Funded #PhD with focus on #cheminformatics #DrugDesign at University of Hamburg (Germany) ref: 148 | start: 01-Sep-2025 | duration: 3 years | closing: 27-Jun-2025 #CompChem
https://www.uni-hamburg.de/en/stellenangebote/ausschreibung.html?jobID=8e7216d7ba4ae403a7e544cf677bbe4530821467
https://www.uni-hamburg.de/en/stellenangebote/ausschreibung.html?jobID=8e7216d7ba4ae403a7e544cf677bbe4530821467
www.uni-hamburg.de
Job advertisement
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For a particle in a one-dimensional box of length L, what are the allowed energy
Anonymous Quiz
21%
Eₙ = n²h² / (8mL²), where n = 0, 1, 2, ...
53%
Eₙ = n²h² / (8mL²), where n = 1, 2, 3, ...
17%
Eₙ = (n + 1/2)ħω
7%
All non-negative energies are allowed.
3%
Eₙ = nh / (2mL)
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🔷 CrysX – 3D Viewer
A high-fidelity cross-platform tool for crystal and molecular visualization
🧊 CrysX – Crystal Visualizer is a powerful application compatible with Windows, macOS, Linux, and Android. Built on the Unity3D engine, it offers unmatched graphical quality**—outperforming all existing tools for viewing molecules, crystals, and isosurfaces.
📂 Supports multiple file formats:
`.cif`, `.xyz`, `.cub`, `.mol`, `POSCAR`, `CONTCAR`, `extXYZ`, and Turbomole format.
🎓 **Designed for researchers, it allows:
▪️ Creation of illustrations for papers, graphical abstracts, journal covers, theses, and dissertations
▪️ Visualization of lattice planes, electric/magnetic field vectors
▪️ Modeling of supercells, thin films/quantum wells, quantum dots
▪️ Manipulation of structures (e.g., vacancies, impurities)
▪️ Measurement of bond angles and lengths
📘 Despite its advanced features, CrysX is easy to use and comes with detailed documentation and YouTube tutorials.
🔗 Learn more and download:
👉 [https://www.bragitoff.com/crysx-3d-viewer/](https://www.bragitoff.com/crysx-3d-viewer/)
\#Crystallography #MolecularVisualization #MaterialsScience #ResearchTools #CrystalViewer #CrysX #3DViewer #ComputationalChemistry #ScientificSoftware
A high-fidelity cross-platform tool for crystal and molecular visualization
🧊 CrysX – Crystal Visualizer is a powerful application compatible with Windows, macOS, Linux, and Android. Built on the Unity3D engine, it offers unmatched graphical quality**—outperforming all existing tools for viewing molecules, crystals, and isosurfaces.
📂 Supports multiple file formats:
`.cif`, `.xyz`, `.cub`, `.mol`, `POSCAR`, `CONTCAR`, `extXYZ`, and Turbomole format.
🎓 **Designed for researchers, it allows:
▪️ Creation of illustrations for papers, graphical abstracts, journal covers, theses, and dissertations
▪️ Visualization of lattice planes, electric/magnetic field vectors
▪️ Modeling of supercells, thin films/quantum wells, quantum dots
▪️ Manipulation of structures (e.g., vacancies, impurities)
▪️ Measurement of bond angles and lengths
📘 Despite its advanced features, CrysX is easy to use and comes with detailed documentation and YouTube tutorials.
🔗 Learn more and download:
👉 [https://www.bragitoff.com/crysx-3d-viewer/](https://www.bragitoff.com/crysx-3d-viewer/)
\#Crystallography #MolecularVisualization #MaterialsScience #ResearchTools #CrystalViewer #CrysX #3DViewer #ComputationalChemistry #ScientificSoftware
BragitOff.com
CrysX - 3D Viewer - BragitOff.com
by Manas Sharma (Phys Whiz) The Crystal Visualizer tool offers cross-platform compatibility, being accessible on Windows, MacOS, Linux, and Android devices. This sophisticated…
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🚨 *It’s happening tomorrow!*
Join us for a *special extra event* at the Virtual Winter School on Computational Chemistry (VWSCC) featuring the launch of Q-Chem 6.3.
