Exciton transfer free energy from Car–Parrinello molecular dynamics

Literature Information

Publication Date 2020-01-16
DOI 10.1039/C9CP06419B
Impact Factor 3.676
Authors

Christian Schwermann, Nikos L. Doltsinis


View Original

Abstract

A computational approach is presented which allows the calculation of free energies profiles for exciton transfer processes within the framework of ab initio molecular dynamics (AIMD) simulations, sampling both the electronic and the nuclear degrees of freedom. To achieve this, restraining potentials are imposed on the centres of maximally localized Wannier orbitals. The resulting quantum-mechanical orbital forces are derived analytically and implemented in an AIMD program. In analogy to classical umbrella sampling techniques, these restraints are used to control an exciton transfer by incrementally moving the Wannier centres corresponding to the electron–hole pair along a suitable reaction coordinate. The new method is applied to study exciton transfer between two stacked penta(3-methylthiophene) molecules as a function of intermolecular distance. From the resulting free energy profiles, exciton transfer rates and diffusion constants are estimated, which prove to be in line with experimental results.

Related Literature

The in situ formation of nanoparticles via RAFT polymerization-induced self-assembly in a continuous tubular reactor

Jinying Peng, Chun Tian, Lifen Zhang, Zhenping Cheng, Xiulin Zhu

2017-01-26 Paper

DOI: 10.1039/C6PY02133F

Heterogeneous organocatalysts composed of microporous polymer networks assembled by Tröger's base formation

Mariolino Carta, Matthew Croad, Keith Bugler, Kadhum J. Msayib, Neil B. McKeown

2014-06-20 Paper

DOI: 10.1039/C4PY00608A

Dual-stimuli responsive liposomes using pH- and temperature-sensitive polymers for controlled transdermal delivery

Takumi Sugimoto, Mitsuhiro Fukushima, Ryoma Teranishi, Aki Kotaka, Chiharu Shinde, Takayuki Kumei, Yasushi Sumida, Yuki Munekata, Kei-ichi Maruyama, Eiji Yuba, Atsushi Harada, Kenji Kono

2017-02-03 Paper

DOI: 10.1039/C6PY01754A

Camptothecin prodrug block copolymer micelles with high drug loading and target specificity

Sue Watson, Anna M. Grabowska

2014-05-15 Paper

DOI: 10.1039/C4PY00369A

6-Oxoverdazyl radical polymers with tunable electrochemical properties

2014-07-04 Communication

DOI: 10.1039/C4PY00829D

Nanocomposite latexes containing layered double hydroxides via RAFT-assisted encapsulating emulsion polymerization

Ana Cenacchi Perreira, Samuel Pearson, Franck D'Agosto, Muriel Lansalot, Elodie Bourgeat-Lami

2017-01-05 Paper

DOI: 10.1039/C6PY01742H

“Arm-first” approach for the synthesis of star-shaped stereoregular polymers through living coordination polymerization

Zhenghai Shi, Fang Guo, Rui Tan, Hui Niu, Tingting Li, Yang Li

2017-01-31 Communication

DOI: 10.1039/C6PY02097F

Synthesis of highly branched polymers by reversible complexation-mediated copolymerization of vinyl and divinyl monomers

Hongjun Yang, Zhongrui Wang, Yulei Zheng, Wenyan Huang, Xiaoqiang Xue, Bibiao Jiang

2017-02-21 Paper

DOI: 10.1039/C7PY00174F

Controlling the folding of conjugated polymers at the single molecule level via hydrogen bonding

Beiyue Shao, Xinju Zhu, Kyle N. Plunkett, David A. Vanden Bout

2017-01-06 Paper

DOI: 10.1039/C6PY01871H

You might also like

Compound Q&A

What are the main uses of 4-Nitrophenyl phosphate disodium salt hexahydrate (CAS: 333338-18-4)?

4-Nitrophenyl phosphate disodium salt hexahydrate is primarily used as a substra...

333338-18-44-Nitrophenyl phosph...
Compound Q&A

What are the main uses of 2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4)?

2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4) is widely ...

1060816-01-42-(Trifluoromethyl)-...
Compound Q&A

How should 2-Fluoro-4-biphenylcarboxylic acid (CAS: 137045-30-8) be stored?

2-Fluoro-4-biphenylcarboxylic acid should be stored in a cool, dry place at room...

137045-30-82-Fluoro-4-biphenylc...
Compound Q&A

What industries use Prednisolone-21-Carboxylic Acid (CAS: 61549-70-0)?

Prednisolone-21-Carboxylic Acid is primarily used in the pharmaceutical industry...

61549-70-0Prednisolone-21-Carb...
Compound Q&A

How should 4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) be stored?

4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) should be stored in a co...

3614-72-04-(Hydrazinomethyl)-...
Compound Q&A

What industries use 4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8)?

4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8) i...

92534-70-84-Amino-1-methyl-1H-...
Compound Q&A

What regulatory guidelines apply to dehydropachymic acid (CAS: 77012-31-8)?

Dehydropachymic acid (CAS: 77012-31-8) is regulated by various agencies. It fall...

77012-31-8Dehydropachymic acid
Compound Q&A

What is the market or research trend for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic acid (CAS: 898561-66-5)?

The market and research trends for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic aci...

898561-66-56-[(2,2-Dimethylprop...
Compound Q&A

How should 1,10-Phenanthroline-2,9-dicarbaldehyde (CAS: 57709-62-3) be stored?

1,10-Phenanthroline-2,9-dicarbaldehyde should be stored in a cool, dry place awa...

57709-62-31,10-Phenanthroline-...
Compound Q&A

How is 5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate (CAS: 113952-21-9) typically synthesized?

5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate can be synt...

113952-21-95-Carbamoyl-11-oxo-1...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.