Which Minnesota functional is optimized for non-covalent interactions and main-group thermochemistry using high exact exchange, balancing accuracy for weak forces and kinetics?
Anonymous Quiz
50%
M06-2X
28%
B3LYP
8%
M11
7%
MN15
7%
M06-L
Come work with us! Open #postdoc position in theoretical chemistry. Seeking candidates broadly interested in excited-state dynamics of complex systems. See attachment or link for more details.
Apply here: apply.interfolio.com/163875
Apply here: apply.interfolio.com/163875
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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/
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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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