Exat: Excitonic analysis tool

Sandro Jurinovich; Lorenzo Cupellini; Ciro A. Guido; Benedetta Mennucci

doi:10.1002/jcc.25118

Exat: Excitonic analysis tool

Sandro Jurinovich, Lorenzo Cupellini, Ciro A. Guido, Benedetta Mennucci

Risultato della ricerca: Contributo su rivista › Articolo in rivista › peer review

Abstract

We introduce EXcitonic Analysis Tool (EXAT), a program able to compute optical spectra of large excitonic systems directly from the output of quantum mechanical calculations performed with the popular Gaussian 16 package. The software is able to combine in an excitonic scheme the singlechromophore properties and exciton couplings to simulate energies, coefficients, and excitonic spectra (UV-vis, CD, and LD). The effect of the environment can also be included using a Polarizable Continuum Model. EXAT also presents a simple graphical user interface, which shows on-screen both site and exciton properties. To show the potential of the method, we report two applications on a a chiral perturbed BODIPY system and DNA G-quadruplexes, respectively. The program is available online at http://molecolab.dcci.unipi.it/tools/.

Lingua originale	Inglese
pagine (da-a)	279-286
Numero di pagine	8
Rivista	Journal of Computational Chemistry
Volume	39
Numero di pubblicazione	5
DOI	https://doi.org/10.1002/jcc.25118
Stato di pubblicazione	Pubblicato - 15 feb 2018
Pubblicato esternamente	Sì

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10.1002/jcc.25118

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title = "Exat: Excitonic analysis tool",

abstract = "We introduce EXcitonic Analysis Tool (EXAT), a program able to compute optical spectra of large excitonic systems directly from the output of quantum mechanical calculations performed with the popular Gaussian 16 package. The software is able to combine in an excitonic scheme the singlechromophore properties and exciton couplings to simulate energies, coefficients, and excitonic spectra (UV-vis, CD, and LD). The effect of the environment can also be included using a Polarizable Continuum Model. EXAT also presents a simple graphical user interface, which shows on-screen both site and exciton properties. To show the potential of the method, we report two applications on a a chiral perturbed BODIPY system and DNA G-quadruplexes, respectively. The program is available online at http://molecolab.dcci.unipi.it/tools/.",

keywords = "Circular dichroism, Coupling, Excitonic, Multichromophoric system",

author = "Sandro Jurinovich and Lorenzo Cupellini and Guido, \{Ciro A.\} and Benedetta Mennucci",

note = "Publisher Copyright: {\textcopyright} 2017 Wiley Periodicals, Inc.",

year = "2018",

month = feb,

day = "15",

doi = "10.1002/jcc.25118",

language = "English",

volume = "39",

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TY - JOUR

T1 - Exat

T2 - Excitonic analysis tool

AU - Jurinovich, Sandro

AU - Cupellini, Lorenzo

AU - Guido, Ciro A.

AU - Mennucci, Benedetta

PY - 2018/2/15

Y1 - 2018/2/15

N2 - We introduce EXcitonic Analysis Tool (EXAT), a program able to compute optical spectra of large excitonic systems directly from the output of quantum mechanical calculations performed with the popular Gaussian 16 package. The software is able to combine in an excitonic scheme the singlechromophore properties and exciton couplings to simulate energies, coefficients, and excitonic spectra (UV-vis, CD, and LD). The effect of the environment can also be included using a Polarizable Continuum Model. EXAT also presents a simple graphical user interface, which shows on-screen both site and exciton properties. To show the potential of the method, we report two applications on a a chiral perturbed BODIPY system and DNA G-quadruplexes, respectively. The program is available online at http://molecolab.dcci.unipi.it/tools/.

AB - We introduce EXcitonic Analysis Tool (EXAT), a program able to compute optical spectra of large excitonic systems directly from the output of quantum mechanical calculations performed with the popular Gaussian 16 package. The software is able to combine in an excitonic scheme the singlechromophore properties and exciton couplings to simulate energies, coefficients, and excitonic spectra (UV-vis, CD, and LD). The effect of the environment can also be included using a Polarizable Continuum Model. EXAT also presents a simple graphical user interface, which shows on-screen both site and exciton properties. To show the potential of the method, we report two applications on a a chiral perturbed BODIPY system and DNA G-quadruplexes, respectively. The program is available online at http://molecolab.dcci.unipi.it/tools/.

KW - Circular dichroism

KW - Coupling

KW - Excitonic

KW - Multichromophoric system

UR - https://www.scopus.com/pages/publications/85046060922

U2 - 10.1002/jcc.25118

DO - 10.1002/jcc.25118

M3 - Article

SN - 0192-8651

VL - 39

SP - 279

EP - 286

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

IS - 5

ER -

Exat: Excitonic analysis tool

Abstract

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