Fabrizio Santoro

Localized and Delocalized Nonadiabatic Vibronic Models Unravel Chiroptical Trends and Design Principles in Symmetric π Conjugated Macrocycles

Francisco García‐González, Julia Portela‐Pino, Daniel Aranda, José Lorenzo Alonso‐Gómez et autres

Operator files and optimized structures

es, it (code pays fourni par la source)

Localized and Delocalized Nonadiabatic Vibronic Models Unravel Chiroptical Trends and Design Principles in Symmetric π Conjugated Macrocycles

Francisco García‐González, Julia Portela‐Pino, Daniel Aranda, José Lorenzo Alonso‐Gómez et autres

Operator files and optimized structures

es, it (code pays fourni par la source)

Disentangling Complex UV-Induced Relaxation Dynamics of 2′-Deoxyadenosine from 30 fs to 10 ps

Vasilis Petropoulos, Prachi Pandey, Margherita Maiuri, Fabrizio Santoro et autres

We characterize the photoactivated processes in 2'-deoxyadenosine (dA) in aqueous solution by combining transient absorption spectroscopy with 30 fs resolution, quantum mechanical calculations, and quantum dynamical simulations. Using TD-DFT within a polarized continuum model, we map the lowest-lying excited states - two …

it, fr (code pays fourni par la source)

Parallel alignment of electric and magnetic transition dipole moments in chiral additives can boost the oxygen evolution reaction

Julia Portela‐Pino, Isilda Amorim, S. Chiussi, Laura M. Salonen et autres

Homochirality, the uniformity in single molecular handedness, is a defining feature of life. Although universal in biology, the evolutionary advantage of selecting one enantiomer over its mirror image remains unresolved. One possible clue may lie in catalysis itself: recent studies demonstrate that …

es, pt, fi, it (code pays fourni par la source)

The Effect of A-DNA and B-DNA Conformation on the Interplay between Local Excitations and Charge-Transfer States in the Ultrafast Decay of Guanine-Cytosine Stacked Dimers: A Quantum Dynamical Investigation

Mohammad Aarabi, Martha Yaghoubi Jouybari, Q. J. Xu, Marco Garavelli et autres

We here simulate in the gas phase the population dynamics of guanine/cytosine (GC) and cytosine/guanine (CG) stacked dimer in B-DNA and A-DNA arrangement,following excitation in the lowest energy band, and considering the four lowest energy ππ∗ bright excited states, the three lowest …

it, ca, cn (code pays fourni par la source)

Jahn-Teller Couplings and Exciton Models Reveal Origins of Chiroptical Activity in Symmetric Cyclic -Conjugated Systems

Daniel Aranda, José Lorenzo Alonso‐Gómez, Fabrizio Santoro

Understanding the origin of chiroptical responses in symmetric cyclic -conjugated systems is keyto advancing their application in optoelectronic and spintronic technologies. Here we document thatsuch response is intrinsically nonadiabatic and it arises from the entangled contributions of electronicstates and molecular vibrations. We …

The Effect of A-DNA and B-DNA Conformation on the Interplay between Local Excitations and Charge-Transfer States in the Ultrafast Decay of Guanine-Cytosine Stacked Dimers: A Quantum Dynamical Investigation

Mohammad Aarabi, Martha Yaghoubi Jouybari, Q. J. Xu, Marco Garavelli et autres

We here simulate in the gas phase the population dynamics of guanine/cytosine (GC) and cytosine/guanine (CG) stacked dimer in B-DNA and A-DNA arrangement,following excitation in the lowest energy band, and considering the four lowest energy ππ∗ bright excited states, the three lowest …

it, ca, cn (code pays fourni par la source)

Jahn-Teller Couplings and Exciton Models Reveal Origins of Chiroptical Activity in Symmetric Cyclic -Conjugated Systems

Daniel Aranda, José Lorenzo Alonso‐Gómez, Fabrizio Santoro

Understanding the origin of chiroptical responses in symmetric cyclic -conjugated systems is keyto advancing their application in optoelectronic and spintronic technologies. Here we document thatsuch response is intrinsically nonadiabatic and it arises from the entangled contributions of electronicstates and molecular vibrations. We …

Diabatization with Electrostatic Embedding for Studying Photophysics in Organic Molecular Crystals

Michael Ingham, Mohammad Aarabi, Samuele Giannini, Marco Garavelli et autres

Highly emissive organic molecular crystals find applications in several areas, such as organic electronics, solar cells, and sensors. Understanding the excited-state mechanisms underlying these applications is essential for optimizing and controlling them effectively. Exciton models coupled with nonadiabatic dynamics, particularly quantum dynamics, …

gb, it (code pays fourni par la source)

Diabatization with electrostatic embedding for studying photophysics in organic molecular crystals

Michael Ingham, Mohammad Aarabi, Samuele Giannini, Marco Garavelli et autres

This repository contains the data supporting the associated publication. It includes: (1) geometries of the optimized unit cell and crystal, as well as S0-ONIOM and S1-ONIOM structures for the monomer, π-dimer, and π-trimer; (2) input files for fromage calculations; (3) input and …

gb, it (code pays fourni par la source)

Delocalization versus Coherence under Vibrational and Environmental Disorder in Photoexcited Supramolecular Aggregates

Samuele Giannini, Alekos Segalina, Daniele Padula, Marta Cantina et autres

Exciton and charge dynamics in photoexcited molecular materials depend critically on how delocalization competes with structural, vibrational, and environmental disorder. Yet, the origin and extent of coherent versus incoherent distribution of excitons and charges in such "noisy" supramolecular systems remain poorly understood. …

ro, kr, us, it, fr (code pays fourni par la source)

Diabatization with electrostatic embedding for studying photophysics in organic molecular crystals

Michael Ingham, Mohammad Aarabi, Samuele Giannini, Marco Garavelli et autres

This repository contains the data supporting the associated publication. It includes: (1) geometries of the optimized unit cell and crystal, as well as S0-ONIOM and S1-ONIOM structures for the monomer, π-dimer, and π-trimer; (2) input files for fromage calculations; (3) input and …

gb, it (code pays fourni par la source)