From the 1 of 20 linked papers with an AI index.
20 papers
Tracking Chirality during Molecular Motor Photoisomerization via Simulated Time-Resolved Circular Dichroism
Leonardo Biancorosso, Ali Hassanali, Mauro Stener +3
Ultrafast spectroscopic techniques are widely used to investigate photoinduced processes, yet they remain largely blind to molecular chirality. Here we introduce a framework for si…
Glassy Signatures in Water's Second Liquid
Florian Pabst, Ali Hassanali
The paper uses machine‑learning‑accelerated first‑principles simulations together with experimental data to argue that features previously attributed to a liquid‑liquid transition…
Hydrogen-Bond Donor-Acceptor Imbalance in Low-Frequency Terahertz Water Spectra
Lilian Najm Alsayed, Florian Pabst, Giuseppe Cassone +2
The low-frequency dielectric response of liquid water is commonly described by a dominant Debye relaxation together with additional faster contributions whose microscopic origin re…
Quantum nuclear and band-dispersion effects recover near-UV absorption in short-hydrogen-bonded organic crystals
Jonas Hänseroth, Max GroÃmann, Malte Grunert +4
Near-UV optical absorption is increasingly reported in hydrogen-bonded organic and biomolecular materials lacking aromatic or extended pi-conjugated chromophores, yet its microscop…
Investigating causality between principal components in protein dynamics
Debarshi Banerjee, Ali Hassanali, Alessandro Laio
Principal component analysis (PCA) is widely used to characterize collective protein motions from molecular dynamics (MD) simulations. While PCA identifies the dominant modes of st…
Transferable machine learning of excited-state dynamics with extremal pooling
Cesare Malosso, Wei Bin How, Gonzalo DÃaz Mirón +2
Photochemical processes govern phenomena ranging from solar energy conversion and atmospheric chemistry to vision and photosynthesis. Accurate simulation of these processes require…