annurev-physchem-032511-143755.pdf
620.6 KB
Relativistic Effects in Chemistry: More Common Than You Thought
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Mathematics for Quantum Mechanics - Martin Laforest.pdf
4.6 MB
The Mathematics of Quantum Mechanics
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The Virtual Winter School on Computational Chemistry has prepared a short online survey to better tailor next year’s event to your interests in speakers and workshops.
Please take about two minutes to complete the survey:
https://forms.gle/SrDBWatvoECrBEaM8
Please take about two minutes to complete the survey:
https://forms.gle/SrDBWatvoECrBEaM8
Google Docs
VWSCC 2025 Post Attendance Form
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https://ramimanaf.github.io/JMolecularEnergy/#about
A Java library that support various operations in force fields
—
JME is designed to help researchers and scientists explore and understand the behavior of molecules at the atomic level. You can analyze the interactions between atoms and molecules and optimize molecular structures.
A Java library that support various operations in force fields
—
JME is designed to help researchers and scientists explore and understand the behavior of molecules at the atomic level. You can analyze the interactions between atoms and molecules and optimize molecular structures.
ramimanaf.github.io
Java Molecular Energy
A Java library that support various operations in force fields
Do you know that we have an online version for OpenBabel?
OpenBabel allows to convert nearly all the chemical formats and it very practical to quickly move from one program to another.
Give it a try!
https://www.cheminfo.org/Chemistry/Cheminformatics/FormatConverter/index.html
OpenBabel allows to convert nearly all the chemical formats and it very practical to quickly move from one program to another.
Give it a try!
https://www.cheminfo.org/Chemistry/Cheminformatics/FormatConverter/index.html
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📢 PhD Position Available 📢
We are looking for a candidate for a PhD position on:
🔹 Ab initio Simulation of the Optical Properties of Metal Clusters in Solid Matrices
🔹 Focus: TDDFT calculations
🔹 Location: Marseille, France
🔹 Part of the ANR project "GNOME"
📄 Project details:
👉 https://amubox.univ-amu.fr/s/g8cE2jASEqWXiJ8
📩 Interested candidates should contact H.-Ch. Weissker by March 20, 2025.
📌 Check the project denoscription for details.
🔬 Don't miss this opportunity!
Best regards,
Hans-Christian Weissker
We are looking for a candidate for a PhD position on:
🔹 Ab initio Simulation of the Optical Properties of Metal Clusters in Solid Matrices
🔹 Focus: TDDFT calculations
🔹 Location: Marseille, France
🔹 Part of the ANR project "GNOME"
📄 Project details:
👉 https://amubox.univ-amu.fr/s/g8cE2jASEqWXiJ8
📩 Interested candidates should contact H.-Ch. Weissker by March 20, 2025.
📌 Check the project denoscription for details.
🔬 Don't miss this opportunity!
Best regards,
Hans-Christian Weissker
Amubox
sujet_these_weissker_CINAM.pdf
Amubox - a safe home for all your data
In a one-electron DFT calculation, self-interaction causes unphysical electron repulsion. Which method subtracts the self-Coulomb energy from each electron’s density?
Anonymous Quiz
23%
Perdew–Zunger SIC (PZ-SIC)
37%
DFT+U correction
20%
Range-separated hybrid
10%
GW approximation
10%
Koopmans-compliant functionals
Self-interaction correction to density-functional.pdf
2.7 MB
Read the paper!
Self-interaction correction to density-functional approximations for many-electron systems
Self-interaction correction to density-functional approximations for many-electron systems
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Anna’s Archive
📚 The largest truly open library in human history. ⭐️ We mirror Sci-Hub and LibGen. We scrape and open-source Z-Lib, DuXiu, and more. 📈 42,424,101 books, 98,536,735 papers — preserved forever. All our code and data are completely open source.
https://annas-archive.org/
📚 The largest truly open library in human history. ⭐️ We mirror Sci-Hub and LibGen. We scrape and open-source Z-Lib, DuXiu, and more. 📈 42,424,101 books, 98,536,735 papers — preserved forever. All our code and data are completely open source.
https://annas-archive.org/
annas-archive.org
Anna’s Archive: LibGen (Library Genesis), Sci-Hub, Z-Library in one place - Anna’s Archive
The world’s largest open-source open-data library. Mirrors Sci-Hub, Library Genesis, Z-Library, and more.
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The journal PCCP is releasing the special edition "PCCP 2024 Emerging Investigators" with several state-of-the-art topics in several fields
The Special Collection can be accessed here: https://pubs.rsc.org/en/journals/articlecollectionlanding?sercode=cp&themeid=95542664-0966-4cd0-b2e6-f2dd80fe4d50
The Special Collection can be accessed here: https://pubs.rsc.org/en/journals/articlecollectionlanding?sercode=cp&themeid=95542664-0966-4cd0-b2e6-f2dd80fe4d50
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Forwarded from SSen
Dear all,
In this 2nd session of CompChem program we are going to learn the calculations related to computational chemistry applications of organic molecules by the use of GAUSSIAN software.
_Use the google form link below to register._
*DATES: 17-th March, 2025; 7.30 pm (VIRTUAL), (if required, we can extend it to next day also* )
The modules are divided as-
Module-1: Basic theoretical idea of Computational Chemistry, Use of Numerical Analysis, Introduction of GAUSSIAN and GAUSSVIEW Software.
