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
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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
👍5❤3🤮1
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