How does BSSE affect the calculated interaction energy between molecules?
Anonymous Quiz
25%
Underestimates the interaction energy
37%
Overestimates the interaction energy
7%
Has no effect on the interaction energy
20%
Randomly over- or underestimates the interaction energy
12%
Affects the interaction energy only for charged species
Job advert: One Post-Doctoral Position open at the University of Modena and Reggio Emilia on atomistic modelling of battery materials
The High-Performance Computing for Material Design group at the Department of Physics, Informatics and Mathematics (FIM) (http://www.fim.unimore.it) has an opening for one Research position in the area of atomistic modelling of interfacial phenomena in Li ion batteries. The initial appointment is for one year but possibly extended to a second year upon mutual agreement and satisfactory research performance. Salary will be commensurate with experience, training and qualifications: the amount of the monthly net salary will be around 2000.00 euro.
The project ennoscriptd Study of eco-friendly polymeric binders for electrodes of Lithium Ion batteries by atomistic simulations involves the use of material modelling (ab-initio simulations, and classical and ab-initio molecular dynamics) to simulate the properties of polymeric eco-friendly self-healing binders and their interaction with the active material surfaces to be compared with the results of the experimental groups actively collaborating in the projects.
The positions are funded by MUR (Italian Ministry of University and Research) under the PRIN 2022 Project “BIONIC - Binders with high iONIc Conductivity for fully sustainable Li-ion cells”.
Successful candidates will hold a PhD degree in a relevant discipline (Computational Physics, Chemistry, Physics, Material Science or similar) and will have demonstrated expertise in two or more of the following areas: Density Functional Theory, Ab initio Molecular Dynamics, Classical Molecular Dynamics, Advanced Sampling methods, and optimization methods. Programming and analytical skills, and knowledge of high performance computing are desirable.
The deadline for applying is 17th june2024, 1 p.m. (CET)
Interested candidates should send their (a) CV containing a list of publications, (b) a cover letter describing their background, key research accomplishments, and capability in modelling material systems, and (c) names, email, and telephone numbers of two references by email to Prof. Rita Magri (rita.magri@unimore.it).
The High-Performance Computing for Material Design group at the Department of Physics, Informatics and Mathematics (FIM) (http://www.fim.unimore.it) has an opening for one Research position in the area of atomistic modelling of interfacial phenomena in Li ion batteries. The initial appointment is for one year but possibly extended to a second year upon mutual agreement and satisfactory research performance. Salary will be commensurate with experience, training and qualifications: the amount of the monthly net salary will be around 2000.00 euro.
The project ennoscriptd Study of eco-friendly polymeric binders for electrodes of Lithium Ion batteries by atomistic simulations involves the use of material modelling (ab-initio simulations, and classical and ab-initio molecular dynamics) to simulate the properties of polymeric eco-friendly self-healing binders and their interaction with the active material surfaces to be compared with the results of the experimental groups actively collaborating in the projects.
The positions are funded by MUR (Italian Ministry of University and Research) under the PRIN 2022 Project “BIONIC - Binders with high iONIc Conductivity for fully sustainable Li-ion cells”.
Successful candidates will hold a PhD degree in a relevant discipline (Computational Physics, Chemistry, Physics, Material Science or similar) and will have demonstrated expertise in two or more of the following areas: Density Functional Theory, Ab initio Molecular Dynamics, Classical Molecular Dynamics, Advanced Sampling methods, and optimization methods. Programming and analytical skills, and knowledge of high performance computing are desirable.
The deadline for applying is 17th june2024, 1 p.m. (CET)
Interested candidates should send their (a) CV containing a list of publications, (b) a cover letter describing their background, key research accomplishments, and capability in modelling material systems, and (c) names, email, and telephone numbers of two references by email to Prof. Rita Magri (rita.magri@unimore.it).
Towards next-gen functional materials: Nanotube crystal enables direct observation of electron transfer in solids
https://phys.org/news/2024-06-gen-functional-materials-nanotube-crystal.html
https://phys.org/news/2024-06-gen-functional-materials-nanotube-crystal.html
phys.org
Towards next-gen functional materials: Nanotube crystal enables direct observation of electron transfer in solids
Electron transfer (ET) is a process in which an electron is transferred from one atom or molecule to another. ET is fundamental to electrochemical reactions with applications in many fields. Nanoscale ...
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Engineers link oxygen to graphene quality and develop new techniques to reproducibly make the material at scale
https://phys.org/news/2024-05-link-oxygen-graphene-quality-techniques.html
https://phys.org/news/2024-05-link-oxygen-graphene-quality-techniques.html
phys.org
Engineers link oxygen to graphene quality and develop new techniques to reproducibly make the material at scale
Graphene has been called "the wonder material of the 21st century." Since its discovery in 2004, the material—a single layer of carbon atoms—has been touted for its host of unique properties, which ...
