidad de Los Andes, Colombia)
- Abhishek Kumar Sharma (The Cooper Union, USA)
- Tucker Carrington (Queen's University, Canada)
- Amber Jain (Indian Institute of Technology, India)
We look forward to seeing you at #VWSCC2025!
– Robert Q. Topper & the Organising Committee
Computational and Quantum Chemistry
19 Nov, 11:05
Molview - Powerful molecular editor, online and free
https://app.molview.com/
https://app.molview.com/
Computational and Quantum Chemistry
18 Nov, 15:24
SpectraGuru - A Spectra Analysis Application
SpectraGuru is a spectra analysis application designed to provide user-friendly tools for processing and visualizing spectra, aimed at accelerating your research. It functions as a dashboard or a specialized tool within a Python environment, organized with various modular functions that allow users to process spectroscopy data in a pipeline.
https://d2vdb5tvdlk3yc.cloudfront.net/
SpectraGuru is a spectra analysis application designed to provide user-friendly tools for processing and visualizing spectra, aimed at accelerating your research. It functions as a dashboard or a specialized tool within a Python environment, organized with various modular functions that allow users to process spectroscopy data in a pipeline.
https://d2vdb5tvdlk3yc.cloudfront.net/
Computational and Quantum Chemistry
15 Nov, 13:02
Do you ever wake up thinking, “What if we have a benzene ring, but with Si instead of C?” 🤔 Yeah, me too! 😄
Hexasilabenzene does exist, but it’s quite unstable! 😬 A 1985 study employed ab initio calculations to assess the aromatic stabilization energy of hexasilabenzene, finding it to be approximately half that of benzene.
Hexasilabenzene does exist, but it’s quite unstable! 😬 A 1985 study employed ab initio calculations to assess the aromatic stabilization energy of hexasilabenzene, finding it to be approximately half that of benzene.
Computational and Quantum Chemistry
14 Nov, 21:14
Cuby - ruby framework for computational chemistry
Cuby is a computational chemistry framework written in ruby. For users, it provides an unified access to various computational methods available in different software packages. For developers, Cuby is much more - it is a complex framework that provides object-oriented access to the data enetering the calculations and to their results, making it easy to create new computational protocols by combining existing blocks of the framework.
http://cuby4.molecular.cz/index.html
Cuby is a computational chemistry framework written in ruby. For users, it provides an unified access to various computational methods available in different software packages. For developers, Cuby is much more - it is a complex framework that provides object-oriented access to the data enetering the calculations and to their results, making it easy to create new computational protocols by combining existing blocks of the framework.
http://cuby4.molecular.cz/index.html
Computational and Quantum Chemistry
14 Nov, 10:47
📢 MOPAC v23.0.0: Major Update Release! 🚀
The latest MOPAC release is here, packed with new features that expand its accessibility beyond traditional command-line operations and disk-based I/O. Here's what's new in MOPAC v23.0.0:
🔹 Expanded Accessibility and Integration
- MDI Engine Support: MOPAC now integrates as an MDI Engine via the MolSSI Driver Interface (MDI) Library, enabling compatibility in multi-software workflows.
- Direct Library Calls: Run standard MOPAC calculations directly with the core library, making disk-based I/O more flexible and efficient.
- Diskless API: A new, purely diskless API with C bindings allows seamless integration with software written in C, Python, or Julia.
📱 Platform Support and Future Plans
MOPAC continues to support x86-based Windows, Mac, and Linux. However, as Apple phases out x86 support for Macs, MOPAC will transition to ARM-based Macs in the future while continuing to support x86 on Windows and Linux. The main distribution will use the fastest available BLAS/LAPACK libraries, such as Intel MKL for x86 and OpenBLAS or ARM vendor BLAS for ARM processors.
🔄 Key Updates and Fixes
Here are some highlights from this release:
- Improved EXCITED tests and XYZ packaging bug fixes by @godotalgorithm
- Updated actions and continuous integration configurations
- Enhanced API with C binding, error handling, and stateless functionality for modern applications
For the full list of updates and to download the latest version, check out the release here:
👉 [https://github.com/openmopac/mopac/releases/tag/v23.0.0](https://github.com/openmopac/mopac/releases/tag/v23.0.0)
Upgrade today and enjoy the latest improvements with MOPAC!
