Tractostorm: The what, why, and how of tractography dissection reproducibility
Investigative studies of white matter (WM) brain structures using diffusion MRI (dMRI)
tractography frequently require manual WM bundle segmentation, often called “virtual …
tractography frequently require manual WM bundle segmentation, often called “virtual …
Semiclassical “Divide-and-Conquer” method for spectroscopic calculations of high dimensional molecular systems
A new semiclassical “divide-and-conquer” method is presented with the aim of
demonstrating that quantum dynamics simulations of high dimensional molecular systems …
demonstrating that quantum dynamics simulations of high dimensional molecular systems …
On-the-fly ab initio semiclassical evaluation of vibronic spectra at finite temperature
To compute and analyze vibrationally resolved electronic spectra at zero temperature, we
have recently implemented the on-the-fly ab initio extended thawed Gaussian approximation …
have recently implemented the on-the-fly ab initio extended thawed Gaussian approximation …
On-the-fly ab initio semiclassical calculation of glycine vibrational spectrum
We present an on-the-fly ab initio semiclassical study of vibrational energy levels of glycine,
calculated by Fourier transform of the wavepacket correlation function. It is based on a …
calculated by Fourier transform of the wavepacket correlation function. It is based on a …
Caldeira–Leggett model vs ab initio potential: A vibrational spectroscopy test of water solvation
We present a semiclassically approximate quantum treatment of solvation with the purpose
of investigating the accuracy of the Caldeira–Leggett model. We do that by simulating the …
of investigating the accuracy of the Caldeira–Leggett model. We do that by simulating the …
Machine learning for vibrational spectroscopy via divide-and-conquer semiclassical initial value representation molecular dynamics with application to N …
A machine learning algorithm for partitioning the nuclear vibrational space into subspaces is
introduced. The subdivision criterion is based on Liouville's theorem, ie, the best …
introduced. The subdivision criterion is based on Liouville's theorem, ie, the best …
On-the-fly ab initio semiclassical dynamics: Identifying degrees of freedom essential for emission spectra of oligothiophenes
Vibrationally resolved spectra provide a stringent test of the accuracy of theoretical
calculations. We combine the thawed Gaussian approximation (TGA) with an on-the-fly ab …
calculations. We combine the thawed Gaussian approximation (TGA) with an on-the-fly ab …
“Divide and conquer” semiclassical molecular dynamics: A practical method for spectroscopic calculations of high dimensional molecular systems
We extensively describe our recently established “divide-and-conquer” semiclassical
method [M. Ceotto, G. Di Liberto, and R. Conte, Phys. Rev. Lett. 119, 010401 (2017)] and …
method [M. Ceotto, G. Di Liberto, and R. Conte, Phys. Rev. Lett. 119, 010401 (2017)] and …
On-the-fly ab initio semiclassical dynamics of floppy molecules: Absorption and photoelectron spectra of ammonia
We investigate the performance of on-the-fly ab initio (OTF-AI) semiclassical dynamics
combined with the thawed Gaussian approximation (TGA) for computing vibrationally …
combined with the thawed Gaussian approximation (TGA) for computing vibrationally …
“Divide-and-conquer” semiclassical molecular dynamics: An application to water clusters
We present an investigation of vibrational features in water clusters performed by means of
our recently established divide-and-conquer semiclassical approach [M. Ceotto, G. Di …
our recently established divide-and-conquer semiclassical approach [M. Ceotto, G. Di …