Special Issue focused on DFT - OPEN ACCESS
https://www.mdpi.com/journal/materials/special_issues/density_functional_theory
https://www.mdpi.com/journal/materials/special_issues/density_functional_theory
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Koopmans' theorem - Part 1
Quantum Breakthrough: How To Transform Vacancies Into Quantum Information
https://scitechdaily.com/quantum-breakthrough-how-to-transform-vacancies-into-quantum-information/
https://scitechdaily.com/quantum-breakthrough-how-to-transform-vacancies-into-quantum-information/
SciTechDaily
Quantum Breakthrough: How To Transform Vacancies Into Quantum Information
Team’s findings could help the design of industrially relevant quantum materials for sensing, computing, and communication. “Vacancy” is a sign you want to see when searching for a hotel room on a road trip. When it comes to quantum materials, vacancies are…
There is a new IboView release available!
IboView is a program for analyzing molecular electronic structure, based on Intrinsic Atomic Orbitals (IAOs). IboView's main features include:
* Visualization of electronic structure from first-principles DFT, in terms of intuitive concepts (partial charges, bond orders, bond orbitals)---even in systems with complex or unusual bonding.
* Publication quality graphics, very fast visualizations, and a simple user interface
* Import of wave functions from Molpro, Orca, Molcas, and Turbomole. IboView can also compute simple Kohn-Sham wave functions by itself, using the embedded MicroScf program. Additionally, IboView can be used as a plain orbital viewer if advanced analysis features are not required.
* Visualization of electronic structure changes along reaction paths. Using the techniques described Electron flow in reaction echanisms---revealed from first principles and implemented in IboView, curly arrow reaction mechanisms can be determined directly rom first principles!
IboView is developed by the Gerald Knizia group (initially at Universität Stuttgart, now at the Pennsylvania State University).
http://www.iboview.org/index.html
IboView is a program for analyzing molecular electronic structure, based on Intrinsic Atomic Orbitals (IAOs). IboView's main features include:
* Visualization of electronic structure from first-principles DFT, in terms of intuitive concepts (partial charges, bond orders, bond orbitals)---even in systems with complex or unusual bonding.
* Publication quality graphics, very fast visualizations, and a simple user interface
* Import of wave functions from Molpro, Orca, Molcas, and Turbomole. IboView can also compute simple Kohn-Sham wave functions by itself, using the embedded MicroScf program. Additionally, IboView can be used as a plain orbital viewer if advanced analysis features are not required.
* Visualization of electronic structure changes along reaction paths. Using the techniques described Electron flow in reaction echanisms---revealed from first principles and implemented in IboView, curly arrow reaction mechanisms can be determined directly rom first principles!
IboView is developed by the Gerald Knizia group (initially at Universität Stuttgart, now at the Pennsylvania State University).
http://www.iboview.org/index.html
How to test the limits of quantum mechanics
https://phys.org/news/2022-01-limits-quantum-mechanics.html
https://phys.org/news/2022-01-limits-quantum-mechanics.html
phys.org
How to test the limits of quantum mechanics
Researchers from Imperial College London and Lancaster University have suggested a new approach to test the limits of applicability of quantum mechanics.
A single molecule makes a big splash in the understanding of the two types of water
https://phys.org/news/2022-01-molecule-big-splash.html
https://phys.org/news/2022-01-molecule-big-splash.html
phys.org
A single molecule makes a big splash in the understanding of the two types of water
It plays a fundamental role in human existence and is a major component of our universe, yet there are still things we don't understand about water. To address the knowledge gaps, a collaborative team ...
Lectures and files by Mark S. Gordon (GAMESS' father):
https://www.msg.chem.iastate.edu/tutorials/
https://www.msg.chem.iastate.edu/tutorials/
Hello, everyone, just a quick reminder that the event is almost here so, don't forget to subscribe:
Registrations are now open for the 8th Virtual Winter School for Computational Chemistry which will take place 21-25th February 2022.
Full information and the registration page can be found here: www.winterschool.cc Registration is free for all participants.
The Virtual Winter School for Computational Chemistry covers a broad range of topics in computational and theoretical chemistry. The extended lecture format allows ample time to cover both introductory material on topics as well as the latest research developments.
There will also be two ‘hands on’ workshops on how to use quantum chemical programs, including Gaussian and ADF this year.