🧪 *Free registration* gives you access to:
• A full day of live webinars
• Hands-on exercises
• In-depth demos of new features
• Interaction with the Q-Chem developers
🕔 *Schedule (Central European Time - CET)*:
• 17:00 — *Introduction to Q-Chem & IQmol* (Shannon Houck)
• 17:30 — *Exercise: Plotting and Interpreting MOs and IR spectra*
• 17:50 — *DFT & Energy Decomposition Analysis* (Martin Head-Gordon)
• 18:20 — *Exercise: DFT & EDA*
• 18:40 — *Excited States* (Kaushik Nanda)
• 19:10 — *Exercises: Excited States & Spectroscopy*
• 19:30 — *Q-Cloud: Introduction and Demonstration* (Shannon Houck)
• 19:45 — *Closing Remarks & What’s New in Q-Chem 6.3* (Shannon Houck)
🔗 Sign up now (free): https://winterschool.cc
\#VWSCC #QChem #QChem63 #ComputationalChemistry #QuantumChemistry #DFT
Join us for a *special extra event* at the Virtual Winter School on Computational Chemistry (VWSCC) featuring the launch of Q-Chem 6.3.
🧪 *Free registration* gives you access to:
• A full day of live webinars
• Hands-on exercises
• In-depth demos of new features
• Interaction with the Q-Chem developers
🕔 *Schedule (Central European Time - CET)*:
• 17:00 — *Introduction to Q-Chem & IQmol* (Shannon Houck)
• 17:30 — *Exercise: Plotting and Interpreting MOs and IR spectra*
• 17:50 — *DFT & Energy Decomposition Analysis* (Martin Head-Gordon)
• 18:20 — *Exercise: DFT & EDA*
• 18:40 — *Excited States* (Kaushik Nanda)
• 19:10 — *Exercises: Excited States & Spectroscopy*
• 19:30 — *Q-Cloud: Introduction and Demonstration* (Shannon Houck)
• 19:45 — *Closing Remarks & What’s New in Q-Chem 6.3* (Shannon Houck)
🔗 Sign up now (free): https://winterschool.cc
\#VWSCC #QChem #QChem63 #ComputationalChemistry #QuantumChemistry #DFT
winterschool.cc
Virtual Winter School on Computational Chemistry - Home
Online congress discussing state of the art computational chemistry
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Modern algorithms and ML models can dramatically accelerate R&D, helping companies find better molecules faster. But knowing how to incorporate computation isn't easy, and building the right infrastructure and expertise can take months or years.
Use modern computational techniques to design, simulate, and analyze molecules and materials through our web platform or API.
https://rowansci.com
Use modern computational techniques to design, simulate, and analyze molecules and materials through our web platform or API.
https://rowansci.com
Rowan Documentation
Rowan | ML-Powered Molecular Design and Simulation
Rowan is a cloud-based computational chemistry platform for molecular property prediction, simulation, and protein–ligand complex modeling at the boundary of physics and machine learning.
👍4❤1
Dear coworkers,
this is the link for the ORCA 6.1 webinar with the big ORCA 6.1. Release Event.
https://eu02web.zoom-x.de/j/68153270207?pwd=g9cZfX0KqzNgf2RRO7ibKGDBxAi3yb.1
Passcode:297206
please check the forum for more details.
https://orcaforum.kofo.mpg.de/viewtopic.php?f=8&t=13462
The webinar will start tomorrow at CEST 12.00 but participants
will be able to dial in at 11.30.
this is the link for the ORCA 6.1 webinar with the big ORCA 6.1. Release Event.
https://eu02web.zoom-x.de/j/68153270207?pwd=g9cZfX0KqzNgf2RRO7ibKGDBxAi3yb.1
Passcode:297206
please check the forum for more details.
https://orcaforum.kofo.mpg.de/viewtopic.php?f=8&t=13462
The webinar will start tomorrow at CEST 12.00 but participants
will be able to dial in at 11.30.
🔥11
📢 Postdoctoral Opportunity – CEA Paris-Saclay
A 2-year postdoc position is open at CEA Bruyères-le-Châtel / Université Paris-Saclay in collaboration with Dr. Marc Torrent and Dr. Fabien Bruneval.
🔬 Topic:
Excited electronic states using the GW approximation within the Projector Augmented-Wave (PAW) approach.
The goal is to resolve current limitations in GW+PAW calculations and integrate improvements into the ABINIT open-source software.
💻 Work involves both theoretical development and implementation, with access to CEA’s HPC infrastructure.
🎓 Requirements:
* PhD in physics or related field (obtained < 3 years ago, per French rules)
* Strong background in solid-state physics & programming
* Willingness to collaborate with multiple teams and contribute to ABINIT
📄 Full announcement (PDF):
http://www.molgw.org/documents/postdoc_gwpawhpc.pdf
📬 Applications to:
📧 marc.torrent@cea.fr
📧 fabien.bruneval@cea.fr
A 2-year postdoc position is open at CEA Bruyères-le-Châtel / Université Paris-Saclay in collaboration with Dr. Marc Torrent and Dr. Fabien Bruneval.
