Emory University has developed AutoSolvateWeb, a user-friendly chatbot designed to make complex quantum mechanical simulations accessible to nonexperts, including undergraduate chemistry majors. This free, cloud-based platform guides users through setting up molecular simulations and visualizing molecules in solution via natural language interactions.
https://news.emory.edu/features/2025/03/esc_chatbot_chemistry_nonexperts_26-03-2025/index.html
https://news.emory.edu/features/2025/03/esc_chatbot_chemistry_nonexperts_26-03-2025/index.html
news.emory.edu
Chatbot opens quantum world of computational chemistry to nonexperts
A web platform developed at Emory uses a chatbot to enable any chemist — including undergraduate chemistry majors — to configure and execute complex quantum mechanical simulations through chatting.
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The webinar "Modelling antibodies in the post-Alphafold era: where are we now?" is next week on Tuesday 8 April at 15:00 CET
Don't forget to register ➡️ bit.ly/4bYUozP
#antibody #HADDOCK #AlphaFold #proteindesign #compchem
@amjjbonvin.bsky.social
Don't forget to register ➡️ bit.ly/4bYUozP
#antibody #HADDOCK #AlphaFold #proteindesign #compchem
@amjjbonvin.bsky.social
BioExcel - Centre of Excellence for Computation Biomolecular Research
Webinar: Modelling antibodies in the post-Alphafold era: where are we now? (2025-4-8)
Visit the post for more.
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🔬 Pre-announcement: Over 30 Marie Skłodowska-Curie Postdoc Fellowships
The Institute of Physics of the Czech Academy of Sciences (FZU) is offering a prestigious 2-year postdoctoral fellowship program under the Physics for Future (P4F) Marie Skłodowska-Curie COFUND initiative.
🌍 Host institutions:
FZU: https://www.fzu.cz/
ELI Beamlines: https://www.eli-beams.eu/
Program site: https://p4f.fzu.cz/
🧪 Fields of research include:
Condensed matter physics, astronomy, astrophysics, cosmology, atomic/molecular/chemical physics, biophysics, fluids and plasma (incl. surface physics), high-energy physics, nanomaterials, nuclear physics, optics, and statistical physics.
📅 Timeline
Call opens: August 2025
Deadline: 10 October 2025
Number of fellowships: 33
🎓 Eligibility requirements
Ph.D. completed (or all requirements fulfilled) by the deadline
Max. 8 years of postdoctoral experience
Must comply with the MSCA mobility rule (not have resided/worked in Czechia for more than 12 months in the last 3 years before the deadline)
💶 What’s included
2-year employment contract
Monthly gross salary:
• €3,232 (no family allowance)
• €3,416 (with family allowance)
Generous research expenses
Career development support and training in soft/transferable skills
📨 How to apply
Submit your project proposal in English via the online portal:
➡️ https://p4f.fzu.cz/
📧 For inquiries:
Contact Markéta Iffland – p4f@fzu.cz
#Postdoc #Fellowship #MarieCurie #MSCA #Physics #ResearchOpportunity #Czechia #FZU #ELIBeamlines #P4F #CondensedMatter #Astrophysics #Optics #HighEnergyPhysics #NanoScience
The Institute of Physics of the Czech Academy of Sciences (FZU) is offering a prestigious 2-year postdoctoral fellowship program under the Physics for Future (P4F) Marie Skłodowska-Curie COFUND initiative.
🌍 Host institutions:
FZU: https://www.fzu.cz/
ELI Beamlines: https://www.eli-beams.eu/
Program site: https://p4f.fzu.cz/
🧪 Fields of research include:
Condensed matter physics, astronomy, astrophysics, cosmology, atomic/molecular/chemical physics, biophysics, fluids and plasma (incl. surface physics), high-energy physics, nanomaterials, nuclear physics, optics, and statistical physics.
📅 Timeline
Call opens: August 2025
Deadline: 10 October 2025
Number of fellowships: 33
🎓 Eligibility requirements
Ph.D. completed (or all requirements fulfilled) by the deadline
Max. 8 years of postdoctoral experience
Must comply with the MSCA mobility rule (not have resided/worked in Czechia for more than 12 months in the last 3 years before the deadline)
💶 What’s included
2-year employment contract
Monthly gross salary:
• €3,232 (no family allowance)
• €3,416 (with family allowance)
Generous research expenses
Career development support and training in soft/transferable skills
📨 How to apply
Submit your project proposal in English via the online portal:
➡️ https://p4f.fzu.cz/
📧 For inquiries:
Contact Markéta Iffland – p4f@fzu.cz
#Postdoc #Fellowship #MarieCurie #MSCA #Physics #ResearchOpportunity #Czechia #FZU #ELIBeamlines #P4F #CondensedMatter #Astrophysics #Optics #HighEnergyPhysics #NanoScience
FZU
Fyzikální ústav Akademie věd České republiky
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Dear Ladies and Gentlemen,
Greetings.
