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Journal Articles

Charge transport in organic semiconductors from the mapping approach to surface hopping

Johan E. Runeson, Thomas J. G. Drayton, David E. Manolopoulos

J. Chem. Phys. 161, 144102 (2024)

https://doi.org/10.1063/5.0226001

Published: October 2024

View article titled, Charge transport in organic semiconductors from the mapping approach to surface hopping

Journal Articles

Capturing non-Markovian polaron dressing with the master equation formalism

Jake Iles-Smith, Owen Diba, Ahsan Nazir

J. Chem. Phys. 161, 134111 (2024)

https://doi.org/10.1063/5.0228779

Published: October 2024

View article titled, Capturing non-Markovian polaron dressing with the master equation formalism

Journal Articles

Unlocking amplified magneto-photocurrent using multi-field manipulation in nonfullerene organic bulk heterojunction systems

Jiaji Hu, Lixuan Kan, Yongchao Xie, Xiangpeng Zhang, Linze Jiang, Yang Li, Jing Li, Xixiang Zhu, Haomiao Yu, Jinpeng Li, Wubiao Duan, Kai Wang

J. Chem. Phys. 161, 134706 (2024)

https://doi.org/10.1063/5.0227273

Published: October 2024

View article titled, Unlocking amplified magneto-photocurrent using multi-field manipulation in nonfullerene organic bulk heterojunction systems

Journal Articles

Substitutional Cu doping at the cation sites in Ba₂YNbO₆ toward improved visible-light photoactivity—A first-principles HSE06 study

Sankha Ghosh

J. Chem. Phys. 161, 114708 (2024)

https://doi.org/10.1063/5.0221428

Published: September 2024

View article titled, Substitutional Cu doping at the cation sites in Ba2YNbO6 toward improved visible-light photoactivity—A first-principles HSE06 study

Journal Articles

Benchmarking the exponential ansatz for the Holstein model

Junjie Yang, Zhi-Hao Cui, Ankit Mahajan, Huanchen Zhai, David R. Reichman, Garnet Kin-Lic Chan

J. Chem. Phys. 161, 104105 (2024)

https://doi.org/10.1063/5.0225428

Published: September 2024

View article titled, Benchmarking the exponential ansatz for the Holstein model

Journal Articles

Mixed quantum–classical modeling of exciton–phonon scattering in solids: Application to optical linewidths of monolayer MoS₂

Alex Krotz, Roel Tempelaar

J. Chem. Phys. 161, 044117 (2024)

https://doi.org/10.1063/5.0218973

Published: July 2024

View article titled, Mixed quantum–classical modeling of exciton–phonon scattering in solids: Application to optical linewidths of monolayer MoS2

Journal Articles

Shedding light on evolution of Raman line shape with probing laser power: Light-induced perturbation in electron–phonon coupling

Omkar V. Rambadey, Kailash Kumar, Ritu Nain, Anil Kumar, Pankaj R. Sagdeo, Philip M. Chamberlin, Kofi W. Adu

J. Chem. Phys. 161, 034202 (2024)

https://doi.org/10.1063/5.0189327

Published: July 2024

View article titled, Shedding light on evolution of Raman line shape with probing laser power: Light-induced perturbation in electron–phonon coupling

Journal Articles

Large-bipolaron liquids in cuprate superconductors

David Emin

J. Chem. Phys. 160, 210901 (2024)

https://doi.org/10.1063/5.0208583

Published: June 2024

View article titled, Large-bipolaron liquids in cuprate superconductors

Journal Articles

Effect of temperature on polaronic transport in CeO₂ thin-film

Mousri Paul, Sabyasachi Karmakar, Shilpa Tripathi, S. N. Jha, Biswarup Satpati, Supratic Chakraborty

J. Chem. Phys. 160, 204710 (2024)

https://doi.org/10.1063/5.0206709

Published: May 2024

View article titled, Effect of temperature on polaronic transport in CeO2 thin-film

Journal Articles

Theory of acoustic polarons in the two-dimensional SSH model applied to the layered superatomic semiconductor Re₆Se₈Cl₂

Petra Shih, Timothy C. Berkelbach

J. Chem. Phys. 160, 204705 (2024)

https://doi.org/10.1063/5.0205066

Published: May 2024

View article titled, Theory of acoustic polarons in the two-dimensional SSH model applied to the layered superatomic semiconductor Re6Se8Cl2

Journal Articles

Finite temperature dynamics of the Holstein–Tavis–Cummings model

Erqin Hou, Kewei Sun, Maxim F. Gelin, Yang Zhao

J. Chem. Phys. 160, 084116 (2024)

https://doi.org/10.1063/5.0193471

Published: February 2024

View article titled, Finite temperature dynamics of the Holstein–Tavis–Cummings model

Journal Articles

Manipulation of hot-carrier cooling dynamics in CsPbBr₃ quantum dots via site-selective ligand engineering

Hui Li, Jiachen Zhang, Qun Zhang

J. Chem. Phys. 159, 214707 (2023)

https://doi.org/10.1063/5.0175915

Published: December 2023

View article titled, Manipulation of hot-carrier cooling dynamics in CsPbBr3 quantum dots via site-selective ligand engineering

Includes: Supplementary data

Journal Articles

Investigation of electric transport in mixed conducting Na₂O modified zinc borate glasses for electrode material using broadband dielectric spectroscopy