The latest MOPAC release is here, packed with new features that expand its accessibility beyond traditional command-line operations and disk-based I/O. Here's what's new in MOPAC v23.0.0:
🔹 Expanded Accessibility and Integration
- MDI Engine Support: MOPAC now integrates as an MDI Engine via the MolSSI Driver Interface (MDI) Library, enabling compatibility in multi-software workflows.
- Direct Library Calls: Run standard MOPAC calculations directly with the core library, making disk-based I/O more flexible and efficient.
- Diskless API: A new, purely diskless API with C bindings allows seamless integration with software written in C, Python, or Julia.
📱 Platform Support and Future Plans
MOPAC continues to support x86-based Windows, Mac, and Linux. However, as Apple phases out x86 support for Macs, MOPAC will transition to ARM-based Macs in the future while continuing to support x86 on Windows and Linux. The main distribution will use the fastest available BLAS/LAPACK libraries, such as Intel MKL for x86 and OpenBLAS or ARM vendor BLAS for ARM processors.
🔄 Key Updates and Fixes
Here are some highlights from this release:
- Improved EXCITED tests and XYZ packaging bug fixes by @godotalgorithm
- Updated actions and continuous integration configurations
- Enhanced API with C binding, error handling, and stateless functionality for modern applications
For the full list of updates and to download the latest version, check out the release here:
👉 [https://github.com/openmopac/mopac/releases/tag/v23.0.0](https://github.com/openmopac/mopac/releases/tag/v23.0.0)
Upgrade today and enjoy the latest improvements with MOPAC!
Computational and Quantum Chemistry
12 Nov, 12:05
https://techxplore.com/news/2024-04-brain.html
Computational and Quantum Chemistry
11 Nov, 11:07
#PhD
🌞 Join the Future of Sustainable Energy with a PhD in SPETRA! 🌞
Are you eager to tackle fundamental challenges in sustainable energy? Ready to work in a diverse, multidisciplinary team on pioneering research?
📚 SPETRA PhD Program – Focusing on Materials for Sun-Powered Energy Transition:
The SPETRA program, hosted by the Luxembourg Institute for Science and Technology (LIST) and the University of Luxembourg, seeks motivated PhD candidates to work on groundbreaking projects that harness sunlight for energy.
🌱 Our Mission:
With a rapid shift needed from fossil fuels to renewable sources, solar and wind energy will be key to reducing greenhouse emissions. SPETRA will conduct cutting-edge research to develop efficient materials for sunlight-to-energy conversion, helping us meet climate goals.
🔬 Research Focus:
- Photovoltaics: 4 projects on advanced materials for direct sun-to-electricity conversion.
- Hybrid Solar Panels: 2 projects exploring ways to use sunlight's heat for efficiency.
- Green Hydrogen: 2 projects focused on using sunlight and novel catalysts for water-splitting.
💻 Theoretical Projects:
- Wide Gap Solar Absorbers: Advanced simulations on Cu(InGa)S₂ defects, supervised by Prof. Ludger Wirtz.
- Ferroelectric Materials: Studying phase transitions for pyroelectric energy harvesting, led by Prof. Jorge Íñiguez-González.
🎓 Why SPETRA?
SPETRA provides a unique training experience covering experiment, theory, physics, chemistry, and global energy systems. Doctoral candidates will engage in secondments with other network groups and attend regular SPETRA events, gaining not only scientific skills but also management and communication expertise tailored to their interests.
📌 Interested?
For more information about SPETRA and the thesis supervisors, visit the official project page: [https://www.uni.lu/research-en/research-projects/spetra/](https://www.uni.lu/research-en/research-projects/spetra/).
📄 To apply, submit:
1. CV
2. Full academic record
3. Motivation letter explaining why this position is for you!
*Please note: Applications via email will not be considered.*
🌞 Join the Future of Sustainable Energy with a PhD in SPETRA! 🌞
Are you eager to tackle fundamental challenges in sustainable energy? Ready to work in a diverse, multidisciplinary team on pioneering research?
📚 SPETRA PhD Program – Focusing on Materials for Sun-Powered Energy Transition:
The SPETRA program, hosted by the Luxembourg Institute for Science and Technology (LIST) and the University of Luxembourg, seeks motivated PhD candidates to work on groundbreaking projects that harness sunlight for energy.
