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1

Tuning of NMR and EPR parameters by vibrational averaging and environmental effects: an integrated computational approach

Egidi, Franco, Bloino, Julien, Cappelli, Chiara, Barone, Vincenzo, Tomasi, Jacopo

Journal:

Molecular Physics

Année:

2013

Langue:

english

Fichier:

PDF, 598 KB

english, 2013

2

The ARIPAR project: analysis of the major accident risks connected with industrial and transportation activities in the Ravenna area

Demetrio Egidi, Franco P. Foraboschi, Gigliola Spadoni, Aniello Amendola

Journal:

Reliability Engineering & System Safety

Année:

1995

Langue:

english

Fichier:

PDF, 1.43 MB

english, 1995

3

The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story?

Lipparini, Filippo, Egidi, Franco, Cappelli, Chiara, Barone, Vincenzo

Journal:

Journal of Chemical Theory and Computation

Année:

2013

Langue:

english

Fichier:

PDF, 856 KB

english, 2013

4

Development of a Virtual Spectrometer for Chiroptical Spectroscopies: The Case of Nicotine

Egidi, Franco, Bloino, Julien, Cappelli, Chiara, Barone, Vincenzo

Journal:

Année:

2013

Langue:

english

Fichier:

PDF, 695 KB

english, 2013

5

A Robust and Effective Time-Independent Route to the Calculation of Resonance Raman Spectra of Large Molecules in Condensed Phases with the Inclusion of Duschinsky, Herzberg–Teller, Anharmonic, and Environmental Effects

Egidi, Franco, Bloino, Julien, Cappelli, Chiara, Barone, Vincenzo

Journal:

Journal of Chemical Theory and Computation

Année:

2014

Langue:

english

Fichier:

PDF, 5.23 MB

english, 2014

6

Synthesis and Optical Properties of Imidazole-Based Fluorophores having High Quantum Yields

Lessi, Marco, Manzini, Chiara, Minei, Pierpaolo, Perego, Luca A., Bloino, Julien, Egidi, Franco, Barone, Vincenzo, Pucci, Andrea, Bellina, Fabio

Journal:

Année:

2014

Langue:

english

Fichier:

PDF, 917 KB

english, 2014

7

Stereoelectronic, Vibrational, and Environmental Contributions to Polarizabilities of Large Molecular Systems: A Feasible Anharmonic Protocol

Egidi, Franco, Giovannini, Tommaso, Piccardo, Matteo, Bloino, Julien, Cappelli, Chiara, Barone, Vincenzo

Journal:

Journal of Chemical Theory and Computation

Année:

2014

Langue:

english

Fichier:

PDF, 553 KB

english, 2014

8

Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model

Egidi, Franco, Barone, Vincenzo, Bloino, Julien, Cappelli, Chiara

Journal:

Journal of Chemical Theory and Computation

Année:

2012

Langue:

english

Fichier:

PDF, 1.14 MB

english, 2012

9

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

Journal:

Journal of Computational Chemistry

Année:

2015

Langue:

english

Fichier:

PDF, 1.81 MB

english, 2015

10

The Electronic Circular Dichroism of Nicotine in Aqueous Solution: A Test Case for Continuum and Mixed Explicit-Continuum Solvation Approaches

Egidi, Franco, Russo, Rosario, Carnimeo, Ivan, D’Urso, Alessandro, Mancini, Giordano, Cappelli, Chiara

Journal:

Journal of Physical Chemistry A

Année:

2015

Langue:

english

Fichier:

PDF, 1.64 MB

english, 2015

11

General Strategy for Computing Nonlinear Optical Properties of Large Neutral and Cationic Organic Chromophores in Solution

Benassi, Enrico, Egidi, Franco, Barone, Vincenzo

Journal:

Journal of Physical Chemistry B

Année:

2015

Langue:

english

Fichier:

PDF, 787 KB

english, 2015

12

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

Journal:

The Journal of Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 1.36 MB

english, 2014

13

Table of Contents

Vidal, Luciano N., Egidi, Franco, Barone, Vincenzo, Cappelli, Chiara

Journal:

Année:

2011

Langue:

english

Fichier:

PDF, 201 KB

english, 2011

14

Origin invariance in vibrational resonance Raman optical activity

Vidal, Luciano N., Egidi, Franco, Barone, Vincenzo, Cappelli, Chiara

Journal:

The Journal of Chemical Physics

Année:

2015

Langue:

english

Fichier:

PDF, 1.53 MB

english, 2015

15

Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: The case of phenyl radical

Barone, Vincenzo, Biczysko, Malgorzata, Bloino, Julien, Egidi, Franco, Puzzarini, Cristina

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 750 KB

english, 2013

16

Optical rotatory dispersion of methyloxirane in aqueous solution: assessing the performance of density functional theory in combination with a fully polarizable QM/MM/PCM approach

Egidi, Franco, Carnimeo, Ivan, Cappelli, Chiara

Journal:

Optical Materials Express

Année:

2015

Langue:

english

Fichier:

PDF, 1.12 MB

english, 2015

17

Direct Atomic-Orbital-Based Relativistic Two-Component Linear Response Method for Calculating Excited-State Fine Structures

Egidi, Franco, Goings, Joshua J., Frisch, Michael J., Li, Xiaosong

Journal:

Journal of Chemical Theory and Computation

Année:

2016

Langue:

english

Fichier:

PDF, 371 KB

english, 2016

18

Relativistic Two-Component Particle-Particle Tamm-Dancoff Approximation

Williams-Young, David, Egidi, Franco, Li, Xiaosong

Journal:

