Open Access
A Practical Beginner’s Guide to Cyclic Voltammetry
https://pubs.acs.org/doi/10.1021/acs.jchemed.7b00361
A Practical Beginner’s Guide to Cyclic Voltammetry
https://pubs.acs.org/doi/10.1021/acs.jchemed.7b00361
ACS Publications
A Practical Beginner’s Guide to Cyclic Voltammetry
Despite the growing popularity of cyclic voltammetry, many students do not receive formalized training in this technique as part of their coursework. Confronted with self-instruction, students can be left wondering where to start. Here, a short introduction…
Researchers create a magnet made of one molecule
https://phys.org/news/2022-04-magnet-molecule.html
https://phys.org/news/2022-04-magnet-molecule.html
phys.org
Researchers create a magnet made of one molecule
Sometimes making a brand-new type of box requires outside-the-box thinking, which is exactly what Spartan chemists used to create an eight-atom, magnetic cube.
Fundamentals of moleular symmetry - Jensen.pdf
23.8 MB
Fundamentals of moleular symmetry - Jensen
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Study evaluates deep learning models that decode the functional properties of proteins
https://phys.org/news/2022-04-deep-decode-functional-properties-proteins.html
https://phys.org/news/2022-04-deep-decode-functional-properties-proteins.html
phys.org
Study evaluates deep learning models that decode the functional properties of proteins
Deep learning–based language models, such as BERT, T5, XLNet and GPT, are promising for analyzing speech and texts. In recent years, however, they have also been applied in the fields of biomedicine ...
Do you have a favorite Density Functional?
Anonymous Poll
40%
B3LYP
8%
PBE
15%
PBE0
3%
SCAN
7%
ωB97X-D3
1%
TPSS
5%
CAM-B3LYP
10%
The M06, M06L or MN family
9%
I'm rich. I only do ab initio. 🤠
3%
Other (comment?)
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Reaction rates beyond transition state theory? The new platform Overreact (http://github.com/geem-lab/overreact) from the group of @CaramoriFinoto can use ORCA for the QM part and include tunneling, concentration and the whole microkinetics into the models. #compchem
https://onlinelibrary.wiley.com/doi/10.1002/jcc.26861
https://onlinelibrary.wiley.com/doi/10.1002/jcc.26861
GitHub
GitHub - geem-lab/overreact: ⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted…
⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab. - GitHub - geem-lab/overreact: ⚛️📈 Create and analyze chemical microkinetic mo...
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Stylish Academic Writing.pdf
896.2 KB
Stylish Academic Writing - Helen Sword
Watch "Schrodinger Equation and the Wave Function (Full Course)" on YouTube
https://youtu.be/WcNiA06WNvI
https://youtu.be/WcNiA06WNvI
YouTube
Schrodinger Equation. Get the Deepest Understanding.
https://www.youtube.com/watch?v=WcNiA06WNvI&list=PLTjLwQcqQzNKzSAxJxKpmOtAriFS5wWy4
Theoretical Physics Book
https://www.azonlinks.com/B0CYZ279NN
Physics Equations Book
https://www.azonlinks.com/B0C47N3TGF
My Daily Blog about my life: https://aleksandr.live…
Theoretical Physics Book
https://www.azonlinks.com/B0CYZ279NN
Physics Equations Book
https://www.azonlinks.com/B0C47N3TGF
My Daily Blog about my life: https://aleksandr.live…
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Watch "Mathematical Foundations of Quantum Mechanics - Ch. 3: Why do we need a Hilbert Space? (TEASER#2)" on YouTube
https://youtu.be/_nL4SznGPgU
https://youtu.be/_nL4SznGPgU
YouTube
Mathematical Foundations of Quantum Mechanics - Ch. 3: Why do we need a Hilbert Space? (TEASER#2)
Hello!
This upload is a teaser for a series I am currently working on, Mathematical Foundations of Quantum Mechanics. This series will give intuition into the fundamental mathematics that underlies quantum mechanics.