🔬 Topic:
Excited electronic states using the GW approximation within the Projector Augmented-Wave (PAW) approach.
The goal is to resolve current limitations in GW+PAW calculations and integrate improvements into the ABINIT open-source software.
💻 Work involves both theoretical development and implementation, with access to CEA’s HPC infrastructure.
🎓 Requirements:
* PhD in physics or related field (obtained < 3 years ago, per French rules)
* Strong background in solid-state physics & programming
* Willingness to collaborate with multiple teams and contribute to ABINIT
📄 Full announcement (PDF):
http://www.molgw.org/documents/postdoc_gwpawhpc.pdf
📬 Applications to:
📧 marc.torrent@cea.fr
📧 fabien.bruneval@cea.fr
❤4
Enhancing Chemical Synthesis Planning: Automated Quantum Mechanics-Based Regioselectivity Prediction for C-H Activation with Directing Groups
https://chemrxiv.org/engage/chemrxiv/article-details/677fbf8081d2151a02705e45
https://chemrxiv.org/engage/chemrxiv/article-details/677fbf8081d2151a02705e45
ChemRxiv
Enhancing Chemical Synthesis Planning: Automated Quantum Mechanics-Based Regioselectivity Prediction for C-H Activation with Directing…
The mild and selective functionalization of carbon-hydrogen (C-H) bonds remains a pivotal challenge in organic synthesis, crucial for developing complex molecular architectures in pharmaceuticals, polymers, and agrochemicals. Despite advancements in directing…
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The new xTB version will be groundbreaking. While we wait for the big release, read the news:
https://chemrxiv.org/engage/chemrxiv/article-details/685434533ba0887c335fc974
https://chemrxiv.org/engage/chemrxiv/article-details/685434533ba0887c335fc974
ChemRxiv
g-xTB: A General-Purpose Extended Tight-Binding Electronic Structure Method For the Elements H to Lr (Z=1–103)
We present g-xTB, a next-generation semi-empirical electronic structure method derived from tight-binding (TB) approximations to Kohn–Sham density functional theory (KS-DFT). Designed to bridge the gap between semi-empirical quantum mechanical (SQM) approaches…
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📢 PhD Position – Computational Charge Transport in Biomolecular Junctions
📍 University of South Bohemia, České Budějovice, Czech Republic
🧬 Department of Physics – Faculty of Science
The Department of Physics invites applications for a PhD position (co-funded by GACR) on the project:
"Mechanisms and dynamics of charge transport in biomolecular junctions"
📅 Start: Immediately
🔬 Research Focus
Charge-transfer properties of organic molecules and small metalloproteins between metal contacts. Simulations will use:
• Non-adiabatic molecular dynamics (NAMD) with tight-binding (TB) potentials
• Classical MD, DFT, and hybrid QM/MM methods (GROMACS, CP2K)
🎓 Candidate Profile
• MSc (or equivalent) in computational physics, theoretical chemistry, or related field
• Strong motivation for research in an international setting
• Experience with non-adiabatic dynamics, electronic transport, and/or code development (C, Fortran, Python) is a plus
👨🏫 Supervisor: Dr. Zdenek Futera
📧 Apply via: zfutera@prf.jcu.cz
📎 Application must include:
CV
Motivation letter
One academic recommendation letter
📍 University of South Bohemia, České Budějovice, Czech Republic
🧬 Department of Physics – Faculty of Science
The Department of Physics invites applications for a PhD position (co-funded by GACR) on the project:
"Mechanisms and dynamics of charge transport in biomolecular junctions"
📅 Start: Immediately
🔬 Research Focus
Charge-transfer properties of organic molecules and small metalloproteins between metal contacts. Simulations will use:
• Non-adiabatic molecular dynamics (NAMD) with tight-binding (TB) potentials
• Classical MD, DFT, and hybrid QM/MM methods (GROMACS, CP2K)
🎓 Candidate Profile
• MSc (or equivalent) in computational physics, theoretical chemistry, or related field
• Strong motivation for research in an international setting
• Experience with non-adiabatic dynamics, electronic transport, and/or code development (C, Fortran, Python) is a plus
👨🏫 Supervisor: Dr. Zdenek Futera
📧 Apply via: zfutera@prf.jcu.cz
📎 Application must include:
CV
Motivation letter
One academic recommendation letter
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