A polarizable three-layer frozen density embedding/molecular mechanics approach
Egidi, Franco, Angelico, Sara, Lafiosca, Piero, Giovannini, Tommaso, Cappelli, Chiara
Published in The Journal of chemical physics (28.04.2021)
Published in The Journal of chemical physics (28.04.2021)
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Journal Article
The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story?
Lipparini, Filippo, Egidi, Franco, Cappelli, Chiara, Barone, Vincenzo
Published in Journal of chemical theory and computation (09.04.2013)
Published in Journal of chemical theory and computation (09.04.2013)
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Journal Article
Binding of SARS‐CoV‐2 to Cell Receptors: A Tale of Molecular Evolution
Gómez, Santiago A., Rojas‐Valencia, Natalia, Gómez, Sara, Egidi, Franco, Cappelli, Chiara, Restrepo, Albeiro
Published in ChemBioChem (15.02.2021)
Published in ChemBioChem (15.02.2021)
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Journal Article
Web Resource
Current development of noncollinear electronic structure theory
Goings, Joshua J., Egidi, Franco, Li, Xiaosong
Published in International journal of quantum chemistry (05.01.2018)
Published in International journal of quantum chemistry (05.01.2018)
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Journal Article
Origin invariance in vibrational resonance Raman optical activity
Vidal, Luciano N, Egidi, Franco, Barone, Vincenzo, Cappelli, Chiara
Published in The Journal of chemical physics (07.05.2015)
Published in The Journal of chemical physics (07.05.2015)
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Journal Article
A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule
Egidi, Franco, Segado, Mireia, Koch, Henrik, Cappelli, Chiara, Barone, Vincenzo
Published in The Journal of chemical physics (14.12.2014)
Published in The Journal of chemical physics (14.12.2014)
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Journal Article
Molecular spectroscopy of aqueous solutions: a theoretical perspective
Giovannini, Tommaso, Egidi, Franco, Cappelli, Chiara
Published in Chemical Society reviews (21.08.2020)
Published in Chemical Society reviews (21.08.2020)
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Journal Article
Theory and algorithms for chiroptical properties and spectroscopies of aqueous systems
Giovannini, Tommaso, Egidi, Franco, Cappelli, Chiara
Published in Physical chemistry chemical physics : PCCP (21.10.2020)
Published in Physical chemistry chemical physics : PCCP (21.10.2020)
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Journal Article
Multiscale Frozen Density Embedding/Molecular Mechanics Approach for Simulating Magnetic Response Properties of Solvated Systems
Lafiosca, Piero, Rossi, Federico, Egidi, Franco, Giovannini, Tommaso, Cappelli, Chiara
Published in Journal of chemical theory and computation (09.01.2024)
Published in Journal of chemical theory and computation (09.01.2024)
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Journal Article
Calculation of Linear and Non-linear Electric Response Properties of Systems in Aqueous Solution: A Polarizable Quantum/Classical Approach with Quantum Repulsion Effects
Marrazzini, Gioia, Giovannini, Tommaso, Egidi, Franco, Cappelli, Chiara
Published in Journal of chemical theory and computation (10.11.2020)
Published in Journal of chemical theory and computation (10.11.2020)
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Journal Article
Multilevel Density Functional Theory
Marrazzini, Gioia, Giovannini, Tommaso, Scavino, Marco, Egidi, Franco, Cappelli, Chiara, Koch, Henrik
Published in Journal of chemical theory and computation (09.02.2021)
Published in Journal of chemical theory and computation (09.02.2021)
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Journal Article
Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS-Draw tool
Licari, Daniele, Baiardi, Alberto, Biczysko, Malgorzata, Egidi, Franco, Latouche, Camille, Barone, Vincenzo
Published in Journal of computational chemistry (15.02.2015)
Published in Journal of computational chemistry (15.02.2015)
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Journal Article
Amide Spectral Fingerprints are Hydrogen Bonding-Mediated
Gómez, Sara, Bottari, Cettina, Egidi, Franco, Giovannini, Tommaso, Rossi, Barbara, Cappelli, Chiara
Published in The journal of physical chemistry letters (07.07.2022)
Published in The journal of physical chemistry letters (07.07.2022)
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Journal Article
Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations
Egidi, Franco, Sun, Shichao, Goings, Joshua J, Scalmani, Giovanni, Frisch, Michael J, Li, Xiaosong
Published in Journal of chemical theory and computation (13.06.2017)
Published in Journal of chemical theory and computation (13.06.2017)
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Journal Article