Jyoti Ahlawat, Suman Pawaria, Preeti Redhu, Sajjan Dahiya, Anil Ohlan, Rajesh Punia, A. S. Maan

J. Chem. Phys. 159, 104503 (2023)

https://doi.org/10.1063/5.0166317

Published: September 2023

View article titled, Investigation of electric transport in mixed conducting Na2O modified zinc borate glasses for electrode material using broadband dielectric spectroscopy

Includes: Supplementary data

Journal Articles

Holstein polaron transport from numerically “exact” real-time quantum dynamics simulations

Veljko Janković

J. Chem. Phys. 159, 094113 (2023)

https://doi.org/10.1063/5.0165532

Published: September 2023

View article titled, Holstein polaron transport from numerically “exact” real-time quantum dynamics simulations

Includes: Supplementary data

Journal Articles

A modeling approach to understanding OLED performance improvements arising from spatial variations in guest:host blend ratio

M. Greenberg, S. Sanderson, R. D. White, G. Vamvounis, P. L. Burn, B. Philippa

J. Chem. Phys. 159, 034101 (2023)

https://doi.org/10.1063/5.0152922

Published: July 2023

View article titled, A modeling approach to understanding OLED performance improvements arising from spatial variations in guest:host blend ratio

Includes: Supplementary data

Journal Articles

Observing strongly confined multiexcitons in bulk-like CsPbBr₃ nanocrystals

Dallas P. Strandell, Patanjali Kambhampati

J. Chem. Phys. 158, 154702 (2023)

https://doi.org/10.1063/5.0142113

Published: April 2023

View article titled, Observing strongly confined multiexcitons in bulk-like CsPbBr3 nanocrystals

Includes: Supplementary data

Journal Articles

Polaronic defects in monolayer CeO₂: Quantum confinement effect and strain engineering

Ling Zhang, Guo-Xiang Zhi, Qingling Meng, Wenzhen Dou, Chenqiang Hua, Lu Sun, Miao Zhou

J. Chem. Phys. 157, 194701 (2022)

https://doi.org/10.1063/5.0122958

Published: November 2022

View article titled, Polaronic defects in monolayer CeO2: Quantum confinement effect and strain engineering

Includes: Supplementary data

Journal Articles

Polaronic optical transitions in hematite (α-Fe₂O₃) revealed by first-principles electron–phonon coupling

Jacob L. Shelton, Kathryn E. Knowles

J. Chem. Phys. 157, 174703 (2022)

https://doi.org/10.1063/5.0116233

Published: November 2022

View article titled, Polaronic optical transitions in hematite (α-Fe2O3) revealed by first-principles electron–phonon coupling

Includes: Supplementary data

Journal Articles

Partially polaron-transformed quantum master equation for exciton and charge transport dynamics

Seogjoo J. Jang

J. Chem. Phys. 157, 104107 (2022)

https://doi.org/10.1063/5.0106546

Published: September 2022

View article titled, Partially polaron-transformed quantum master equation for exciton and charge transport dynamics

Journal Articles

Real-time non-adiabatic dynamics in the one-dimensional Holstein model: Trajectory-based vs exact methods

M. ten Brink, S. Gräber, M. Hopjan, D. Jansen, J. Stolpp, F. Heidrich-Meisner, P. E. Blöchl

J. Chem. Phys. 156, 234109 (2022)

https://doi.org/10.1063/5.0092063

Published: June 2022

View article titled, Real-time non-adiabatic dynamics in the one-dimensional Holstein model: Trajectory-based vs exact methods

NARROW

Topics

Charge transport in organic semiconductors from the mapping approach to surface hopping

Capturing non-Markovian polaron dressing with the master equation formalism

Unlocking amplified magneto-photocurrent using multi-field manipulation in nonfullerene organic bulk heterojunction systems

Substitutional Cu doping at the cation sites in Ba₂YNbO₆ toward improved visible-light photoactivity—A first-principles HSE06 study

Benchmarking the exponential ansatz for the Holstein model

Mixed quantum–classical modeling of exciton–phonon scattering in solids: Application to optical linewidths of monolayer MoS₂

Shedding light on evolution of Raman line shape with probing laser power: Light-induced perturbation in electron–phonon coupling

Large-bipolaron liquids in cuprate superconductors

Effect of temperature on polaronic transport in CeO₂ thin-film

Theory of acoustic polarons in the two-dimensional SSH model applied to the layered superatomic semiconductor Re₆Se₈Cl₂

Finite temperature dynamics of the Holstein–Tavis–Cummings model

Manipulation of hot-carrier cooling dynamics in CsPbBr₃ quantum dots via site-selective ligand engineering

Investigation of electric transport in mixed conducting Na₂O modified zinc borate glasses for electrode material using broadband dielectric spectroscopy

Holstein polaron transport from numerically “exact” real-time quantum dynamics simulations

A modeling approach to understanding OLED performance improvements arising from spatial variations in guest:host blend ratio

Observing strongly confined multiexcitons in bulk-like CsPbBr₃ nanocrystals

Polaronic defects in monolayer CeO₂: Quantum confinement effect and strain engineering

Polaronic optical transitions in hematite (α-Fe₂O₃) revealed by first-principles electron–phonon coupling

Partially polaron-transformed quantum master equation for exciton and charge transport dynamics

Real-time non-adiabatic dynamics in the one-dimensional Holstein model: Trajectory-based vs exact methods

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