Davide Avagliano

The OpenMolcas <i>Web</i> : A Community-Driven Approach to Advancing Computational Chemistry

Giovanni Li Manni, Ignacio Fdez. Galván, Ali Alavi et al. · Journal of Chemical Theory and Computation · 2023 · 286 citations · Full text

QM/MM Nonadiabatic Dynamics: the SHARC/COBRAMM Approach

Davide Avagliano, Matteo Bonfanti, Marco Garavelli et al. · Journal of Chemical Theory and Computation · 2021 · 45 citations · Full text

Automatized protocol and interface to simulate <scp>QM</scp>/<scp>MM time‐resolved</scp> transient absorption at <scp>TD‐DFT</scp> level with <scp>COBRAMM</scp>

Davide Avagliano, Matteo Bonfanti, Artur Nenov et al. · Journal of Computational Chemistry · 2022 · 35 citations · Full text

Sampling effects in quantum mechanical/molecular mechanics trajectory surface hopping non-adiabatic dynamics

Davide Avagliano, Emilio Lorini, Leticia González · Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences · 2022 · 34 citations · Full text

Quantum Dynamic, Localized Excited State, Engineering +21

Spiropyran Meets Guanine Quadruplexes: Isomerization Mechanism and DNA Binding Modes of Quinolizidine‐Substituted Spiropyran Probes

Davide Avagliano, Pedro A. Sánchez‐Murcia, Leticia González · Chemistry - A European Journal · 2020 · 15 citations · Full text

Chemical Biology, Medicinal Chemistry, Nucleic Acid Chemistry +12