acs.chemrev.1c00107.pdf
12.3 MB
Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems - Chem. Rev. 2021, 121, 16, 9816–9872
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Shape-shifting experiment challenges interpretation of how cadmium nuclei move
https://phys.org/news/2023-02-shape-shifting-cadmium-nuclei.html
https://phys.org/news/2023-02-shape-shifting-cadmium-nuclei.html
phys.org
Shape-shifting experiment challenges interpretation of how cadmium nuclei move
Atomic nuclei take a range of shapes, from spherical (like a basketball) to deformed (like an American football). Spherical nuclei are often described by the motion of a small fraction of the protons ...
We Just Got The Most Precise Measurement of a Property of a Particle, Ever : ScienceAlert
https://www.sciencealert.com/we-just-got-the-most-precise-measurement-of-a-property-of-a-particle-ever
https://www.sciencealert.com/we-just-got-the-most-precise-measurement-of-a-property-of-a-particle-ever
ScienceAlert
We Just Got The Most Precise Measurement of a Property of a Particle, Ever
One step closer to completing the Standard Model.
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Quantum Chemistry Breakthrough: Molecules Caught Tunneling for the First Time
https://scitechdaily.com/quantum-chemistry-breakthrough-molecules-caught-tunneling-for-the-first-time/
https://scitechdaily.com/quantum-chemistry-breakthrough-molecules-caught-tunneling-for-the-first-time/
SciTechDaily
Quantum Chemistry Breakthrough: Molecules Caught Tunneling for the First Time
Breakthrough for modeling tunneling reactions in molecular chemistry. Tunneling reactions in chemistry are very difficult to predict. The quantum mechanically exact denoscription of chemical reactions with more than three particles is difficult, with more than…
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OPEN ACCESS - Advances in Molecular Dynamics Simulations and Enhanced Sampling Methods for the Study of Protein Systems
https://www.mdpi.com/1422-0067/21/17/6339
https://www.mdpi.com/1422-0067/21/17/6339
MDPI
Advances in Molecular Dynamics Simulations and Enhanced Sampling Methods for the Study of Protein Systems | MDPI
Molecular dynamics (MD) simulation is a rigorous theoretical tool that when used efficiently could provide reliable answers to questions pertaining to the structure-function relationship of proteins.
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ORCA 5.0.4 was released!
This is a bugfix release, meaning that there are no new features until ORCA 6 is released sometime this year.
ORCA 5.0.4 addresses some quite severe bugs affecting the D4 dispersion correction, the wB97M functional, CASSCF and more. For now Linux binaries are available, with MacOS and Windows coming shortly.
https://orcaforum.kofo.mpg.de/app.php/dlext/?cat=21
This is a bugfix release, meaning that there are no new features until ORCA 6 is released sometime this year.
ORCA 5.0.4 addresses some quite severe bugs affecting the D4 dispersion correction, the wB97M functional, CASSCF and more. For now Linux binaries are available, with MacOS and Windows coming shortly.
https://orcaforum.kofo.mpg.de/app.php/dlext/?cat=21
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OPEN ACCESS - Real-time observation of the charge transfer to solvent dynamics
Intermolecular electron-transfer reactions have a crucial role in biology, solution chemistry and electrochemistry. The first step of such reactions is the expulsion of the electron to the solvent, whose mechanism is determined by the structure and dynamical response of the latter. Here we visualize the electron transfer to water using ultrafast fluorescence spectroscopy with polychromatic detection from the ultraviolet to the visible region, upon photo-excitation of the so-called charge transfer to solvent states of aqueous iodide. The initial emission is short lived (~60 fs) and it relaxes to a broad distribution of lower-energy charge transfer to solvent states upon rearrangement of the solvent cage. This distribution reflects the inhomogeneous character of the solvent cage around iodide. Electron ejection occurs from the relaxed charge transfer to solvent states with lifetimes of 100–400 fs that increase with decreasing emission energy.
https://www.nature.com/articles/ncomms3119
Intermolecular electron-transfer reactions have a crucial role in biology, solution chemistry and electrochemistry. The first step of such reactions is the expulsion of the electron to the solvent, whose mechanism is determined by the structure and dynamical response of the latter. Here we visualize the electron transfer to water using ultrafast fluorescence spectroscopy with polychromatic detection from the ultraviolet to the visible region, upon photo-excitation of the so-called charge transfer to solvent states of aqueous iodide. The initial emission is short lived (~60 fs) and it relaxes to a broad distribution of lower-energy charge transfer to solvent states upon rearrangement of the solvent cage. This distribution reflects the inhomogeneous character of the solvent cage around iodide. Electron ejection occurs from the relaxed charge transfer to solvent states with lifetimes of 100–400 fs that increase with decreasing emission energy.
https://www.nature.com/articles/ncomms3119
Nature
Real-time observation of the charge transfer to solvent dynamics
Nature Communications - Electron transfer from solute to solvent has a crucial role in chemistry, but this process has not yet been visualized in real time. Messina et al.provide the first...
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s10698-023-09469-8.pdf
1.3 MB
Interpreting the bonding of B2H6 and the nature of the 3-center-2-electron bond: decisive test of theory of valency
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D. Hartree published his seminal paper about the self-consistent field in 1928. The paper was not received well and Hartree was heavily criticized for it.
Anonymous Quiz
42%
That is true! Nobody was impressed.
36%
That is false. The paper was groundbreaking!
22%
Who is D. Hartree? 🤔
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The Electron Is Having a (Magnetic) Moment. It’s a Big Deal | WIRED
https://www.wired.com/story/the-electron-is-having-a-magnetic-moment-its-a-big-deal/
https://www.wired.com/story/the-electron-is-having-a-magnetic-moment-its-a-big-deal/
WIRED
The Electron Is Having a (Magnetic) Moment. It’s a Big Deal
A new experiment pulled off the most precise measurement of an electron’s self-generated magnetic field—and the universe’s subatomic model is at stake.