Speed-Up of the Excited-State Benchmarking: Double-Hybrid Density Functionals as Test Cases-Reference-Cited by-同舟云学术

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Speed-Up of the Excited-State Benchmarking: Double-Hybrid Density Functionals as Test Cases

Published:2017-10-19 Issue:11 Volume:13 Page:5539-5551
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Brémond Éric¹^ORCID,Savarese Marika¹^ORCID,Pérez-Jiménez Ángel José²^ORCID,Sancho-García Juan Carlos²^ORCID,Adamo Carlo³^ORCID

Affiliation:

1. CompuNet, Istituto Italiano di Tecnologia, via Morego 30, I-16163 Genoa, Italy

2. Departamento de Química Física, Universidad de Alicante, E-03080 Alicante, Spain

3. Chimie ParisTech, PSL Research University, CNRS, Institut de Recherche de Chimie Paris IRCP, F-75005 Paris, France

Funder

European Regional Development Fund

Ministerio de Econom?a y Competitividad

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00627

Reference100 articles.

1. A Computational Strategy for Organic Photochemistry

2. Computational Insights into Excited-State Proton-Transfer Reactions in Azo and Azomethine Dyes

3. Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems

4. Photophysical properties of NIR-emitting fluorescence probes: insights from TD-DFT

5. Theory of Proton-Coupled Electron Transfer in Energy Conversion Processes

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2. Effect of thermal fluctuations on the electronic excitation energies of linear polyenes: A combined molecular dynamics and TD‐DFT study;International Journal of Quantum Chemistry;2023-10-30

3. Excitation energies of polycylic aromatic hydrocarbons by double-hybrid functionals: Assessing the PBE0-DH and PBE-QIDH models and their range-separated versions;The Journal of Chemical Physics;2023-01-23

4. Non-empirical quadratic-integrand double-hybrid (QIDH) functionals;Annual Reports in Computational Chemistry;2023

5. Double Hybrid Density Functionals for the Electronic Excitation Energies of Linear Cyanines;The Journal of Physical Chemistry A;2022-12-20

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