🌱 Our Mission:
With a rapid shift needed from fossil fuels to renewable sources, solar and wind energy will be key to reducing greenhouse emissions. SPETRA will conduct cutting-edge research to develop efficient materials for sunlight-to-energy conversion, helping us meet climate goals.
🔬 Research Focus:
- Photovoltaics: 4 projects on advanced materials for direct sun-to-electricity conversion.
- Hybrid Solar Panels: 2 projects exploring ways to use sunlight's heat for efficiency.
- Green Hydrogen: 2 projects focused on using sunlight and novel catalysts for water-splitting.
💻 Theoretical Projects:
- Wide Gap Solar Absorbers: Advanced simulations on Cu(InGa)S₂ defects, supervised by Prof. Ludger Wirtz.
- Ferroelectric Materials: Studying phase transitions for pyroelectric energy harvesting, led by Prof. Jorge Íñiguez-González.
🎓 Why SPETRA?
SPETRA provides a unique training experience covering experiment, theory, physics, chemistry, and global energy systems. Doctoral candidates will engage in secondments with other network groups and attend regular SPETRA events, gaining not only scientific skills but also management and communication expertise tailored to their interests.
📌 Interested?
For more information about SPETRA and the thesis supervisors, visit the official project page: [https://www.uni.lu/research-en/research-projects/spetra/](https://www.uni.lu/research-en/research-projects/spetra/).
📄 To apply, submit:
1. CV
2. Full academic record
3. Motivation letter explaining why this position is for you!
*Please note: Applications via email will not be considered.*
Computational and Quantum Chemistry
10 Nov, 19:05
The Elementary Multiperspective Material Ontology (EMMO)
The Elementary Multiperspective Material Ontology (EMMO) is the result of a multidisciplinary effort within the EMMC, aimed at the development of a standard representational ontology framework based on current materials modelling and characterization knowledge. Instead of starting from general upper level concepts, as done by other ontologies, the EMMO development started from the very bottom level, using the actual picture of the physical world coming from applied sciences, and in particular from physics and material sciences.
The EMMO has grown from the bottom (i.e. scientific application field) to the top (i.e. conceptualization), staying focused on the original scope while at the same time maintaining an approach as general as possible. The ontological framework has been built around concepts like elementary particles, wave-particle dualism, finiteness of space and time intervals coming from the perspective for experimental physics. The development of the middle and upper layers of the ontology has been functional to the respect of these low level concepts, to facilitate the understanding of the high level concepts to users with limited or no philosophical background.
https://emmo-repo.github.io/
The Elementary Multiperspective Material Ontology (EMMO) is the result of a multidisciplinary effort within the EMMC, aimed at the development of a standard representational ontology framework based on current materials modelling and characterization knowledge. Instead of starting from general upper level concepts, as done by other ontologies, the EMMO development started from the very bottom level, using the actual picture of the physical world coming from applied sciences, and in particular from physics and material sciences.
The EMMO has grown from the bottom (i.e. scientific application field) to the top (i.e. conceptualization), staying focused on the original scope while at the same time maintaining an approach as general as possible. The ontological framework has been built around concepts like elementary particles, wave-particle dualism, finiteness of space and time intervals coming from the perspective for experimental physics. The development of the middle and upper layers of the ontology has been functional to the respect of these low level concepts, to facilitate the understanding of the high level concepts to users with limited or no philosophical background.
https://emmo-repo.github.io/
Computational and Quantum Chemistry
08 Nov, 07:38
Scientists just got 1 step closer to creating a 'superheavy' element that is so big, it will add a new row to the periodic table | Live Science
https://www.livescience.com/chemistry/elements/scientists-just-got-1-step-closer-to-creating-a-superheavy-element-that-is-so-big-it-will-add-a-new-row-to-the-periodic-table
https://www.livescience.com/chemistry/elements/scientists-just-got-1-step-closer-to-creating-a-superheavy-element-that-is-so-big-it-will-add-a-new-row-to-the-periodic-table
Computational and Quantum Chemistry
07 Nov, 09:57
A Bond-Based Machine Learning Model for Molecular Polarizabilities and A Priori Raman Spectra
Computational and Quantum Chemistry
05 Nov, 10:40
The bugfix release ORCA 6.0.1 will be released today
ORCA 6 introduced significant changes to the ORCA code, marking a new era for the software. Naturally, a change of this magnitude comes with some unexpected bugs. Today’s release, ORCA 6.0.1, addresses these reported issues, and it is recommended to use this updated version instead of ORCA 6.0.0.
