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Davide Avagliano

Showing results (1-10 of 26) with videos related to

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Journal of Chemical Theory and Computation|February 11, 2025
Solvent Effects on Nonadiabatic Dynamics: Ab Initio Multiple Spawning Propagated on CASPT2/xTB PotentialsDavide Avagliano
The Journal of Physical Chemistry Letters|March 4, 2026
PULSE-PySpawn: Time-Resolved Transient Absorption Simulation through <i>Ab Initio</i> Multiple Spawning Dynamics with Explicit PulsesCarlo Albani, Davide Avagliano
Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences|March 28, 2022
Sampling effects in quantum mechanical/molecular mechanics trajectory surface hopping non-adiabatic dynamicsDavide Avagliano, Emilio Lorini, Leticia González
Journal of Chemical Theory and Computation|September 30, 2025
Benchmarking Density Functional Approximations in Nonadiabatic Dynamics: <i>Trans</i>-<i>Cis</i> Isomerization in Retinal ModelLea M Ibele, Carlo Adamo, Davide Avagliano
Physical Chemistry Chemical Physics : PCCP|August 7, 2019
Directional and regioselective hole injection of spiropyran photoswitches intercalated into A/T-duplex DNADavide Avagliano, Pedro A Sánchez-Murcia, Leticia González
Chemistry (Weinheim an Der Bergstrasse, Germany)|May 6, 2020
Spiropyran Meets Guanine Quadruplexes: Isomerization Mechanism and DNA Binding Modes of Quinolizidine-Substituted Spiropyran ProbesDavide Avagliano, Pedro A Sánchez-Murcia, Leticia González
Journal of Chemical Theory and Computation|June 11, 2021
QM/MM Nonadiabatic Dynamics: the SHARC/COBRAMM ApproachDavide Avagliano, Matteo Bonfanti, Marco Garavelli, et al.
Journal of Computational Chemistry|July 11, 2022
Automatized protocol and interface to simulate QM/MM time-resolved transient absorption at TD-DFT level with COBRAMMDavide Avagliano, Matteo Bonfanti, Artur Nenov, et al.
Physical Chemistry Chemical Physics : PCCP|February 26, 2019
DNA-binding mechanism of spiropyran photoswitches: the role of electrostaticsDavide Avagliano, Pedro A Sánchez-Murcia, Leticia González
Chemistry (Weinheim an Der Bergstrasse, Germany)|June 20, 2025
What Can be Learned From the Electrostatic Environments Within Nitrogenase Enzymes?Thijs Stuyver, Olena Protsenko, Davide Avagliano, et al.
Pageof 3

Showing results (1-10 of 26) with videos related to

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Pageof 3
Journal of Chemical Theory and Computation|February 11, 2025
Solvent Effects on Nonadiabatic Dynamics: Ab Initio Multiple Spawning Propagated on CASPT2/xTB PotentialsDavide Avagliano
The Journal of Physical Chemistry Letters|March 4, 2026
PULSE-PySpawn: Time-Resolved Transient Absorption Simulation through <i>Ab Initio</i> Multiple Spawning Dynamics with Explicit PulsesCarlo Albani, Davide Avagliano
Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences|March 28, 2022
Sampling effects in quantum mechanical/molecular mechanics trajectory surface hopping non-adiabatic dynamicsDavide Avagliano, Emilio Lorini, Leticia González
Journal of Chemical Theory and Computation|September 30, 2025
Benchmarking Density Functional Approximations in Nonadiabatic Dynamics: <i>Trans</i>-<i>Cis</i> Isomerization in Retinal ModelLea M Ibele, Carlo Adamo, Davide Avagliano
Physical Chemistry Chemical Physics : PCCP|August 7, 2019
Directional and regioselective hole injection of spiropyran photoswitches intercalated into A/T-duplex DNADavide Avagliano, Pedro A Sánchez-Murcia, Leticia González
Chemistry (Weinheim an Der Bergstrasse, Germany)|May 6, 2020
Spiropyran Meets Guanine Quadruplexes: Isomerization Mechanism and DNA Binding Modes of Quinolizidine-Substituted Spiropyran ProbesDavide Avagliano, Pedro A Sánchez-Murcia, Leticia González
Journal of Chemical Theory and Computation|June 11, 2021
QM/MM Nonadiabatic Dynamics: the SHARC/COBRAMM ApproachDavide Avagliano, Matteo Bonfanti, Marco Garavelli, et al.
Journal of Computational Chemistry|July 11, 2022
Automatized protocol and interface to simulate QM/MM time-resolved transient absorption at TD-DFT level with COBRAMMDavide Avagliano, Matteo Bonfanti, Artur Nenov, et al.
Physical Chemistry Chemical Physics : PCCP|February 26, 2019
DNA-binding mechanism of spiropyran photoswitches: the role of electrostaticsDavide Avagliano, Pedro A Sánchez-Murcia, Leticia González
Chemistry (Weinheim an Der Bergstrasse, Germany)|June 20, 2025
What Can be Learned From the Electrostatic Environments Within Nitrogenase Enzymes?Thijs Stuyver, Olena Protsenko, Davide Avagliano, et al.
Pageof 3