Revisiting Vertical Models To Simulate the Line Shape of Electronic Spectra Adopting Cartesian and Internal Coordinates-Reference-Cited by-同舟云学术

Revisiting Vertical Models To Simulate the Line Shape of Electronic Spectra Adopting Cartesian and Internal Coordinates

Published:2016-09-14 Issue:10 Volume:12 Page:4970-4985
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Cerezo Javier¹,Santoro Fabrizio¹

Affiliation:

1. Istituto di Chimica dei Composti OrganoMetallici, Consiglio Nazionale delle Richerche (ICCOM-CNR), Area della Ricerca, via G. Moruzzi 1, I-56124 Pisa, Italy

Funder

Fundación Ramón Areces

Ministero dell’Istruzione, dell’Università e della Ricerca

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b00442

Reference81 articles.

1. An efficient approach for the calculation of Franck–Condon integrals of large molecules

2. Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution

3. Vibronic transitions in large molecular systems: Rigorous prescreening conditions for Franck-Condon factors

4. Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg–Teller effect: The Qx band of porphyrin as a case study

5. Biczysko, M.; Bloino, J.; Santoro, F.; Barone, V.InComputational Strategies for Spectroscopy;Barone, V., Ed.John Wiley & Sons:Hoboken, NJ, USA, 2012; Chapter 8, pp361–443.

Cited by 44 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Optical Emission Spectra of Molecular Excitonic Polariton Computed at the First‐Principles Level QED‐TDDFT;ChemPhotoChem;2024-09-08

2. Toward the improvement of vibronic spectra and non-radiative rate constants using the vertical Hessian method;The Journal of Chemical Physics;2024-09-05

3. Reference CC3 Excitation Energies for Organic Chromophores: Benchmarking TD-DFT, BSE/GW, and Wave Function Methods;Journal of Chemical Theory and Computation;2024-09-05

4. Calculating absorption and fluorescence spectra for chromophores in solution with ensemble Franck–Condon methods;The Journal of Chemical Physics;2024-07-28

5. Assessing the accuracy of TD-DFT excited-state geometries through optimal tuning with GW energy levels;The Journal of Chemical Physics;2024-04-11