🌟 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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*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!!
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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
ACS Publications
Atomistic Insights into Silicate Dissolution of Metakaolinite under Alkaline Conditions: Ab Initio Quantum Mechanical Investigation
This study employs computational chemistry to investigate the detailed mechanisms behind the dissolution of thermally activated clays, which are emerging as promising supplementary cementitious materials (SCM) for enhancing concrete properties and reducing…
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
pubs.rsc.org
Unifying thermochemistry concepts in computational heterogeneous catalysis
Thermophysical properties of adsorbates and gas-phase species define the free energy landscape of heterogeneously catalyzed processes and are pivotal for an atomistic understanding of the catalyst performance. These thermophysical properties, such as the…
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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.
This open-source package enables automated initial structure generation for explicitly solvated systems. This includes input file preparation. Additionally automated QM/MM trajectory generation and microsolvated cluster extraction is supported for the explicitly solvated systems.
https://autosolvate.che230059.projects.jetstream-cloud.org
https://autosolvate.che230059.projects.jetstream-cloud.org
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Read the paper
Chatbot-assisted quantum chemistry for explicitly solvated molecules
https://pubs.rsc.org/en/content/articlehtml/2025/sc/d4sc08677e
Chatbot-assisted quantum chemistry for explicitly solvated molecules
https://pubs.rsc.org/en/content/articlehtml/2025/sc/d4sc08677e
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Open Access
https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.70059?msockid=206fbcc2d9a9624b1000af50d8d063b0
https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.70059?msockid=206fbcc2d9a9624b1000af50d8d063b0
Wiley Online Library
Scaling of the GROMACS Molecular Dynamics Code to 65k CPU Cores on an HPC Cluster
We benchmarked the performance of the GROMACS 2024 molecular dynamics (MD) code on a modern high-performance computing (HPC) cluster with AMD CPUs on up to 65,536 CPU cores with input systems ranging...
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MOPAC version 23.1.0 released!
This is the first open-source MOPAC release under an Apache license. The switch from an LGPL license is to encourage and facilitate more contributions from industry. This release also adds a version command to the recent API that will be used by MOPAC's upcoming Python wrapper library, mopactools.
Less visible are various bug fixes and portability enhancements. The standalone distribution is still not built with MDI support enabled, but the conda-forge distribution of this MOPAC version will have MDI support enabled and depend on the MDI library available through conda-forge. Several build options have been added (USE_C_MALLOC, FORCE_EXPORT_SYMBOLS) that allow MOPAC to be built using recent versions of the LLVM Flang compiler, which will hopefully enable MOPAC to complete its migration to LLVM Flang on conda-forge.
https://github.com/openmopac/mopac/releases/tag/v23.1.0
This is the first open-source MOPAC release under an Apache license. The switch from an LGPL license is to encourage and facilitate more contributions from industry. This release also adds a version command to the recent API that will be used by MOPAC's upcoming Python wrapper library, mopactools.
Less visible are various bug fixes and portability enhancements. The standalone distribution is still not built with MDI support enabled, but the conda-forge distribution of this MOPAC version will have MDI support enabled and depend on the MDI library available through conda-forge. Several build options have been added (USE_C_MALLOC, FORCE_EXPORT_SYMBOLS) that allow MOPAC to be built using recent versions of the LLVM Flang compiler, which will hopefully enable MOPAC to complete its migration to LLVM Flang on conda-forge.
https://github.com/openmopac/mopac/releases/tag/v23.1.0
GitHub
Release MOPAC version 23.1.0 · openmopac/mopac
This is the first open-source MOPAC release under an Apache license. The switch from an LGPL license is to encourage and facilitate more contributions from industry. This release also adds a versio...
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