The ORCA 6.0.1 Linux & Windows distributions now contain the official XTB 6.7.1 binary !
So there is no need to install xtb separately, if that has not been done yet.
https://orcaforum.kofo.mpg.de/app.php/dlext/?cat=25
RELEASE NOTES: https://orcaforum.kofo.mpg.de/viewtopic.php?f=60&t=12475
ORCA 6 introduced significant changes to the ORCA code, marking a new era for the software. Naturally, a change of this magnitude comes with some unexpected bugs. Today’s release, ORCA 6.0.1, addresses these reported issues, and it is recommended to use this updated version instead of ORCA 6.0.0.
The ORCA 6.0.1 Linux & Windows distributions now contain the official XTB 6.7.1 binary !
So there is no need to install xtb separately, if that has not been done yet.
https://orcaforum.kofo.mpg.de/app.php/dlext/?cat=25
RELEASE NOTES: https://orcaforum.kofo.mpg.de/viewtopic.php?f=60&t=12475
Computational and Quantum Chemistry
04 Nov, 08:57
https://research.google/blog/digitizing-smell-using-molecular-maps-to-understand-odor/
Computational and Quantum Chemistry
02 Nov, 22:07
https://techxplore.com/news/2024-10-generation-perovskite-solar-cell-absorb.html
Computational and Quantum Chemistry
01 Nov, 16:51
https://www.msn.com/en-us/news/technology/a-century-old-chemistry-rule-has-been-shown-to-be-wrong/ar-AA1tkb7V
Computational and Quantum Chemistry
01 Nov, 02:20
https://phys.org/news/2024-10-polymer-gain-spintronic-insights.html
Computational and Quantum Chemistry
29 Oct, 11:07
Cambridge Cheminformatics Meeting - 13 Nov, Hybrid (CCDC/on Zoom), free & open to all!
📅 Date: 13 November 2024
⏰ Time: 4pm (UK time)
📍 Location: Cambridge Crystallographic Data Centre (CCDC), Union Road, Cambridge/UK, or on Zoom.
🎟 Participation:
- In-person: Simply show up at the CCDC a bit before the start time.
- Online: Register at https://cam-ac-uk.zoom.us/meeting/register/tZ0lceCspjIqGtXbS--fKOlETHAlixsUNF9R#/registration
🔗 For more information about the event series, visit: https://c-inf.net/
Programme:
1. "My Learnings From Starting Standigm, a Leading Korean AI Drug Discovery Company"
📢 Speaker: Jinhan Kim, Standigm
🔗 More about the team: https://www.standigm.com/about/team
2. "Hypershape Recognition: a Generalised Moment-Based Molecular Similarity Framework"
📢 Speaker: Marcello Costamagna, University of Bergen
🔗 More about Marcello: https://kjeminytt.w.uib.no/2022/02/21/velkomen-marcello
3. "Comparison of Crystal Structure Similarity Algorithms and Analysis of Large Sets of Theoretically Predicted Structures"
📢 Speaker: Nicholas Francia, CCDC
🔗 More about Nicholas: https://scholar.google.es/citations?user=od-347UAAAAJ
🗣 Please circulate to anyone who might be interested!
The event is free and open to all. Looking forward to seeing many of you on the 13th!
📅 Date: 13 November 2024
⏰ Time: 4pm (UK time)
📍 Location: Cambridge Crystallographic Data Centre (CCDC), Union Road, Cambridge/UK, or on Zoom.
🎟 Participation:
- In-person: Simply show up at the CCDC a bit before the start time.
- Online: Register at https://cam-ac-uk.zoom.us/meeting/register/tZ0lceCspjIqGtXbS--fKOlETHAlixsUNF9R#/registration
🔗 For more information about the event series, visit: https://c-inf.net/
Programme:
1. "My Learnings From Starting Standigm, a Leading Korean AI Drug Discovery Company"
📢 Speaker: Jinhan Kim, Standigm
🔗 More about the team: https://www.standigm.com/about/team
2. "Hypershape Recognition: a Generalised Moment-Based Molecular Similarity Framework"
📢 Speaker: Marcello Costamagna, University of Bergen
🔗 More about Marcello: https://kjeminytt.w.uib.no/2022/02/21/velkomen-marcello
3. "Comparison of Crystal Structure Similarity Algorithms and Analysis of Large Sets of Theoretically Predicted Structures"
📢 Speaker: Nicholas Francia, CCDC
🔗 More about Nicholas: https://scholar.google.es/citations?user=od-347UAAAAJ
🗣 Please circulate to anyone who might be interested!
