Getting excited: challenges in quantum-classical studies of excitons in polymeric systems-Reference-Cited by-同舟云学术

Getting excited: challenges in quantum-classical studies of excitons in polymeric systems

Published:2016 Issue:44 Volume:18 Page:30297-30304
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Bagheri Behnaz¹²³⁴,Baumeier Björn¹²³⁴^ORCID,Karttunen Mikko¹²³⁴

Affiliation:

1. Department of Mathematics and Computer Science & Institute for Complex Molecular Systems

2. Eindhoven University of Technology

3. 5600 MB Eindhoven

4. The Netherlands

Abstract

A combination of classical molecular dynamics (MM/MD) and quantum chemical calculations based on the density functional theory (DFT) and many-body Green's functions theory (GW-BSE) was performed to describe the conformational and optical properties of diphenylethyne (DPE), methylated-DPE and poly para phenylene ethynylene (PPE).

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP02944B

Reference89 articles.

1. Multiscale coarse graining of liquid-state systems

2. Efficient, Regularized, and Scalable Algorithms for Multiscale Coarse-Graining

3. Deriving effective mesoscale potentials from atomistic simulations

4. Calculation of effective interaction potentials from radial distribution functions: A reverse Monte Carlo approach

5. On Coarse-Graining by the Inverse Monte Carlo Method: Dissipative Particle Dynamics Simulations Made to a Precise Tool in Soft Matter Modeling

Cited by 10 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. Martini 3 coarse-grained force field for poly(para-phenylene ethynylene)s;Physical Chemistry Chemical Physics;2022

2. Molecular library of OLED host materials—Evaluating the multiscale simulation workflow;Chemical Physics Reviews;2021-09

3. Ab initio modeling of excitons: from perfect crystals to biomaterials;Advances in Physics: X;2021-01-01

4. Computer aided design of stable and efficient OLEDs;Journal of Applied Physics;2020-10-28

5. Excitonic Effects in Polymeric Photocatalysts;Angewandte Chemie International Edition;2020-08-31