Textbook electronegativity model fails when it comes to carbon–halogen bond strengths | Research | Chemistry World
https://www.chemistryworld.com/news/textbook-electronegativity-model-fails-when-it-comes-to-carbon-halogen-bond-strengths/4014750.article
https://www.chemistryworld.com/news/textbook-electronegativity-model-fails-when-it-comes-to-carbon-halogen-bond-strengths/4014750.article
Chemistry World
Textbook electronegativity model fails when it comes to ...
Computational analysis finds that it's size, not electronegativity differences, determining bond strength within periodic table groups
Special Talk: Electronic structure methods based on ALMO: non-covalent i...
https://youtube.com/watch?v=byj6Sx8pQcU&feature=share
https://youtube.com/watch?v=byj6Sx8pQcU&feature=share
YouTube
Special Talk: Electronic structure methods based on ALMO: non-covalent interact'ns to electron t'fer
An excerpt from this year's 2020 Wormit Award ceremony: Presentation by Dr. Yuezhi Mao.
Abstract: Absolutely localized molecular orbitals (ALMOs) offer a way to construct electronic states with charge localized on molecular fragments. In this seminar, I…
Abstract: Absolutely localized molecular orbitals (ALMOs) offer a way to construct electronic states with charge localized on molecular fragments. In this seminar, I…
First Observation of Inhomogeneous Electron Charge Distribution on an Atom
https://scitechdaily.com/first-observation-of-inhomogeneous-electron-charge-distribution-on-an-atom/
https://scitechdaily.com/first-observation-of-inhomogeneous-electron-charge-distribution-on-an-atom/
SciTechDaily
First Observation of Inhomogeneous Electron Charge Distribution on an Atom
Until now, observing subatomic structures was beyond the resolution capabilities of direct imaging methods, and this seemed unlikely to change. Czech scientists, however, have presented a method with which they became the first in the world to observe an…
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LIVE - Starting in 20 min:
https://www.youtube.com/watch?v=u1E2OzH3L4k
* Prof. Chao Zhang - Modelling Electrolyte Materials with Atomistic Machine Learning
* Prof. Caetano R. Miranda - Materials by design towards a sustainable world: coupling multiscale simulations, virtual reality and machine learning
https://www.youtube.com/watch?v=u1E2OzH3L4k
* Prof. Chao Zhang - Modelling Electrolyte Materials with Atomistic Machine Learning
* Prof. Caetano R. Miranda - Materials by design towards a sustainable world: coupling multiscale simulations, virtual reality and machine learning
YouTube
CompChem2021 - Day 1 - Session 2 (Prof. Chao Zang and Prof. Caetano R. Miranda)
Schedule:
14:00 - 15:30
Invited Speaker: Prof. Chao Zang
Title: Modelling Electrolyte Materials with Atomistic Machine Learning
15:30 - 17:00
Invited Speaker: Prof. Caetano R. Miranda
Title: Materials by design towards a sustainable world: coupling multiscale…
14:00 - 15:30
Invited Speaker: Prof. Chao Zang
Title: Modelling Electrolyte Materials with Atomistic Machine Learning
15:30 - 17:00
Invited Speaker: Prof. Caetano R. Miranda
Title: Materials by design towards a sustainable world: coupling multiscale…
LIVE Now!
