Scientists experimentally reconstruct Bloch wavefunction for the first time
https://phys.org/news/2021-11-scientists-experimentally-reconstruct-bloch-wavefunction.html
https://phys.org/news/2021-11-scientists-experimentally-reconstruct-bloch-wavefunction.html
phys.org
Scientists experimentally reconstruct Bloch wavefunction for the first time
Lightspeed is the fastest velocity in the universe. Except when it isn't. Anyone who's seen a prism split white light into a rainbow has witnessed how material properties can influence the behavior of ...
New_Trends_in_Quantum_Systems_in_Chemistry_and_Physics_Volume_2.pdf
9.1 MB
New Trends in Quantum Systems in Chemistry and Physics Volume 2 Advanced Problems and Complex Systems
Why are you interested in Quantum/Computational Chemistry?
Anonymous Poll
15%
Just for personal improvement
77%
I want to work on the academia as researcher/professor
9%
I want to work for the private industry
Computational Quantum Chemistry, Second Edition.pdf
18.3 MB
Computational Quantum Chemistry, Second Edition
Computational Catalysis.pdf
9.4 MB
Computational Catalysis
Creating Dynamic Symmetry in Diamond Crystals To Improve Qubits for Quantum Computing
https://scitechdaily.com/creating-dynamic-symmetry-in-diamond-crystals-to-improve-qubits-for-quantum-computing/
https://scitechdaily.com/creating-dynamic-symmetry-in-diamond-crystals-to-improve-qubits-for-quantum-computing/
SciTechDaily
Creating Dynamic Symmetry in Diamond Crystals To Improve Qubits for Quantum Computing
MIT researchers develop a new way to control and measure energy levels in a diamond crystal; could improve qubits in quantum computers. Physicists and engineers have long been interested in creating new forms of matter, those not typically found in nature.…
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