Microsoft Reveals ViSNet: A Cutting-Edge Framework for Molecular Property Prediction and Simulating Molecular Dynamics - CBIRT
https://cbirt.net/microsoft-reveals-visnet-a-cutting-edge-framework-for-molecular-property-prediction-and-simulating-molecular-dynamics/
https://cbirt.net/microsoft-reveals-visnet-a-cutting-edge-framework-for-molecular-property-prediction-and-simulating-molecular-dynamics/
CBIRT
Microsoft Reveals ViSNet: A Cutting-Edge Framework for Molecular Property Prediction and Simulating Molecular Dynamics
Microsoft's ViSNet: a groundbreaking molecular geometry model for precise molecular property prediction and Simulating molecular dynamics.
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xtb version 6.7.0 is available for download!
# New features
* CPCM-X in #838
* outer region saturation by in #848
* writing updated coord AND xtbopt.xyz during external driver optimization (including nicer printout) in #828
* Implement dipole moment in GFN-FF in #869
* Add "--tmcosmo" mode for writing .cosmo files with TM convention in #864
* Dimer Projection Method DIPRO for xtb in #856
* add CMake option INSTALL_MODULES in #921
* constrain all atoms in #928
* Periodic boundary conditions in GFN-FF in #929
* REVISED: Implementation of the density tight-binding (PTB) method by in #963
* Sandwich Potential in #930
* raman activities with adjustable wavelength and T in #967
* add Stale workflow in #972
https://github.com/grimme-lab/xtb/releases/tag/v6.7.0
# New features
* CPCM-X in #838
* outer region saturation by in #848
* writing updated coord AND xtbopt.xyz during external driver optimization (including nicer printout) in #828
* Implement dipole moment in GFN-FF in #869
* Add "--tmcosmo" mode for writing .cosmo files with TM convention in #864
* Dimer Projection Method DIPRO for xtb in #856
* add CMake option INSTALL_MODULES in #921
* constrain all atoms in #928
* Periodic boundary conditions in GFN-FF in #929
* REVISED: Implementation of the density tight-binding (PTB) method by in #963
* Sandwich Potential in #930
* raman activities with adjustable wavelength and T in #967
* add Stale workflow in #972
https://github.com/grimme-lab/xtb/releases/tag/v6.7.0
GitHub
Release xtb version 6.7.0 · grimme-lab/xtb
Many thanks to Benedict Bädorf (@benbaed), Sebastian Ehlert (@awvwgk), Joel Einbinder (@JoelEinbinder), Julia Kohn (@demonic-daisy), Marcel Müller (@marcelmbn), Christoph Plett (@cplett), Thomas Ro...
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Opposites attract? Not in new experiment that finds loophole in fundamental rule of physics | Live Science
https://www.livescience.com/physics-mathematics/opposites-attract-not-in-new-experiment-that-finds-loophole-in-fundamental-rule-of-physics
https://www.livescience.com/physics-mathematics/opposites-attract-not-in-new-experiment-that-finds-loophole-in-fundamental-rule-of-physics
livescience.com
Opposites attract? Not in new experiment that finds loophole in fundamental rule of physics
Like-charged objects were found to clump together because of the newly discovered "electrosolvation force."
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Paperlib: An Open-Source AI Research Paper Management Tool - MarkTechPost
https://www.marktechpost.com/2024/03/23/paperlib-an-open-source-ai-research-paper-management-tool/
https://www.marktechpost.com/2024/03/23/paperlib-an-open-source-ai-research-paper-management-tool/
MarkTechPost
Paperlib: An Open-Source AI Research Paper Management Tool
In academic research, particularly in computer vision, keeping track of conference papers can be a real challenge. Unlike journal articles, conference papers often lack easily accessible metadata such as DOI or ISBN, making them harder to find and cite. Researchers…
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For which types of chemical systems might the TPSS functional be particularly beneficial over other functionals?
Anonymous Quiz
15%
Systems with strong covalent bonding only
15%
Systems with predominantly ionic interactions
14%
Large biomolecules and polymers
51%
Transition metal complexes and systems with near-degeneracy effects
4%
Gases and simple diatomic molecules
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Researchers observe salt dissolution at the atomic level
https://phys.org/news/2024-03-salt-dissolution-atomic.html
https://phys.org/news/2024-03-salt-dissolution-atomic.html
phys.org
Researchers observe salt dissolution at the atomic level
A research team, affiliated with UNIST has achieved a groundbreaking feat by observing the dissolution of salt in water at the atomic level and experimentally uncovering the underlying principle.
Infrared (IR) spectroscopy is essential for understanding molecular structure. ORCA, a computational tool, accurately predicts IR spectra. ORCA, However, spectrum analysis remains laborious. This tool automates IR spectrum extraction from ORCA output files. offering a user-friendly interface for rapid spectrum interpretation. Features include ORCA output file parsing, automatic IR data extraction, and flexible analysis options, including the selection of convolution methods such as Lorentzian or Gaussian.. Users can download spectra for offline analysis.
Keywords: Infrared Spectroscopy, ORCA, Spectrum Analysis, Automation, Computational Chemistry, Data Visualization
https://chris-santos.shinyapps.io/orca_ir_extractor/
Keywords: Infrared Spectroscopy, ORCA, Spectrum Analysis, Automation, Computational Chemistry, Data Visualization
https://chris-santos.shinyapps.io/orca_ir_extractor/
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What is the primary function of an auxiliary basis set in quantum chemical calculations?
Anonymous Quiz
29%
To improve the accuracy of electron correlation methods
16%
To describe the core electrons more accurately
30%
To assist in the evaluation of two-electron integrals efficiently
14%
To reduce the computational cost of geometry optimizations
10%
To provide a better denoscription of van der Waals interactions
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