The event is free and open to all. Looking forward to seeing many of you on the 13th!
Computational and Quantum Chemistry
28 Oct, 08:33
https://phys.org/news/2024-10-spectroscopy-method-reveals-quantum-secrets.html
Computational and Quantum Chemistry
26 Oct, 23:11
#PhD
Dear colleagues,
The newly formed Semiconductors and Microelectronic systems (SAM) group at TU Berlin has 2 open PhD positions in Neuromorphic Computing and Hardware for Artificial Intelligence (AI). We’re seeking passionate, self-motivated, and creative researchers eager to design and develop novel materials and devices for bio-inspired sensing and computing.
Inspired by the biological brain, our group will work on nanoelectronic materials and devices that host an innovative hardware-based AI—**neuromorphic computing**. This approach aims to overcome the limitations of software-based AI, enhancing energy efficiency, miniaturization, privacy, and scalability.
The SAM group is led by Prof. Priyamvada Jadaun, Chair Professor of Electrical Engineering and Computer Sciences at TU Berlin. Prof. Jadaun also holds a Visiting Scholarship at the University of California, Berkeley, USA, and an Affiliate position at Lawrence Berkeley National Laboratory, USA.
Please forward this opportunity to interested candidates. Application deadline: November 18, 2024.
🔗 More details on positions:
1. https://tub.stellenticket.de/en/offers/188619/
2. https://tub.stellenticket.de/en/offers/188620/
🔗 More on the group:
1. https://pjadaun.com
2. https://www.tu.berlin/en/sam
Dear colleagues,
The newly formed Semiconductors and Microelectronic systems (SAM) group at TU Berlin has 2 open PhD positions in Neuromorphic Computing and Hardware for Artificial Intelligence (AI). We’re seeking passionate, self-motivated, and creative researchers eager to design and develop novel materials and devices for bio-inspired sensing and computing.
Inspired by the biological brain, our group will work on nanoelectronic materials and devices that host an innovative hardware-based AI—**neuromorphic computing**. This approach aims to overcome the limitations of software-based AI, enhancing energy efficiency, miniaturization, privacy, and scalability.
The SAM group is led by Prof. Priyamvada Jadaun, Chair Professor of Electrical Engineering and Computer Sciences at TU Berlin. Prof. Jadaun also holds a Visiting Scholarship at the University of California, Berkeley, USA, and an Affiliate position at Lawrence Berkeley National Laboratory, USA.
Please forward this opportunity to interested candidates. Application deadline: November 18, 2024.
🔗 More details on positions:
1. https://tub.stellenticket.de/en/offers/188619/
2. https://tub.stellenticket.de/en/offers/188620/
🔗 More on the group:
1. https://pjadaun.com
2. https://www.tu.berlin/en/sam
Computational and Quantum Chemistry
25 Oct, 00:45
https://phys.org/news/2024-10-newly-methodology-molecular-symmetry-theory.html
Computational and Quantum Chemistry
23 Oct, 22:13
https://phys.org/news/2024-10-superconductivity-insights-quantum-material-mnbi8322te8324.html
Computational and Quantum Chemistry
22 Oct, 21:27
https://www.chemistryworld.com/news/redox-fluid-ligand-stabilised-as-triradical-for-the-first-time/4019662.article
Computational and Quantum Chemistry
18 Oct, 15:00
#PostDoc
Applications are invited for a Postdoctoral position at the University of Modena and Reggio Emilia, Italy. We are seeking highly motivated researchers for a 22-monthsposition.
Research Project
The research project relies on the use/development of advanced HPC ab-initio tools for computational design of novel materials for photocatalytic, photovoltaics and battery applications. Density Functional Theory (DFT), Time-Dependent Density Functional Theory (TDDFT), and Many-Body Perturbation Theory (MBPT) will be adopted to calculate structural, electronic, and primarily optical properties (both linear and nonlinear) of alloys, surfaces, and interfaces.
Qualifications:
PhD in Physics or a closely related field.
Proven expertise in ab-initio calculations of electronic and optical properties of solids, surfaces, and low-dimensional systems.
Strong mathematical and programming skills.