Module-2: Input file preparation and their extensions
Module-3: Geometry Optimizations and its steps, why is it so important?
Module-4: HOMO-LUMO Visualisation
Module-5: Molecular Electrostatic Potential Mapping (MESP) & charge distribution
Registration: https://forms.gle/LEfwdFkNqgEYpqa97
(limited seats available, please register on or before 16th March, 11.00 pm, CONTACT: dftcompchem@gmail.com )
In this 2nd session of CompChem program we are going to learn the calculations related to computational chemistry applications of organic molecules by the use of GAUSSIAN software.
_Use the google form link below to register._
*DATES: 17-th March, 2025; 7.30 pm (VIRTUAL), (if required, we can extend it to next day also* )
The modules are divided as-
Module-1: Basic theoretical idea of Computational Chemistry, Use of Numerical Analysis, Introduction of GAUSSIAN and GAUSSVIEW Software.
Module-2: Input file preparation and their extensions
Module-3: Geometry Optimizations and its steps, why is it so important?
Module-4: HOMO-LUMO Visualisation
Module-5: Molecular Electrostatic Potential Mapping (MESP) & charge distribution
Registration: https://forms.gle/LEfwdFkNqgEYpqa97
(limited seats available, please register on or before 16th March, 11.00 pm, CONTACT: dftcompchem@gmail.com )
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📢 PhD Position: Data-driven Atomistic Simulations for Ceramics
🏫 Institute of Materials Science and Technology, TU Wien, Austria
📅 Start date: Earliest from 01.05.2025
👩🏫 Supervisor: Dr. Nikola Koutna (Tenure-track Assist. Prof.)
🤝 Co-supervision & Mentoring: Prof. P. H. Mayrhofer & computational materials science experts
🔬 Research / Responsibilities:
✅ Part of the FWF project "Preventing materials failure under extreme loads"
✅ Ab initio calculations & ML interatomic potentials
✅ Molecular dynamics for ceramic-based materials (TM nitrides, borides, MAB phases)
✅ Nanoscale mechanical tests under experiment-relevant conditions
✅ Freedom to reformulate specific project aims & develop creative ideas
💰 Salary: According to FWF standard rates
👨💻 Team: Computational group (4-5 PhDs) + collaboration with experimental PhDs
📌 Qualifications:
✔️ MSc (or expected MSc) in Physics, Chemistry, Materials Science, or related field
✔️ Excellent English skills (written & spoken)
✔️ Proficiency in Linux & intermediate/advanced programming
✔️ Experience in ab initio, molecular dynamics, and/or ML techniques
📩 Application (Single PDF to: materialssciencewithnikola@gmail.com)
📄 CV
✉️ Cover letter
📜 Short summary of MSc thesis
📝 1-2 recommendation letters
📅 Online interviews: Selected candidates will be contacted within 1-3 weeks after application.
🏫 Institute of Materials Science and Technology, TU Wien, Austria
📅 Start date: Earliest from 01.05.2025
👩🏫 Supervisor: Dr. Nikola Koutna (Tenure-track Assist. Prof.)
🤝 Co-supervision & Mentoring: Prof. P. H. Mayrhofer & computational materials science experts
🔬 Research / Responsibilities:
✅ Part of the FWF project "Preventing materials failure under extreme loads"
✅ Ab initio calculations & ML interatomic potentials
✅ Molecular dynamics for ceramic-based materials (TM nitrides, borides, MAB phases)
✅ Nanoscale mechanical tests under experiment-relevant conditions
✅ Freedom to reformulate specific project aims & develop creative ideas
💰 Salary: According to FWF standard rates
👨💻 Team: Computational group (4-5 PhDs) + collaboration with experimental PhDs
📌 Qualifications:
✔️ MSc (or expected MSc) in Physics, Chemistry, Materials Science, or related field
✔️ Excellent English skills (written & spoken)
✔️ Proficiency in Linux & intermediate/advanced programming
✔️ Experience in ab initio, molecular dynamics, and/or ML techniques
📩 Application (Single PDF to: materialssciencewithnikola@gmail.com)
📄 CV
✉️ Cover letter
📜 Short summary of MSc thesis
📝 1-2 recommendation letters
📅 Online interviews: Selected candidates will be contacted within 1-3 weeks after application.
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📢 Scholarship Opportunity: VASP Workshop 2025 🎓
Applications are open for scholarships supporting PhD and postdoc students to attend the VASP workshop in Rennes, France 🏛, from June 30 – July 4, 2025.
✅ Reduced fees: €440 ➡️ €165 for selected students
📅 Application deadline: April 14
📄 Apply by sending a motivation letter + CV to vasp@sciencesconf.org
🔗 More info: https://vasp.sciencesconf.org
Don't miss this fantastic opportunity! 🚀
Applications are open for scholarships supporting PhD and postdoc students to attend the VASP workshop in Rennes, France 🏛, from June 30 – July 4, 2025.
✅ Reduced fees: €440 ➡️ €165 for selected students
📅 Application deadline: April 14
📄 Apply by sending a motivation letter + CV to vasp@sciencesconf.org
🔗 More info: https://vasp.sciencesconf.org
Don't miss this fantastic opportunity! 🚀
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