Exciton transfer free energy from Car–Parrinello molecular dynamics-Reference-Cited by-同舟云学术

Exciton transfer free energy from Car–Parrinello molecular dynamics

Published:2020 Issue:19 Volume:22 Page:10526-10535
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Schwermann Christian¹²³⁴^ORCID,Doltsinis Nikos L.¹²³⁴^ORCID

Affiliation:

1. Institute of Solid State Theory and Center for Multiscale Theory and Computation

2. Westfälische Wilhelms-Universität Münster

3. 48149 Münster

4. Germany

Abstract

Free energies profiles for exciton transfer processes are calculated within ab initio molecular dynamics by applying restraining potentials to the Wannier centres of molecular orbitals corresponding to an electron-hole pair.

Funder

Deutsche Forschungsgemeinschaft

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/C9CP06419B

Reference126 articles.

1. Atomic model of plant light-harvesting complex by electron crystallography

2. Photosynthetic Light-Harvesting Pigment−Protein Complexes: Toward Understanding How and Why

3. Exciton Delocalization Length in the B850 Antenna of Rhodobacter sphaeroides

4. Pigment Organization and Transfer of Electronic Excitation in the Photosynthetic Unit of Purple Bacteria

5. Excitons in Photosynthetic Purple Bacteria: Wavelike Motion or Incoherent Hopping?

Cited by 8 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. Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface;Physical Review Letters;2024-02-16

2. Studies on charge transfer of enalapril maleate: from solid-state to molecular dynamics;Journal of Molecular Modeling;2023-06

3. Computational Approaches for Organic Semiconductors: From Chemical and Physical Understanding to Predicting New Materials;Chemical Reviews;2023-05-04

4. Exciton diffusion in poly(3-hexylthiophene) by first-principles molecular dynamics;Physical Chemistry Chemical Physics;2023

5. Exciton Nature of Plasma Phase Transition in Warm Dense Fluid Hydrogen: ROKS Simulation**;ChemPhysChem;2022-12-28