Journal of Chemical Theory and Computation

Année:

2016

Langue:

english

Fichier:

PDF, 227 KB

english, 2016

19

Low-lying electronic excitations of a water-soluble BODIPY: from the gas phase to the solvated molecule

Egidi, Franco, Trani, Fabio, Ballone, Pietro A., Barone, Vincenzo, Andreoni, Wanda

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2016

Langue:

english

Fichier:

PDF, 1.64 MB

english, 2016

20

The consequences of improperly describing oscillator strengths beyond the electric dipole approximation

Lestrange, Patrick J., Egidi, Franco, Li, Xiaosong

Journal:

The Journal of Chemical Physics

Année:

2015

Langue:

english

Fichier:

PDF, 962 KB

english, 2015

21

Current development of noncollinear electronic structure theory

Goings, Joshua J., Egidi, Franco, Li, Xiaosong

Journal:

International Journal of Quantum Chemistry

Année:

2017

Langue:

english

Fichier:

PDF, 493 KB

english, 2017

22

Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: the VPT2-TDDFT Route

Egidi, Franco, Williams-Young, David B., Baiardi, Alberto, Bloino, Julien, Scalmani, Giovanni, Frisch, Michael J., Li, Xiaosong, Barone, Vincenzo

Journal:

Journal of Chemical Theory and Computation

Année:

2017

Langue:

english

Fichier:

PDF, 2.81 MB

english, 2017

23

Two-Component Non-Collinear Time-Dependent Spin Density Functional Theory for the Excited States Calculations

Egidi, Franco, Sun, Shichao, Goings, Joshua J, Scalmani, Giovanni, Frisch, Michael J., Li, Xiaosong

Journal:

Journal of Chemical Theory and Computation

Année:

2017

Langue:

english

Fichier:

PDF, 1.53 MB

english, 2017

24

Real time propagation of the exact two component time-dependent density functional theory

Goings, Joshua J., Kasper, Joseph M., Egidi, Franco, Sun, Shichao, Li, Xiaosong

Journal:

The Journal of Chemical Physics

Année:

2016

Langue:

english

Fichier:

PDF, 443 KB

english, 2016

25

Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems

Giovannini, Tommaso, Olszowka, Marta, Egidi, Franco, Cheeseman, James R., Scalmani, Giovanni, Cappelli, Chiara

Journal:

Journal of Chemical Theory and Computation

Année:

2017

Langue:

english

Fichier:

PDF, 1.55 MB

english, 2017

26

Computational simulation of vibrationally resolved spectra for spin-forbidden transitions

Egidi, Franco, Fusè, Marco, Baiardi, Alberto, Bloino, Julien, Li, Xiaosong, Barone, Vincenzo

Journal:

Année:

2018

Langue:

english

Fichier:

PDF, 2.16 MB

english, 2018

27

On the nature of charge-transfer excitations for molecules in aqueous solution: a polarizable QM/MM study

Egidi, Franco, Lo Gerfo, Giulia, Macchiagodena, Marina, Cappelli, Chiara

Journal:

Theoretica Chimica Acta

Année:

2018

Langue:

english

Fichier:

PDF, 1.45 MB

english, 2018

28

Simulating vertical excitation energies of solvated dyes: From continuum to polarizable discrete modeling

Giovannini, Tommaso, Macchiagodena, Marina, Ambrosetti, Matteo, Puglisi, Alessandra, Lafiosca, Piero, Lo Gerfo, Giulia, Egidi, Franco, Cappelli, Chiara

Journal:

International Journal of Quantum Chemistry

Année:

2018

Langue:

english

Fichier:

PDF, 1.67 MB

english, 2018

29

A combined experimental and theoretical study of optical rotatory dispersion for ( R )-glycidyl methyl ether in aqueous solution

Egidi, Franco, Giovannini, Tommaso, Del Frate, Gianluca, Lemler, Paul M., Vaccaro, Patrick H., Cappelli, Chiara

Journal:

Physical Chemistry Chemical Physics

Année:

2019

Langue:

english

Fichier:

PDF, 3.89 MB

english, 2019

30

Vibrational Circular Dichroism Under the Quantum Magnifying Glass: From the Electronic Flow to the Spectroscopic Observable

Fusè, Marco, Egidi, Franco, Bloino, Julien

Journal:

Physical Chemistry Chemical Physics

Année:

2019

Langue:

english

Fichier:

PDF, 13.97 MB

english, 2019

31

Molecular spectroscopy of aqueous solutions: a theoretical perspective

Giovannini, Tommaso, Egidi, Franco, Cappelli, Chiara

Journal:

Chemical Society Reviews

Année:

2020

Fichier:

PDF, 4.81 MB

2020

32

Binding of SARSâCoVâ2 to cell receptors: a tale of molecular evolution

Gomez, Santiago A., Rojas-Valencia, Natalia, Gomez, Sara, Egidi, Franco, Cappelli, Chiara, Restrepo, Albeiro

Journal:

Année:

2020

Fichier:

PDF, 8.27 MB

2020

33

Theory and Algorithms for Chiroptical Properties and Spectroscopies of Aqueous Systems

Giovannini, Tommaso, Egidi, Franco, Cappelli, Chiara

Journal:

Physical Chemistry Chemical Physics

Année:

2020

Fichier:

PDF, 3.10 MB

2020

34

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

Journal:

Journal of Chemical Theory and Computation

Année:

2020

Fichier:

PDF, 1.78 MB

2020