https://youtu.be/blu2x8c6VjI
https://youtu.be/blu2x8c6VjI
YouTube
CompChem2021 - Day 2 - Session 2 (Prof. Manuel N. Melo and Prof. Michael Shirts)
Schedule:
14:00 - 15:00
Invited Speaker: Prof. Manuel N. Melo
Title: Using MDAnalysis for structural work, before and after simulation
15:00 - 16:00
Invited Speaker: Prof. Michael Shirts
Title: Using mixture distributions and maximum likelihood to calculate…
14:00 - 15:00
Invited Speaker: Prof. Manuel N. Melo
Title: Using MDAnalysis for structural work, before and after simulation
15:00 - 16:00
Invited Speaker: Prof. Michael Shirts
Title: Using mixture distributions and maximum likelihood to calculate…
Starting soon:
Invited Speaker: Prof. Michael Shirts
Title: Using mixture distributions and maximum likelihood to calculate thermodynamic properties from simulations
Invited Speaker: Prof. Michael Shirts
Title: Using mixture distributions and maximum likelihood to calculate thermodynamic properties from simulations
LIVE! Starting in 30 min: https://www.youtube.com/watch?v=bEb9PSuJQLU
ORAL LECTURE 4 - Karine Nascimento de Andrade (UFF) - Hydrolysis of alkyl halides: the influence of water solvation models on the SNX mechanism
ORAL LECTURE 5 - Dayenny Louise D'Amato (UFF) - Gold nanoparticles immunoassay for the fast detection of SARS-CoV-2 spike protein by Dynamic Light Scattering
ORAL LECTURE 6 - Isabela Alves de Albuquerque Bessa (UFF) - Mesoporous silica/hydroxyapatite nanocomposites: a biocompatible material for cancer treatment
Invited Speaker: Prof. Andrew S. Paluch
Title: Predicting the Distribution of Drug-like Solutes Between Octanol and Water
ORAL LECTURE 4 - Karine Nascimento de Andrade (UFF) - Hydrolysis of alkyl halides: the influence of water solvation models on the SNX mechanism
ORAL LECTURE 5 - Dayenny Louise D'Amato (UFF) - Gold nanoparticles immunoassay for the fast detection of SARS-CoV-2 spike protein by Dynamic Light Scattering
ORAL LECTURE 6 - Isabela Alves de Albuquerque Bessa (UFF) - Mesoporous silica/hydroxyapatite nanocomposites: a biocompatible material for cancer treatment
Invited Speaker: Prof. Andrew S. Paluch
Title: Predicting the Distribution of Drug-like Solutes Between Octanol and Water
YouTube
CompChem2021 - Day 3 - Session 2 (ORAL LECTURES and Prof. Andrew S. Paluch)
Schedule:
14:00 - 14:30
ORAL LECTURE 4 - Karine Nascimento de Andrade (UFF) - Hydrolysis of alkyl halides: the influence of water solvation models on the SNX mechanism
14:30 - 15:00
ORAL LECTURE 5 - Dayenny Louise D'Amato (UFF) - Gold nanoparticles immunoassay…
14:00 - 14:30
ORAL LECTURE 4 - Karine Nascimento de Andrade (UFF) - Hydrolysis of alkyl halides: the influence of water solvation models on the SNX mechanism
14:30 - 15:00
ORAL LECTURE 5 - Dayenny Louise D'Amato (UFF) - Gold nanoparticles immunoassay…
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Quantum double-slit experiment done with molecules for the first time | Research | Chemistry World
https://www.chemistryworld.com/news/quantum-double-slit-experiment-done-with-molecules-for-the-first-time/4014819.article
https://www.chemistryworld.com/news/quantum-double-slit-experiment-done-with-molecules-for-the-first-time/4014819.article
Chemistry World
Deuterium molecules in superposition act as slits for classic quantum experiment
Researchers prepare 'new type of matter' to conduct classic wave-particle duality experiment
Newly improved quantum algorithm performs full configuration interaction calculations without controlled time evolutions
https://phys.org/news/2021-11-newly-quantum-algorithm-full-configuration.html
https://phys.org/news/2021-11-newly-quantum-algorithm-full-configuration.html
phys.org
Newly improved quantum algorithm performs full configuration interaction calculations without controlled time evolutions
In a continuing effort to improve upon previous work, a research team at the Graduate School of Science, Osaka City University, has applied its recently developed Bayesian phase difference estimation ...
How about running MD simulations using the computational power of Google Colab for free?