Preference will be given to researchers already in Europe or who can quickly obtain a residence permit in order to start the position possibly by the end of year.
Application Process:
We strongly encourage interested candidates to submit an Expression of Interest to Professor Ivan Marri ([email protected]) and Professor Elena Degoli ([email protected]). Your application should include:
A detailed CV with a list of publications.
A comprehensive description of your scientific and computational background.
Contact information for at least one referee.
About UNIMORE:
UNIMORE boasts over 27,000 students and is located in the vibrant cities of Modena and Reggio Emilia, renowned for their high quality of life. The region surrounding UNIMORE is a hub for technological innovation, making it an ideal environment for cutting-edge research.
Applications are invited for a Postdoctoral position at the University of Modena and Reggio Emilia, Italy. We are seeking highly motivated researchers for a 22-monthsposition.
Research Project
The research project relies on the use/development of advanced HPC ab-initio tools for computational design of novel materials for photocatalytic, photovoltaics and battery applications. Density Functional Theory (DFT), Time-Dependent Density Functional Theory (TDDFT), and Many-Body Perturbation Theory (MBPT) will be adopted to calculate structural, electronic, and primarily optical properties (both linear and nonlinear) of alloys, surfaces, and interfaces.
Qualifications:
PhD in Physics or a closely related field.
Proven expertise in ab-initio calculations of electronic and optical properties of solids, surfaces, and low-dimensional systems.
Strong mathematical and programming skills.
Preference will be given to researchers already in Europe or who can quickly obtain a residence permit in order to start the position possibly by the end of year.
Application Process:
We strongly encourage interested candidates to submit an Expression of Interest to Professor Ivan Marri ([email protected]) and Professor Elena Degoli ([email protected]). Your application should include:
A detailed CV with a list of publications.
A comprehensive description of your scientific and computational background.
Contact information for at least one referee.
About UNIMORE:
UNIMORE boasts over 27,000 students and is located in the vibrant cities of Modena and Reggio Emilia, renowned for their high quality of life. The region surrounding UNIMORE is a hub for technological innovation, making it an ideal environment for cutting-edge research.
Computational and Quantum Chemistry
18 Oct, 08:22
https://www.chemistryworld.com/news/twenty-ways-ai-is-advancing-chemistry/4020269.article
Computational and Quantum Chemistry
17 Oct, 08:57
First coherent picture of an atomic nucleus made of quarks and gluons
https://phys.org/news/2024-10-coherent-picture-atomic-nucleus-quarks.html
https://phys.org/news/2024-10-coherent-picture-atomic-nucleus-quarks.html
Computational and Quantum Chemistry
16 Oct, 18:05
https://techxplore.com/news/2024-10-apple-artificial-intelligence-illusion.html
Computational and Quantum Chemistry
15 Oct, 12:07
The Jekyll-and-Hyde electron transfer chemistry of hydrogen bonds
Computational and Quantum Chemistry
14 Oct, 09:03
https://www.chemistryworld.com/news/quantum-tunnelling-explains-why-several-supposedly-stable-benzene-isomers-will-never-be-made/4020284.article
Computational and Quantum Chemistry
11 Oct, 08:30
https://youtu.be/pWlk1gLkF2Y?si=uy790FpHEz6LSjQu
Computational and Quantum Chemistry
10 Oct, 08:46
https://phys.org/news/2024-10-chirality-strength-coupling-nuclear.html
Computational and Quantum Chemistry
08 Oct, 11:48
#postdoc
The theory group led by Dr. Erik van Loon at Lund University, Sweden is looking to hire a postdoctoral researcher on altermagnetism. The group's research is focused on correlated materials and their collective excitations, described using electronic structure and dynamical mean-field theory approaches. This project will use these methods to describe altermagnets, a recently discovered new class of magnetic materials. The research will take place at the Division of Mathematical Physics, Department of Physics and collaboration with the NanoLund research area and the Lund Institute of Advanced Neutron and X-Ray science are expected.
This recruitment is connected to the Wallenberg Initiative Materials Science for Sustainability (WISE, wise-materials.org). WISE, funded by the Knut and Alice Wallenberg Foundation, is the largest-ever investment in materials science in Sweden and will encompass major efforts at Sweden’s foremost universities over the course of 10 years. The vision is a sustainable future through materials science.
