New Form of Carbon Discovered – “Opening Up Entirely New Possibilities”
https://scitechdaily.com/new-form-of-carbon-discovered-opening-up-entirely-new-possibilities/
https://scitechdaily.com/new-form-of-carbon-discovered-opening-up-entirely-new-possibilities/
SciTechDaily
New Form of Carbon Discovered – “Opening Up Entirely New Possibilities”
The novel form of carbon is created through the heating of fullerenes with lithium nitride. The most recognized forms of carbon are graphite and diamond, however, there exist other unique nanoscale allotropes of carbon such as graphene and fullerenes. These…
From orbitals to observables and back
https://aip.scitation.org/doi/full/10.1063/5.0018597
https://aip.scitation.org/doi/full/10.1063/5.0018597
AIP Publishing
From orbitals to observables and back
Molecular orbital framework is of central importance in chemistry. Often used by chemists and physicists to gain insight into molecular properties, Hartree–Fock
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CalcUS - Quantum Chemistry Web Platform
CalcUS brings all the necessary tools to perform quantum chemistry in a user-friendly web interface. It strives for simplicity, clarity and efficiency.
Read the paper: https://pubs.acs.org/doi/10.1021/acs.jcim.1c01502
Access the service: https://calcus.cloud/
CalcUS brings all the necessary tools to perform quantum chemistry in a user-friendly web interface. It strives for simplicity, clarity and efficiency.
Read the paper: https://pubs.acs.org/doi/10.1021/acs.jcim.1c01502
Access the service: https://calcus.cloud/
ACS Publications
CalcUS: An Open-Source Quantum Chemistry Web Platform
Computational chemistry is an increasingly active field due to the improvement of computing resources and theoretical tools. However, its use remains usually limited to technically inclined users due to the technical challenges of preparing, launching, and…
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Simons - 2023 - Why Is Quantum Chemistry So Complicated.pdf
2.5 MB
Why Is Quantum Chemistry so Complicated? - Jack Simons
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GROMACS 2023 is available!
As always, we’ve got several useful performance improvements, with or without GPUs, all enabled and automated by default. In addition, several new features are available for running simulations. We are extremely interested in your feedback on how well the new release works on your simulations and hardware. The new features are:
* The SYCL GPU implementation, which is the GPU portability layer that supports all major GPU platforms, has received major extensions in support for both platforms and features. To ensure portability in practice, the GROMACS GPU portability layer is actively developed with multiple SYCL implementations (hipSYCL, oneAPI DPC++, IntelLLVM) and regularly tested on multiple GPU backends.
* SYCL supports more GPU offload features: bonded forces and direct GPU-GPU communication with GPU-aware MPI.
* SYCL hardware support includes AMD (including RDNA support added here) and Intel for production as well as NVIDIA GPUs (not for production).
* SYCL optimizations targeting important HPC platforms.
* PME decomposition has been optimized and extended to support offloading the entire PME calculation to multiple GPUs, including the FFT computation; when combined with cuFFTmp or heFFTe this enables much improved strong scaling (experimental feature).
* CUDA Graph support has been added to execute GPU-resident single-/multi-GPU simulations using thread-MPI entirely on the GPU to improve performance (experimental feature).
* Apple M1/M2 GPUs are now supported via the OpenCL GPU backend.
* New ensemble temperature mdp options allow setting the temperature of the ensemble for simulations without temperature coupling or with different reference temperatures.
* With gmx dssp, GROMACS now has a native implementation of the DSSP algorithm, which replaces gmx do_dssp.
https://manual.gromacs.org/current/download.html
As always, we’ve got several useful performance improvements, with or without GPUs, all enabled and automated by default. In addition, several new features are available for running simulations. We are extremely interested in your feedback on how well the new release works on your simulations and hardware. The new features are:
* The SYCL GPU implementation, which is the GPU portability layer that supports all major GPU platforms, has received major extensions in support for both platforms and features. To ensure portability in practice, the GROMACS GPU portability layer is actively developed with multiple SYCL implementations (hipSYCL, oneAPI DPC++, IntelLLVM) and regularly tested on multiple GPU backends.
* SYCL supports more GPU offload features: bonded forces and direct GPU-GPU communication with GPU-aware MPI.
* SYCL hardware support includes AMD (including RDNA support added here) and Intel for production as well as NVIDIA GPUs (not for production).
* SYCL optimizations targeting important HPC platforms.
* PME decomposition has been optimized and extended to support offloading the entire PME calculation to multiple GPUs, including the FFT computation; when combined with cuFFTmp or heFFTe this enables much improved strong scaling (experimental feature).
* CUDA Graph support has been added to execute GPU-resident single-/multi-GPU simulations using thread-MPI entirely on the GPU to improve performance (experimental feature).
* Apple M1/M2 GPUs are now supported via the OpenCL GPU backend.
* New ensemble temperature mdp options allow setting the temperature of the ensemble for simulations without temperature coupling or with different reference temperatures.
* With gmx dssp, GROMACS now has a native implementation of the DSSP algorithm, which replaces gmx do_dssp.
https://manual.gromacs.org/current/download.html
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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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