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
👍5❤1
What is the main advantage of the r2SCAN functional that allows it to be used effectively in the r2SCAN-3c composite method
Anonymous Quiz
21%
Improved non-covalent accuracy
34%
Faster SCF convergence with medium grids
14%
Includes exact exchange
14%
Transition metal parameters
17%
Better long-range dispersion