TD-DFT based fine-tuning of molecular excitation energies using evolutionary algorithms-Reference-Cited by-同舟云学术

TD-DFT based fine-tuning of molecular excitation energies using evolutionary algorithms

Published:2016 Issue:5 Volume:6 Page:3661-3670
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Abburu Sailesh¹²³⁴,Venkatraman Vishwesh¹²³⁴,Alsberg Bjørn K.¹²³⁴

Affiliation:

1. Department of Chemistry

2. Norwegian University of Science and Technology (NTNU)

3. 7491 Trondheim

4. Norway

Abstract

An evolutionary de novo design method is presented to fine-tune the excitation energies of molecules calculated using time-dependent density functional theory (TD-DFT).

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2016/RA/C5RA22800J

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