Confirmed speakers for the 2022 edition include:
* Professor Roald Hoffman (Cornell University)
* Dr Joaquin Barroso (National Autonomous University of Mexico)
* Dr Stephane Irle (Oak Ridge National Laboratory)
* Professor Satoshi Maeda (Hokkaido University)
* Professor Dan Crawford (Virginia Tech)
* Professor Anastasia V. Bochenkova (Lomonosov Moscow State University)
* Dr Nicole Holzmann (Riverlane)
* Professor György M Keserű (Research Center for Natural Sciences)
* Professor Takeshi Yanai (Nagoya University)
* Professor Jeremy Harvey (KU Leuven)
* Professor Samer Gozem (Georgia State University)
* Professor Carla de Figuria (University College London)
We look forward to welcoming you at the 2022 event.
Virtual Winter School for Computational Chemistry Organising Committee
Registrations are now open for the 8th Virtual Winter School for Computational Chemistry which will take place 21-25th February 2022.
Full information and the registration page can be found here: www.winterschool.cc Registration is free for all participants.
The Virtual Winter School for Computational Chemistry covers a broad range of topics in computational and theoretical chemistry. The extended lecture format allows ample time to cover both introductory material on topics as well as the latest research developments.
There will also be two ‘hands on’ workshops on how to use quantum chemical programs, including Gaussian and ADF this year.
Confirmed speakers for the 2022 edition include:
* Professor Roald Hoffman (Cornell University)
* Dr Joaquin Barroso (National Autonomous University of Mexico)
* Dr Stephane Irle (Oak Ridge National Laboratory)
* Professor Satoshi Maeda (Hokkaido University)
* Professor Dan Crawford (Virginia Tech)
* Professor Anastasia V. Bochenkova (Lomonosov Moscow State University)
* Dr Nicole Holzmann (Riverlane)
* Professor György M Keserű (Research Center for Natural Sciences)
* Professor Takeshi Yanai (Nagoya University)
* Professor Jeremy Harvey (KU Leuven)
* Professor Samer Gozem (Georgia State University)
* Professor Carla de Figuria (University College London)
We look forward to welcoming you at the 2022 event.
Virtual Winter School for Computational Chemistry Organising Committee
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Powerful New Superpower Molecule Could Revolutionize Science
https://scitechdaily.com/powerful-new-superpower-molecule-could-revolutionize-science/
https://scitechdaily.com/powerful-new-superpower-molecule-could-revolutionize-science/
SciTechDaily
Powerful New Superpower Molecule Could Revolutionize Science
When scientists discovered DNA and learned how to control it, not only science but society was revolutionized. Today researchers and the medical industry routinely create artificial DNA structures for many purposes, including diagnosis and treatment of diseases.…
Elk version 8.3.15 has just been released.
This version is considerably faster than previous versions, particularly for spin-polarised calculations. This is thanks to improvements in the second-variational step as well as in computing the density and magnetisation. Calculation of potential matrix elements (used for example in TDDFT and ultra long-range) have been made single-precision. This speeds up the calculations by nearly a factor of 2 without any noticeable loss in overall precision.
The meta-GGA code is now both faster and more reliable. It has also improved the predictions of the magnetic properties of materials with functionals such as SCAN. Thanks to Pietro Bonfa for all the testing.
The tensor moment code has been extensively re-written and simplified. The tensor moments are now exclusively 3-index and real. See the release notes and examples for details. Fixed tensor moment (FTM) calculations now work properly. Thanks to Leon Kerber for the analysis and testing.
Finally, the electron-phonon Bogoliubov code is now finalised but should still be considered as experimental. Thanks to Chung-Yu Wang for all the coding and careful testing.
https://elk.sourceforge.io/
This version is considerably faster than previous versions, particularly for spin-polarised calculations. This is thanks to improvements in the second-variational step as well as in computing the density and magnetisation. Calculation of potential matrix elements (used for example in TDDFT and ultra long-range) have been made single-precision. This speeds up the calculations by nearly a factor of 2 without any noticeable loss in overall precision.
The meta-GGA code is now both faster and more reliable. It has also improved the predictions of the magnetic properties of materials with functionals such as SCAN. Thanks to Pietro Bonfa for all the testing.
The tensor moment code has been extensively re-written and simplified. The tensor moments are now exclusively 3-index and real. See the release notes and examples for details. Fixed tensor moment (FTM) calculations now work properly. Thanks to Leon Kerber for the analysis and testing.
