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Journal Articles

Structural transition in the single layer growth of diindenoperylene on silica

Philipp Elsässer, Tanja Schilling
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 094903 (2024)
https://doi.org/10.1063/5.0222049
Published: September 2024
View article titled, Structural transition in the single layer growth of diindenoperylene on silica
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Journal Articles

Interplay of coulomb and exciton–phonon coupling controls singlet fission dynamics in two pentacene polymorphs

Dylan H. Arias, Galit Cohen, Niels H. Damrauer, Sivan Refaely-Abramson, Justin C. Johnson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 091101 (2024)
https://doi.org/10.1063/5.0222551
Published: September 2024
View article titled, Interplay of coulomb and exciton–phonon coupling controls singlet fission dynamics in two pentacene polymorphs
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Journal Articles

A stochastic Schrödinger equation and matrix product state approach to carrier transport in organic semiconductors with nonlocal electron–phonon interaction

Liqi Zhou, Xing Gao, Zhigang Shuai
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 084118 (2024)
https://doi.org/10.1063/5.0221143
Published: August 2024
View article titled, A stochastic Schrödinger equation and matrix product state approach to carrier transport in organic semiconductors with nonlocal electron–phonon interaction
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Journal Articles

Predicting fundamental gaps accurately from density functional theory with non-empirical local range separation

Moritz Brütting, Hilke Bahmann, Stephan Kümmel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 181101 (2024)
https://doi.org/10.1063/5.0204379
Published: May 2024
View article titled, Predicting fundamental gaps accurately from density functional theory with non-empirical local range separation
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Includes: Supplementary data
Journal Articles

MesoHOPS: Size-invariant scaling calculations of multi-excitation open quantum systems

Brian Citty, Jacob K. Lynd, Tarun Gera, Leonel Varvelo, Doran I. G. B. Raccah
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 144118 (2024)
https://doi.org/10.1063/5.0197825
Published: April 2024
View article titled, MesoHOPS: Size-invariant scaling calculations of multi-excitation open quantum systems
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Journal Articles

Evolution of the pentacene exciton band width in pentacene–tetracene blends

Kateryna Hubenko, Anncharlott Kusber, Marco Naumann, Bernd Büchner, Martin Knupfer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 144708 (2024)
https://doi.org/10.1063/5.0188846
Published: April 2024
View article titled, Evolution of the pentacene exciton band width in pentacene–tetracene blends
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Includes: Supplementary data
Journal Articles

Resonant electron capture by polycyclic aromatic hydrocarbon molecules: Effects of aza-substitution

Rustem V. Khatymov, Mars V. Muftakhov, Renat F. Tuktarov, Pavel V. Shchukin, Lyaysan Z. Khatymova, Eugene Pancras, Andrey G. Terentyev, Nikolay I. Petrov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 124310 (2024)
https://doi.org/10.1063/5.0195316
Published: March 2024
View article titled, Resonant electron capture by polycyclic aromatic hydrocarbon molecules: Effects of aza-substitution
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Journal Articles

Assessing molecular doping efficiency in organic semiconductors with reactive Monte Carlo

Archana Verma, Nicholas E. Jackson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 104106 (2024)
https://doi.org/10.1063/5.0197816
Published: March 2024
View article titled, Assessing molecular doping efficiency in organic semiconductors with reactive Monte Carlo
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Includes: Supplementary data
Journal Articles

Tuning the electronic and optical properties of small organic acenedithiophene molecular crystals for photovoltaic applications: First principles calculations

Koussai Lazaar, Saber Gueddida, Moncef Said, Sébastien Lebègue
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 194304 (2023)
https://doi.org/10.1063/5.0171212
Published: November 2023
View article titled, Tuning the electronic and optical properties of small organic acenedithiophene molecular crystals for photovoltaic applications: First principles calculations
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Journal Articles

Exploring the nature of high-order cavity polaritons under the coupling–decoupling transition

M. Godsi, A. Golombek, M. Balasubrahmaniyam, T. Schwartz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 134307 (2023)
https://doi.org/10.1063/5.0167945
Published: October 2023
View article titled, Exploring the nature of high-order cavity polaritons under the coupling–decoupling transition
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Journal Articles