As part of VCCA-2025 [11-15 Aug 2025], there will be a virtual symposium on
chemistry and its applications.
You are invited to submit an abstract and participate.
Visit the following;
VCCA-2025; https://sites.google.com/uom.ac.mu/vcca-2025/home
Virtual Symposium on Computational Chemistry:
https://sites.google.com/uom.ac.mu/vcca-2025/symposium?authuser=0
Greetings.
As part of VCCA-2025 [11-15 Aug 2025], there will be a virtual symposium on
chemistry and its applications.
You are invited to submit an abstract and participate.
Visit the following;
VCCA-2025; https://sites.google.com/uom.ac.mu/vcca-2025/home
Virtual Symposium on Computational Chemistry:
https://sites.google.com/uom.ac.mu/vcca-2025/symposium?authuser=0
Google
VCCA-2025
Deadline to submit abstract: 15 April 2025 10 May 2025 Click here to submit abstract
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🚨 PhD Position in Machine Learning for Orbital-Free Density Functional Theory 🚨
📍 Heidelberg University, Germany
The Institute for Theoretical Physics (ITP) and the Interdisciplinary Center for Scientific Computing (IWR) invite applications for a PhD position in physics, focusing on orbital-free density functional theory (OF-DFT) using machine-learned functionals.
🔬 Research Focus:
Orbital-free density functional theory offers computational accuracy comparable to coupled-cluster methods but at significantly lower computational cost. Currently, precise density functionals are limited, especially for open-shell systems. This project will implement and extend an existing codebase using machine learning techniques to develop high-quality functionals for open-shell systems.
👩💻 Candidate Profile:
- Background in Physics, Chemistry, or Computer Science
- Familiarity with condensed matter physics or theoretical chemistry
- Strong programming skills (Python, C, and Torch preferred)
- Motivation for collaborative, interdisciplinary research
👥 Supervisors:
- Prof. Maurits W. Haverkort (ITP)
- Prof. Fred Hamprecht (IWR)
📧 Apply by: April 30, 2025
Send applications to:
👉 m.w.haverkort@thphys.uni-heidelberg.de
Don't miss this exciting research opportunity!
#PhD #MachineLearning #Physics #Chemistry #DensityFunctionalTheory #OFDFT #HeidelbergUniversity #ResearchOpportunity
📍 Heidelberg University, Germany
The Institute for Theoretical Physics (ITP) and the Interdisciplinary Center for Scientific Computing (IWR) invite applications for a PhD position in physics, focusing on orbital-free density functional theory (OF-DFT) using machine-learned functionals.
🔬 Research Focus:
Orbital-free density functional theory offers computational accuracy comparable to coupled-cluster methods but at significantly lower computational cost. Currently, precise density functionals are limited, especially for open-shell systems. This project will implement and extend an existing codebase using machine learning techniques to develop high-quality functionals for open-shell systems.
👩💻 Candidate Profile:
- Background in Physics, Chemistry, or Computer Science
- Familiarity with condensed matter physics or theoretical chemistry
- Strong programming skills (Python, C, and Torch preferred)
- Motivation for collaborative, interdisciplinary research
👥 Supervisors:
- Prof. Maurits W. Haverkort (ITP)
- Prof. Fred Hamprecht (IWR)
📧 Apply by: April 30, 2025
Send applications to:
👉 m.w.haverkort@thphys.uni-heidelberg.de
Don't miss this exciting research opportunity!
#PhD #MachineLearning #Physics #Chemistry #DensityFunctionalTheory #OFDFT #HeidelbergUniversity #ResearchOpportunity
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BF01397394.pdf
841.6 KB
📄 Seminal Paper
Heitler, W., & London, F.
Wechselwirkung neutraler Atome und homöopolare Bindung nach der Quantenmechanik
Zeitschrift für Physik, 44, 455–472 (1927).
🔗 https://doi.org/10.1007/BF01397394
One of the first quantum mechanical treatments of the chemical bond, the Heitler–London approach explained bonding in the hydrogen molecule by considering the exchange of electrons between atoms. This work laid the theoretical groundwork for the concept of electron sharing and resonance in molecules—a key idea that influenced later methodologies.
Heitler, W., & London, F.
Wechselwirkung neutraler Atome und homöopolare Bindung nach der Quantenmechanik
Zeitschrift für Physik, 44, 455–472 (1927).