The postdoctoral position is for two years. The application deadline is Oct 28, 2024. The full advertisement is available and applications should be submitted via the following website:
https://lu.varbi.com/en/what:job/jobID:757085/
The theory group led by Dr. Erik van Loon at Lund University, Sweden is looking to hire a postdoctoral researcher on altermagnetism. The group's research is focused on correlated materials and their collective excitations, described using electronic structure and dynamical mean-field theory approaches. This project will use these methods to describe altermagnets, a recently discovered new class of magnetic materials. The research will take place at the Division of Mathematical Physics, Department of Physics and collaboration with the NanoLund research area and the Lund Institute of Advanced Neutron and X-Ray science are expected.
This recruitment is connected to the Wallenberg Initiative Materials Science for Sustainability (WISE, wise-materials.org). WISE, funded by the Knut and Alice Wallenberg Foundation, is the largest-ever investment in materials science in Sweden and will encompass major efforts at Sweden’s foremost universities over the course of 10 years. The vision is a sustainable future through materials science.
The postdoctoral position is for two years. The application deadline is Oct 28, 2024. The full advertisement is available and applications should be submitted via the following website:
https://lu.varbi.com/en/what:job/jobID:757085/
Computational and Quantum Chemistry
08 Oct, 09:18
https://phys.org/news/2024-10-ai-quantum-mechanics-team-drug.html#
Computational and Quantum Chemistry
07 Oct, 16:03
https://www.msn.com/en-us/money/savingandinvesting/hydrogen-bonding-discovery-could-transform-the-use-of-glowing-properties-in-organic-materials/ar-AA1rQ3DS?ocid=msedgntp&pc=DCTS&cvid=cea33eb8e1484bedbf79a6653de86969&ei=28
Computational and Quantum Chemistry
04 Oct, 08:50
Linus Pauling Was Right: Scientists Confirm Century-Old Electron Bonding Theory
https://scitechdaily.com/linus-pauling-was-right-scientists-confirm-century-old-electron-bonding-theory/
https://scitechdaily.com/linus-pauling-was-right-scientists-confirm-century-old-electron-bonding-theory/
Computational and Quantum Chemistry
03 Oct, 09:25
📢 SIESTA School 2024 (Nov 11-15) 🖥🌍
🔗 Registration: https://forms.office.com/e/v4SpvfqNXj
ℹ️ Info: https://siesta-project.org/siesta/events/SIESTA_School-2024/
🧑🔬 The SIESTA School 2024 is open to students and researchers interested in using first-principles techniques to simulate atomic-scale properties of matter. Focused on the SIESTA method, the school offers theoretical foundations, hands-on sessions, and discussions with experts.
🗓 Key Dates:
Application Deadline: Oct 31, 2024
Acceptance Notice: Nov 1, 2024
📍 Highlights:
Online format
Hands-on sessions using MareNostrum 5 (Barcelona Supercomputing Center)
Lectures from SIESTA developers
Please provide an institutional email when applying.
🔗 Apply Now: https://forms.office.com/e/v4SpvfqNXj
Best regards,
The School Organisers
🔗 Registration: https://forms.office.com/e/v4SpvfqNXj
ℹ️ Info: https://siesta-project.org/siesta/events/SIESTA_School-2024/
🧑🔬 The SIESTA School 2024 is open to students and researchers interested in using first-principles techniques to simulate atomic-scale properties of matter. Focused on the SIESTA method, the school offers theoretical foundations, hands-on sessions, and discussions with experts.
🗓 Key Dates:
Application Deadline: Oct 31, 2024
Acceptance Notice: Nov 1, 2024
📍 Highlights:
Online format
Hands-on sessions using MareNostrum 5 (Barcelona Supercomputing Center)
Lectures from SIESTA developers
Please provide an institutional email when applying.
🔗 Apply Now: https://forms.office.com/e/v4SpvfqNXj
Best regards,
The School Organisers
Computational and Quantum Chemistry
03 Oct, 07:12
https://phys.org/news/2023-12-ai-method-soft-chapter-density.html?utm_source=perplexity
Computational and Quantum Chemistry
27 Sep, 15:40
Open Access
https://www.nature.com/articles/s41597-022-01177-w
https://www.nature.com/articles/s41597-022-01177-w
Computational and Quantum Chemistry
25 Sep, 14:15
https://phys.org/news/2024-09-adding-alternating-magnetic-field-layers.html
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