Check out the recent paper on Excited-state methods based on state-averaged long-range CASSCF short-range DFT by Benjamin Helmich-Paris et al. And how to use it in ORCA 6.1.
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New paper out in The Journal of Physical Chemistry B with Dr. Adam Kowalczyk!
By combining DPPH/FRAP assays with quantum mechanical modeling, we investigated how structural modifications—aglycone, glycoside, or glucuronide—influence flavonoid antioxidant performance.
https://doi.org/10.1021/acs.jpcb.5c03338
#chemistry #DFT #antioxidants #naturalproducts #computationalchemistry #flavonoids #science
Job offer!
Join Prof. Graeme Watson in the EU-funded #PeCATHS project.
Seeking a postdoc with DFT + (electro)catalysis expertise to model green H₂ and LOHC systems.
Collaborate across Europe, tackle real sustainability challenges.
Details: euraxess.ec.europa.eu/jobs/360228
#chemistry #DFT #postdocjobs
The Fourier Transform is a mathematical operation that transforms a function of time (or space) into a function of frequency. It decomposes a complex signal into its constituent sinusoidal components, each with a specific frequency, amplitude, and phase. This is particularly useful in many fields, such as signal processing, physics, and engineering, because it allows for analysing the frequency characteristics of signals. The Fourier Transform provides a bridge between the time and frequency domains, enabling the analysis and manipulation of signals in more intuitive and computationally efficient ways. The result of applying a Fourier Transform is often represented as a spectrum, showing how much of each frequency is present in the original signal.
\[\Large\boxed{\boxed{\widehat{f}(\xi) = \int_{-\infty}^{\infty} f(x)\ e^{-i 2\pi \xi x}\,\mathrm dx, \quad \forall\xi \in \mathbb{R}.}}\]
Inverse Fourier Transform:
\[\Large\boxed{\boxed{ f(x) = \int_{-\infty}^{\infty} \widehat f(\xi)\ e^{i 2 \pi \xi x}\,\mathrm d\xi,\quad \forall x \in \mathbb R.}}\]
The equation allows us to listen to mp3s today. Digital Music Couldn’t Exist Without the Fourier Transform: http://bit.ly/22kbNfi
Gizmodo · Digital Music Couldn't Exist Without the Fourier TransformThis is the Fourier Transform. You can thank it for providing the music you stream every day, squeezing down the images you see on the Internet into tiny
#Introdiction : I'm a mathematician moving towards data science topics, based in Chile. Some interests:
#geometry #datageometry #discretegeometry #materialscience
#hyperbolicneuralnetwork
#GraphNeuralNetwork #GNNs
#topology #TDA #metricspaces
#equivariantneuralnetwork #enns #convolutionalneuralnetwork #networkscience
#computationalchemistry #dft #pinns
#optimaltransport
#learningTheory #generalization
#expressivity
#marinescience #biodiversity #oceanscience
#phylogenetics