🔗 https://doi.org/10.1007/BF01397394
One of the first quantum mechanical treatments of the chemical bond, the Heitler–London approach explained bonding in the hydrogen molecule by considering the exchange of electrons between atoms. This work laid the theoretical groundwork for the concept of electron sharing and resonance in molecules—a key idea that influenced later methodologies.
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📚 *PhD Opportunity in Condensed Matter Theory*
🔬 *Theory of Spin-Triplet Transport in Hybrid Superconducting Heterostructures*
📍 *PHELIQS (Grenoble) & CINaM (Marseille), France*
---
🗒 *Context:*
Bridging spintronics and superconductivity provides unique opportunities for advancing quantum technologies, especially at ultralow temperatures. The SUPERSPIN consortium aims to explore spin phenomena at superconductor/magnet interfaces, focusing on unconventional spin currents and their applications.
⚙️ *Scope of Work:*
• Investigate injection/conversion of spin-triplet Cooper pairs in noncollinear antiferromagnets.
• Develop multiband models for spin texture, interfacial scattering, and Andreev reflection.
• Extend the quasiclassical Usadel-Keldysh formalism to multiband systems and Josephson junctions.
• Model ultrafast spin-polarized quasiparticle injection and its effect on superconducting order parameters using advanced theoretical frameworks (Keldysh formalism, time-dependent Ginzburg-Landau, and Landau-Lifshitz equations).
🎯 *Candidate Duties:*
• Join a theory team led by M. Houzet, J. Meyer (Grenoble), and A. Manchon (Marseille).
• Develop theoretical models and computational simulations.
• Apply quasiclassical, field theory, and tight-binding approaches.
✉️ *Contact:*
manuel.houzet@cea.fr
🔬 *Theory of Spin-Triplet Transport in Hybrid Superconducting Heterostructures*
📍 *PHELIQS (Grenoble) & CINaM (Marseille), France*
---
🗒 *Context:*
Bridging spintronics and superconductivity provides unique opportunities for advancing quantum technologies, especially at ultralow temperatures. The SUPERSPIN consortium aims to explore spin phenomena at superconductor/magnet interfaces, focusing on unconventional spin currents and their applications.
⚙️ *Scope of Work:*
• Investigate injection/conversion of spin-triplet Cooper pairs in noncollinear antiferromagnets.
• Develop multiband models for spin texture, interfacial scattering, and Andreev reflection.
• Extend the quasiclassical Usadel-Keldysh formalism to multiband systems and Josephson junctions.
• Model ultrafast spin-polarized quasiparticle injection and its effect on superconducting order parameters using advanced theoretical frameworks (Keldysh formalism, time-dependent Ginzburg-Landau, and Landau-Lifshitz equations).
🎯 *Candidate Duties:*
• Join a theory team led by M. Houzet, J. Meyer (Grenoble), and A. Manchon (Marseille).
• Develop theoretical models and computational simulations.
• Apply quasiclassical, field theory, and tight-binding approaches.
✉️ *Contact:*
manuel.houzet@cea.fr
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hou_et_al_2025_accurate_and_affordable_simulation_of_molecular_infrared.pdf
5.7 MB
Accurate and Affordable Simulation of Molecular Infrared Spectra with AIQM Models
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***PhD Position***
The section for Autonomous Materials Discovery (AMD) at the Department of Energy Conversion and Storage, Technical University ofr Denmark (DTU Energy) is looking for an outstanding candidate for a PhD scholarship within the field of multiscale modelling of corrosion processes in Ni/molten salts interfaces. The project is led by Prof. Ivano Castelli, and includes collaboration with experimentalists at DTU, who will verify the computational predictions as well as Saltfoss Energy.
Please find more information at the application link below:
https://efzu.fa.em2.oraclecloud.com/hcmUI/CandidateExperience/en/sites/CX_2001/job/5045/?utm_medium=jobshare&utm_source=External+Job+Share
The section for Autonomous Materials Discovery (AMD) at the Department of Energy Conversion and Storage, Technical University ofr Denmark (DTU Energy) is looking for an outstanding candidate for a PhD scholarship within the field of multiscale modelling of corrosion processes in Ni/molten salts interfaces. The project is led by Prof. Ivano Castelli, and includes collaboration with experimentalists at DTU, who will verify the computational predictions as well as Saltfoss Energy.
Please find more information at the application link below:
https://efzu.fa.em2.oraclecloud.com/hcmUI/CandidateExperience/en/sites/CX_2001/job/5045/?utm_medium=jobshare&utm_source=External+Job+Share
DTU Career Site
PhD scholarship in multiscale modelling of corrosion processes in molten salts - DTU Energy
The section for Autonomous Materials Discovery (AMD) at DTU Energy is looking for an outstanding candidate for a PhD scholarship within the field of multiscale modelling of corrosion processes in Ni/molten salts interfaces.
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