Anisotropic molecular coarse-graining by force and torque matching with neural networks

Marltan O. Wilson, David M. Huang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 024110 (2023)
https://doi.org/10.1063/5.0143724
Published: July 2023
View article titled, Anisotropic molecular coarse-graining by force and torque matching with neural networks
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Includes: Supplementary data
Journal Articles

Exciton diffusion in amorphous organic semiconductors: Reducing simulation overheads with machine learning

Chayanit Wechwithayakhlung, Geoffrey R. Weal, Yu Kaneko, Paul A. Hume, Justin M. Hodgkiss, Daniel M. Packwood
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 204106 (2023)
https://doi.org/10.1063/5.0144573
Published: May 2023
View article titled, Exciton diffusion in amorphous organic semiconductors: Reducing simulation overheads with machine learning
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Includes: Supplementary data
Journal Articles

On delicate balance between formation and decay of tetracyanoethylene molecular anion triggered by resonance electron attachment

Stanislav A. Pshenichnyuk, Nail L. Asfandiarov, Rustam G. Rakhmeyev, Aleksey M. Safronov, Alexei S. Komolov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 164309 (2023)
https://doi.org/10.1063/5.0149262
Published: April 2023
View article titled, On delicate balance between formation and decay of tetracyanoethylene molecular anion triggered by resonance electron attachment
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Journal Articles

The role of crystal packing on the optical response of trialkyltetrelethynyl acenes

Ling-Yi Huang, Qianxiang Ai, Chad Risko
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 084703 (2022)
https://doi.org/10.1063/5.0097421
Published: August 2022
View article titled, The role of crystal packing on the optical response of trialkyltetrelethynyl acenes
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Journal Articles

Paramagnetic probes in an organic semiconductor: μSR and DFT calculations of the Mu adducts of Alq3 and 8-hydroxyquinoline

Iain McKenzie, Joseph Cannon, Danaan Cordoni-Jordan, Brian P. Mulley, Robert Scheuermann
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 064702 (2022)
https://doi.org/10.1063/5.0105200
Published: August 2022
View article titled, Paramagnetic probes in an organic semiconductor: <em>μ</em>SR and DFT calculations of the Mu adducts of Alq<sub>3</sub> and 8-hydroxyquinoline
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Includes: Supplementary data
Journal Articles

Bethe–Salpeter equation spectra for very large systems

Nadine C. Bradbury, Minh Nguyen, Justin R. Caram, Daniel Neuhauser
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 031104 (2022)
https://doi.org/10.1063/5.0100213
Published: July 2022
View article titled, Bethe–Salpeter equation spectra for very large systems
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Journal Articles

Systematic bottom-up molecular coarse-graining via force and torque matching using anisotropic particles

Huong T. L. Nguyen, David M. Huang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 184118 (2022)
https://doi.org/10.1063/5.0085006
Published: May 2022
View article titled, Systematic bottom-up molecular coarse-graining via force and torque matching using anisotropic particles
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Includes: Supplementary data
Journal Articles

Concerning the stability of biexcitons in hybrid HJ aggregates of π-conjugated polymers

Eric R. Bittner, Carlos Silva
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 181101 (2022)
https://doi.org/10.1063/5.0090515
Published: May 2022
View article titled, Concerning the stability of biexcitons in hybrid HJ aggregates of <em>π</em>-conjugated polymers
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Journal Articles

Surface diffusion of a glassy discotic organic semiconductor and the surface mobility gradient of molecular glasses

Yuhui Li, Camille Bishop, Kai Cui, J. R. Schmidt, M. D. Ediger, Lian Yu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 094710 (2022)
https://doi.org/10.1063/5.0079890
Published: March 2022
View article titled, Surface diffusion of a glassy discotic organic semiconductor and the surface mobility gradient of molecular glasses
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Journal Articles

Kinetic specific features of singlet fission in highly anisotropic organic semiconductors

A. I. Shushin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 074703 (2022)
https://doi.org/10.1063/5.0078158
Published: February 2022
View article titled, Kinetic specific features of singlet fission in highly anisotropic organic semiconductors
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