I am hoping to answers questions such…
This upload is a teaser for a series I am currently working on, Mathematical Foundations of Quantum Mechanics. This series will give intuition into the fundamental mathematics that underlies quantum mechanics.
I am hoping to answers questions such…
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By Stephan Grimme and co-workers:
Best Practice DFT Protocols for Basic Molecular Computational Chemistry
Nowadays, many chemical investigations can be supported theoretically by routine molecular structure calculations, conformer ensembles, reaction energies, barrier heights, and predicted spectroscopic properties. Such standard computational chemistry applications are most often conducted with density functional theory (DFT) and atom-centered atomic orbital basis sets implemented in many standard quantum chemistry software packages. This work aims to provide general guidance on the various technical and methodological aspects of DFT calculations for molecular systems, and how to achieve an optimal balance between accuracy, robustness, and computational efficiency through multi-level approaches. The main points discussed are the density functional, the atomic orbital basis sets, and the computational protocol to describe and predict experimental behavior properly. This is done in three main parts: Firstly, in the form of a step-by-step decision tree to guide the overall computational approach depending on the problem; secondly, using a recommendation matrix that addresses the most critical aspects regarding the functional and basis set depending on the computational task at hand (structure optimization, reaction energy calculations, etc.); and thirdly, by applying all steps to some representative examples to illustrate the recommended protocols and effect of methodological choices.
https://chemrxiv.org/engage/chemrxiv/article-details/625eb9c9742e9f89b7639c5b
Best Practice DFT Protocols for Basic Molecular Computational Chemistry
Nowadays, many chemical investigations can be supported theoretically by routine molecular structure calculations, conformer ensembles, reaction energies, barrier heights, and predicted spectroscopic properties. Such standard computational chemistry applications are most often conducted with density functional theory (DFT) and atom-centered atomic orbital basis sets implemented in many standard quantum chemistry software packages. This work aims to provide general guidance on the various technical and methodological aspects of DFT calculations for molecular systems, and how to achieve an optimal balance between accuracy, robustness, and computational efficiency through multi-level approaches. The main points discussed are the density functional, the atomic orbital basis sets, and the computational protocol to describe and predict experimental behavior properly. This is done in three main parts: Firstly, in the form of a step-by-step decision tree to guide the overall computational approach depending on the problem; secondly, using a recommendation matrix that addresses the most critical aspects regarding the functional and basis set depending on the computational task at hand (structure optimization, reaction energy calculations, etc.); and thirdly, by applying all steps to some representative examples to illustrate the recommended protocols and effect of methodological choices.
https://chemrxiv.org/engage/chemrxiv/article-details/625eb9c9742e9f89b7639c5b
ChemRxiv
Best Practice DFT Protocols for Basic Molecular Computational Chemistry
Nowadays, many chemical investigations can be supported theoretically by routine molecular structure calculations, conformer ensembles, reaction energies, barrier heights, and predicted spectroscopic properties.
Such standard computational chemistry applications…
Such standard computational chemistry applications…
❤6👍2
Team demonstrates rare form of electricity in ultra-thin material
https://phys.org/news/2022-04-team-rare-electricity-ultra-thin-material.html
https://phys.org/news/2022-04-team-rare-electricity-ultra-thin-material.html
phys.org
Team demonstrates rare form of electricity in ultra-thin material
The nanoscopic equivalent of stacking a deck of cards—layering materials a mere few atoms thick atop one another—has emerged as a favorite pastime of material scientists and electrical engineers worldwide.
