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
ACS Publications
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows
Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows. MLatom 3 is a program package designed to…
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🚨 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:
✉️ oleksandrmalyi@gmail.com
🌐 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:
✉️ oleksandrmalyi@gmail.com
🌐 Learn more: www.oimalyi.org
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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
Chemistry World
Time to stop mentioning alkyl group inductive effects
New computational evidence reiterates that alkyl groups are inductively electron-withdrawing and that hyperconjugation dominates
152154a0.pdf
974.6 KB
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.
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🔥 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!
GitHub
Release CP2K v2025.1 · cp2k/cp2k
New Features
BSE: Optical spectra, BSE@evGW(0), and lots more (#3628, #3659, #3781, #3793, #3815)
Real time Bethe-Salpeter Propagation (#3691)
Harris and EHT methods incl. LS solver (#3665, #3780,...
BSE: Optical spectra, BSE@evGW(0), and lots more (#3628, #3659, #3781, #3793, #3815)
Real time Bethe-Salpeter Propagation (#3691)
Harris and EHT methods incl. LS solver (#3665, #3780,...
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High profile chemistry journal removed from Web of Science index | News | Chemistry World https://search.app/gb1gys2NANkfrBH97
Chemistry World
High profile chemistry journal removed from Web of Science index
Elsevier journal delisted over editorial quality concerns
🌟 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
winterschool.cc
Virtual Winter School on Computational Chemistry - Home
Online congress discussing state of the art computational chemistry
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🌟 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—subnoscriptions 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—subnoscriptions 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
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🚀 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! 🌟
Avogadro Discussion
Discussion about the Avogadro molecular editor
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