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Open Access
Standardizing Substrate Selection: A Strategy toward Unbiased Evaluation of Reaction Generality
https://pubs.acs.org/doi/10.1021/acscentsci.3c01638#
Standardizing Substrate Selection: A Strategy toward Unbiased Evaluation of Reaction Generality
https://pubs.acs.org/doi/10.1021/acscentsci.3c01638#
ACS Publications
Standardizing Substrate Selection: A Strategy toward Unbiased Evaluation of Reaction Generality
With over 10,000 new reaction protocols arising every year, only a handful of these procedures transition from academia to application. A major reason for this gap stems from the lack of comprehensive knowledge about a reaction’s scope, i.e., to which substrates…
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Hands-on - DFT in practice: From simple to advanced functionals (LDA, GGA, meta-GGA, hybrids) https://www.youtube.com/watch?v=KsyDsq2sAHQ
YouTube
Hands-on - DFT in practice: From simple to advanced functionals (LDA, GGA, meta-GGA, hybrids)
Nicola Colonna
Iurii Timrov
Iurii Timrov
🔥4
Addressing Quantum Chemistry's Interoperability Challenge With P YEMBED Software
https://quantumzeitgeist.com/quantum-chemistry-challenge-with-p-yembed-software/
https://quantumzeitgeist.com/quantum-chemistry-challenge-with-p-yembed-software/
Quantum Zeitgeist
Addressing Quantum Chemistry's Interoperability Challenge With P YEMBED Software
Quantum chemistry, which applies quantum mechanics principles to chemical phenomena, faces an interoperability challenge due to the need for complex workflows involving multiple quantum-chemical program packages. This challenge is addressed by exchanging…
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🚀 UCSF ChimeraX Version 1.8 Released! 🚀
📚 ChimeraX includes user documentation and is free for noncommercial use.
🔗 Download for Windows, Linux, and MacOS here: [Download ChimeraX](https://www.rbvi.ucsf.edu/chimerax/download.html)
🆕 Updates since version 1.7 (Dec 2023):
- 🐛 Show worm depictions of attribute values (B-factor, conservation, etc.) using Render by Attribute tool or
- 🔵 Show attribute values with atomic radii using Render by Attribute or
- 🎨 Select by Attribute graphical interface.
- 🔗 Join Models generalized to any covalent bond (not just peptide).
- 🔄 Show multiple alternate locations simultaneously with
- 🌐
- 📏
- 🛠 Segmentations tool for interactive manual segmentation in 2D slice views, 3D (desktop), or 3D (VR) can be applied to any volume data, not just medical images; several fixes and ergonomic improvements including icons to assign/deassign mouse and VR hand-controller modes with a single click.
- ⚙️ Set up and analyze batch AlphaFold predictions to search for protein-protein interactions (commands for advanced users who can run ColabFold directly on Linux).
🔍 Support for:
- 🧬 Reading predicted aligned error (PAE) data from AlphaFold 3.
- 📊 Reading docking results from MOE.
- 🔄 Fetching atomic structures and maps from PDB-REDO.
- 📈 Fetching/display of PDB NMR-STAR restraints.
For more details, check out the ChimeraX change log: [Change Log](https://www.rbvi.ucsf.edu/trac/ChimeraX/wiki/ChangeLog)
📚 ChimeraX includes user documentation and is free for noncommercial use.
🔗 Download for Windows, Linux, and MacOS here: [Download ChimeraX](https://www.rbvi.ucsf.edu/chimerax/download.html)
🆕 Updates since version 1.7 (Dec 2023):
- 🐛 Show worm depictions of attribute values (B-factor, conservation, etc.) using Render by Attribute tool or
cartoon byattribute command.- 🔵 Show attribute values with atomic radii using Render by Attribute or
size byattribute.- 🎨 Select by Attribute graphical interface.
- 🔗 Join Models generalized to any covalent bond (not just peptide).
- 🔄 Show multiple alternate locations simultaneously with
altlocs show.- 🌐
pbond command to create arbitrary pseudobonds.- 📏
measure contactarea to report the area of one surface within a cutoff distance of another.- 🛠 Segmentations tool for interactive manual segmentation in 2D slice views, 3D (desktop), or 3D (VR) can be applied to any volume data, not just medical images; several fixes and ergonomic improvements including icons to assign/deassign mouse and VR hand-controller modes with a single click.
- ⚙️ Set up and analyze batch AlphaFold predictions to search for protein-protein interactions (commands for advanced users who can run ColabFold directly on Linux).
🔍 Support for:
- 🧬 Reading predicted aligned error (PAE) data from AlphaFold 3.
- 📊 Reading docking results from MOE.
- 🔄 Fetching atomic structures and maps from PDB-REDO.
- 📈 Fetching/display of PDB NMR-STAR restraints.
For more details, check out the ChimeraX change log: [Change Log](https://www.rbvi.ucsf.edu/trac/ChimeraX/wiki/ChangeLog)
✍1👍1
NumPy 2.0 rolled out: first major release since 2006 comes with many breaking changes • DEVCLASS
https://devclass.com/2024/06/17/numpy-2-0-rolled-out-first-major-release-since-2006-comes-with-many-breaking-changes/
https://devclass.com/2024/06/17/numpy-2-0-rolled-out-first-major-release-since-2006-comes-with-many-breaking-changes/
DEVCLASS
NumPy 2.0 rolled out: First major release since 2006 comes with many breaking changes • DEVCLASS
NumPy 2.0 is out, the first major release since 2006 of this fundamental mathematical library for Python, with […]
👍5
Interesting reading
https://mattermodeling.stackexchange.com/questions/392/what-are-some-recent-developments-in-density-functional-theory
https://mattermodeling.stackexchange.com/questions/392/what-are-some-recent-developments-in-density-functional-theory
Matter Modeling Stack Exchange
What are some recent developments in density functional theory?
In the book Materials Modelling Using Density Functional Theory: Properties and Predictions by Feliciano Giustino, a timeline of milestones in DFT was given for achievements between 1964 and 1996:
$$\
$$\
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Lessons on quantum computing for quantum chemistry | PennyLane Blog
https://pennylane.ai/blog/2024/03/lessons-on-quantum-computing-for-quantum-chemistry/
https://pennylane.ai/blog/2024/03/lessons-on-quantum-computing-for-quantum-chemistry/
pennylane.ai
Lessons on quantum computing for quantum chemistry | PennyLane Blog
Xanadu's Head of Algorithms shares key lessons from years of working on quantum computing for quantum chemistry.
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