Discovering Chemistry With Natural Bond Orbitals.pdf
9.9 MB
Discovering Chemistry With Natural Bond Orbitals
Molecular Cage Reveals Near-Atomic Level Details of Cancer Proteins
https://scitechdaily.com/molecular-cage-reveals-near-atomic-level-details-of-cancer-proteins/
https://scitechdaily.com/molecular-cage-reveals-near-atomic-level-details-of-cancer-proteins/
SciTechDaily
Molecular Cage Reveals Near-Atomic Level Details of Cancer Proteins
Sandwiching wiggly proteins between two other layers allows scientists to get the most detailed images yet of a protein that’s key to the spread of acute myeloid leukemia. According to the American Cancer Institute, acute myeloid leukemia (AML) will afflict…
Electron Motion Tracked in a Quantum State of Matter Using X-Ray Pulses Less Than a Millionth of a Billionth of a Second Long
https://scitechdaily.com/electron-motion-tracked-in-a-quantum-state-of-matter-using-x-ray-pulses-less-than-a-millionth-of-a-billionth-of-a-second-long/
https://scitechdaily.com/electron-motion-tracked-in-a-quantum-state-of-matter-using-x-ray-pulses-less-than-a-millionth-of-a-billionth-of-a-second-long/
SciTechDaily
Electron Motion Tracked in a Quantum State of Matter Using X-Ray Pulses Less Than a Millionth of a Billionth of a Second Long
Less than a millionth of a billionth of a second long, attosecond X-ray pulses allow researchers to peer deep inside molecules and follow electrons as they zip around and ultimately initiate chemical reactions. Scientists at the Department of Energy's SLAC…
Mechanism 'splits' electron spins in magnetic material
https://phys.org/news/2022-05-mechanism-electron-magnetic-material.html
https://phys.org/news/2022-05-mechanism-electron-magnetic-material.html
phys.org
Mechanism 'splits' electron spins in magnetic material
Holding the right material at the right angle, Cornell researchers have discovered a strategy to switch the magnetization in thin layers of a ferromagnet—a technique that could eventually lead to the ...
PhD and Postdoc positions available at the Max Planck Institute
[1] Simulations of organic semiconductors:
https://www.mpip-mainz.mpg.de/759544/2022_05_Andrienko_MERCK
[2] Simulations of perovskite solar cells:
https://www.mpip-mainz.mpg.de/759523/2022_05_Andrienko_KAUST
[1] Simulations of organic semiconductors:
https://www.mpip-mainz.mpg.de/759544/2022_05_Andrienko_MERCK
[2] Simulations of perovskite solar cells:
https://www.mpip-mainz.mpg.de/759523/2022_05_Andrienko_KAUST
Max-Planck-Gesellschaft
PhD/Postdoc offer in simulations of organic semiconductors
Stellenangebot vom 1. Mai 2022
Live Webinar: COVID Moonshot - Collaborative Antiviral Discovery
COVID Moonshot - A Collaborative Approach to Antiviral Discovery
Thursday, June 9 at 9:00 am PT, 12:00 pm ET and 17:00 BST
In the early days of the COVID-19 pandemic, a group of scientists hailing from academic and industrial organizations around the world came together with the ambitious goal of discovering an antiviral against the virus. Two years later, the COVID Moonshot consortium has identified multiple compounds to be entered into preclinical trial.
Join this webinar to hear behind-the-scene stories of COVID Moonshot and learn how this non-profit, open-science project was able to achieve significant results with limited resources.
Speakers: Monalisa Chatterji, PhD (Sekkei Bio Pvt. Ltd.), Ed Griffen, PhD
(MedChemica Ltd.) and Annette von Delft, MD, PhD (University of Oxford)
https://info.collaborativedrug.com/2022-q2-scientific-webinar
COVID Moonshot - A Collaborative Approach to Antiviral Discovery
Thursday, June 9 at 9:00 am PT, 12:00 pm ET and 17:00 BST
In the early days of the COVID-19 pandemic, a group of scientists hailing from academic and industrial organizations around the world came together with the ambitious goal of discovering an antiviral against the virus. Two years later, the COVID Moonshot consortium has identified multiple compounds to be entered into preclinical trial.
Join this webinar to hear behind-the-scene stories of COVID Moonshot and learn how this non-profit, open-science project was able to achieve significant results with limited resources.
Speakers: Monalisa Chatterji, PhD (Sekkei Bio Pvt. Ltd.), Ed Griffen, PhD
(MedChemica Ltd.) and Annette von Delft, MD, PhD (University of Oxford)
https://info.collaborativedrug.com/2022-q2-scientific-webinar
Collaborativedrug
CDD Webinar: COVID Moonshot
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