Analytical gradients for MP2, double hybrid functionals, and TD‐DFT with polarizable embedding described by fluctuating charges

por Carnimeo, Ivan, Cappelli, Chiara, Barone, Vincenzo
Publicado 2015

Multiple Facets of Modeling Electronic Absorption Spectra of Systems in Solution

por Gómez, Sara, Giovannini, Tommaso, Cappelli, Chiara
Publicado 2022

Correction to “Going Beyond the Limits of Classical Atomistic Modeling of Plasmonic Nanostructures”

por Lafiosca, Piero, Giovannini, Tommaso, Benzi, Michele, Cappelli, Chiara
Publicado 2023

Graphene Plasmonics: Fully Atomistic Approach for Realistic Structures

por Giovannini, Tommaso, Bonatti, Luca, Polini, Marco, Cappelli, Chiara
Publicado 2020

Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study

por Skoko, Sulejman, Ambrosetti, Matteo, Giovannini, Tommaso, Cappelli, Chiara
Publicado 2020

Calculation of Linear and Non-linear Electric Response Properties of Systems in Aqueous Solution: A Polarizable Quantum/Classical Approach with Quantum Repulsion Effects

por Marrazzini, Gioia, Giovannini, Tommaso, Egidi, Franco, Cappelli, Chiara
Publicado 2020

Going Beyond the Limits of Classical Atomistic Modeling of Plasmonic Nanostructures

por Lafiosca, Piero, Giovannini, Tommaso, Benzi, Michele, Cappelli, Chiara
Publicado 2021

Quantum Mechanics/Fluctuating Charge Protocol to Compute Solvatochromic Shifts

por Ambrosetti, Matteo, Skoko, Sulejman, Giovannini, Tommaso, Cappelli, Chiara
Publicado 2021

Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach

por Lafiosca, Piero, Gómez, Sara, Giovannini, Tommaso, Cappelli, Chiara
Publicado 2022

In silico design of graphene plasmonic hot-spots

por Bonatti, Luca, Nicoli, Luca, Giovannini, Tommaso, Cappelli, Chiara
Publicado 2022

Integrated Multiscale Multilevel Approach to Open Shell Molecular Systems

por Giovannini, Tommaso, Marrazzini, Gioia, Scavino, Marco, Koch, Henrik, Cappelli, Chiara
Publicado 2023

Plasmonic Resonances of Metal Nanoparticles: Atomistic vs. Continuum Approaches

por Bonatti, Luca, Gil, Gabriel, Giovannini, Tommaso, Corni, Stefano, Cappelli, Chiara
Publicado 2020

UV-Resonance Raman Spectra of Systems in Complex Environments: A Multiscale Modeling Applied to Doxorubicin Intercalated into DNA

por Gómez, Sara, Lafiosca, Piero, Egidi, Franco, Giovannini, Tommaso, Cappelli, Chiara
Publicado 2023

Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman

por Gómez, Sara, Rojas-Valencia, Natalia, Giovannini, Tommaso, Restrepo, Albeiro, Cappelli, Chiara
Publicado 2022

QM/Classical Modeling of Surface Enhanced Raman Scattering Based on Atomistic Electromagnetic Models

por Lafiosca, Piero, Nicoli, Luca, Bonatti, Luca, Giovannini, Tommaso, Corni, Stefano, Cappelli, Chiara
Publicado 2023

Multilevel Density Functional Theory

por Marrazzini, Gioia, Giovannini, Tommaso, Scavino, Marco, Egidi, Franco, Cappelli, Chiara, Koch, Henrik
Publicado 2021

Amide Spectral Fingerprints are Hydrogen Bonding-Mediated

por Gómez, Sara, Bottari, Cettina, Egidi, Franco, Giovannini, Tommaso, Rossi, Barbara, Cappelli, Chiara
Publicado 2022

Dissecting Bonding Interactions in Cysteine Dimers

por Gómez, Santiago, Gómez, Sara, David, Jorge, Guerra, Doris, Cappelli, Chiara, Restrepo, Albeiro
Publicado 2022

In situ observation of biotite (001) surface dissolution at pH 1 and 9.5 by advanced optical microscopy

por Cappelli, Chiara, Lamarca-Irisarri, Daniel, Camas, Jordi, Huertas, F Javier, Van Driessche, Alexander E S
Publicado 2015

A molecular twist on hydrophobicity

por Gómez, Sara, Rojas-Valencia, Natalia, Gómez, Santiago A., Cappelli, Chiara, Merino, Gabriel, Restrepo, Albeiro
Publicado 2021