Finally, the electron-phonon Bogoliubov code is now finalised but should still be considered as experimental. Thanks to Chung-Yu Wang for all the coding and careful testing.
https://elk.sourceforge.io/
AI makes simulations of huge amounts of molecules possible | New Scientist
https://www.newscientist.com/article/2303738-ai-makes-it-possible-to-simulate-25-billion-water-molecules-at-once/
https://www.newscientist.com/article/2303738-ai-makes-it-possible-to-simulate-25-billion-water-molecules-at-once/
New Scientist
AI makes it possible to simulate 25 billion water molecules at once
Computer simulations of clouds of atoms and molecules must always trade scale for accuracy, but a new technique shows that both are possible at once using AI and clever coding
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Introductory_Quantum_Mechanics_with_MATLAB_For_Atoms,_Molecules.pdf
5.3 MB
Introductory Quantum Mechanics with MATLAB_ For Atoms, Molecules, Clusters, and Nanocrystals
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Forwarded from Lets Learn Bio-IT School 🇫🇷🇮🇳
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- An Introduction to the Science of Bioinformatics
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- Bioinformatics: Network Analysis
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- Bioinformatic Methods
- Bioinformatic Methods II
- A Logical Introduction to Computation Biology
- Advanced Computational Biology Methods and Research
- Algorithms for Big Data Analysis in Biology and Medicine
- Integration of Data Sources
- Advanced Topics in Computational Biology
- Computational Genomics
🖇Access details here https://news.1rj.ru/str/llbschool/4775
FREE ONLINE BIOINFORMATICS COURSES
Basic to Advance Bioinformatics
- An Introduction to the Science of Bioinformatics
- Core Bioinformatics Skills
- Introduction to Computational Biology
- Computational Biology
- Phylogenetics – An introduction
- Biomacromolecular Structures
- OSSU – Complete Bioinformatics Course for Free
- Learning Bioinformatics and Programming Through Problem Solving
- Bioinformatics: Network Analysis
- Knowledge Discovery Methods in Bioinformatics
- Interactive Bioinformatics Tutorials
- Genomic Data Science Specialization
- Bioinformatic Methods
- Bioinformatic Methods II
- A Logical Introduction to Computation Biology
- Advanced Computational Biology Methods and Research
- Algorithms for Big Data Analysis in Biology and Medicine
- Integration of Data Sources
- Advanced Topics in Computational Biology
- Computational Genomics
Telegram
Lets Learn Bio-IT School 🇫🇷🇮🇳
#resources #course #bioinfo #online
FREE ONLINE BIOINFORMATICS COURSES
Basic to Advance Bioinformatics
🖇 An Introduction to the Science of Bioinformatics
🖇 Core Bioinformatics Skills
🖇 Introduction to Computational Biology
🖇 Computational Biology
🖇…
FREE ONLINE BIOINFORMATICS COURSES
Basic to Advance Bioinformatics
🖇 An Introduction to the Science of Bioinformatics
🖇 Core Bioinformatics Skills
🖇 Introduction to Computational Biology
🖇 Computational Biology
🖇…
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CAS without SCF—Why to use CASCI and where to get the orbitals: The Journal of Chemical Physics: Vol 154, No 9
https://aip.scitation.org/doi/full/10.1063/5.0042147?Track=JCPMRPOCT21&utm_source=ClarivateAnalytics&utm_medium=email&utm_campaign=12748840_JCP_Most%20Read%20Perspectives%20from%202021_Content_Oct%202021
https://aip.scitation.org/doi/full/10.1063/5.0042147?Track=JCPMRPOCT21&utm_source=ClarivateAnalytics&utm_medium=email&utm_campaign=12748840_JCP_Most%20Read%20Perspectives%20from%202021_Content_Oct%202021
AIP Publishing
CAS without SCF—Why to use CASCI and where to get the orbitals
The complete active space self-consistent field (CASSCF) method has seen broad adoption due to its ability to describe the electronic structure of both the ground and excited states of molecules ov...
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Today's open access paper
Pereyaslavets, L., Kamath, G., Butin, O. et al. Accurate determination of solvation free energies of neutral organic compounds from first principles. Nat Commun 13, 414 (2022). https://doi.org/10.1038/s41467-022-28041-0
Pereyaslavets, L., Kamath, G., Butin, O. et al. Accurate determination of solvation free energies of neutral organic compounds from first principles. Nat Commun 13, 414 (2022). https://doi.org/10.1038/s41467-022-28041-0
Nature
Accurate determination of solvation free energies of neutral organic compounds from first principles
Nature Communications - Theoretical estimations of solvation free energy by continuum solvation models are generally not accurate. Here the authors report a polarizable force field fitted entirely...
Are you worried about the impact of A.I. in your career as a computational scientist?
Anonymous Poll
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