Yes, it is possible: https://pablo-arantes.github.io/making-it-rain/
Yes, it is possible: https://pablo-arantes.github.io/making-it-rain/
making-it-rain
Making it rain
Cloud-based molecular simulations for everyone
Online journal club about the paper "Making it Rain: Cloud-Based Molecular Simulations for Everyone" from Pablo Arantes (https://pubs.acs.org/doi/abs/10.1021/acs.jcim.1c00998) via zoom next Wednesday 1 Dec 22:30 (Spain time), where Pablo Arantes will ask questions from interested readers. If you want to join go to BIO-HPC discord server: https://discord.gg/fZyNYTsT7k, #journalclub
ACS Publications
Making it Rain: Cloud-Based Molecular Simulations for Everyone
We present a user-friendly front-end for running molecular dynamics (MD) simulations using the OpenMM toolkit on the Google Colab framework. Our goals are (1) to highlight the usage of a cloud-computing scheme for educational purposes for a hands-on approach…
MolCalc - The Molecule Calculator
The molecule calculator is a small web-based interface for doing small-scale quantum chemistry calculation with the intent of giving chemical intuition to students, from high-school to university. Hosted at http://molcalc.org
The molecule calculator is a small web-based interface for doing small-scale quantum chemistry calculation with the intent of giving chemical intuition to students, from high-school to university. Hosted at http://molcalc.org
A unique quantum-mechanical interaction between electrons and topological defects in layered materials
https://phys.org/news/2021-11-unique-quantum-mechanical-interaction-electrons-topological.html
https://phys.org/news/2021-11-unique-quantum-mechanical-interaction-electrons-topological.html
phys.org
A unique quantum-mechanical interaction between electrons and topological defects in layered materials
An international team led by EPFL scientists, has unveiled a unique quantum-mechanical interaction between electrons and topological defects in layered materials that has only been observed in engineered ...
Molecule’s electronic structure is simulated on a quantum computer – Physics World
https://physicsworld.com/a/molecules-electronic-structure-is-simulated-on-a-quantum-computer/
https://physicsworld.com/a/molecules-electronic-structure-is-simulated-on-a-quantum-computer/
Physics World
Molecule’s electronic structure is simulated on a quantum computer
Hartree-Fock calculations done on Google’s Sycamore machine
Physics-informed deep learning to assess carbon dioxide storage sites
https://phys.org/news/2021-12-physics-informed-deep-carbon-dioxide-storage.html
https://phys.org/news/2021-12-physics-informed-deep-carbon-dioxide-storage.html
phys.org
Physics-informed deep learning to assess carbon dioxide storage sites
Pumping carbon dioxide underground may help combat the warming of the atmosphere but finding appropriate underground sites that could safely serve as reservoirs can be complicated.
MOPAC2016 is now open access
So you don't have to request a license anymore: just download and use.
http://openmopac.net/Download_MOPAC_Executable_Step2.html
So you don't have to request a license anymore: just download and use.
http://openmopac.net/Download_MOPAC_Executable_Step2.html
Metal Complexes by M J Clarke et al.pdf
9.4 MB
MOLECULAR ORBITALS OF TRANSITION METAL COMPLEXES
Yves Jean, Colin Marsden
Yves Jean, Colin Marsden
karton_spackman_2021_evaluation_of_density_functional_theory_for.pdf
1.2 MB
Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structures
Severe bug in ORCA 5.0.1
All users are advised to update to 5.0.2 and check previous results using ORCA 5.0.1
This ORCA release is especially relevant as it fixes a race-condition in a combination of shared matrices and parallel linear algebra, leading to unreliable results and undefined run-time behaviour the more cores have been used.
Due to this bug, all users are thoroughly encouraged to upgrade their ORCA version to 5.0.2 immediately!
All users are advised to update to 5.0.2 and check previous results using ORCA 5.0.1
This ORCA release is especially relevant as it fixes a race-condition in a combination of shared matrices and parallel linear algebra, leading to unreliable results and undefined run-time behaviour the more cores have been used.
Due to this bug, all users are thoroughly encouraged to upgrade their ORCA version to 5.0.2 immediately!