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Journal Articles

Ultrafast photoinduced charge carrier dynamics of L-cysteine and oleylamine stabilized CsPbBr₃ perovskite quantum dots coupled with gold nanoparticles

Mariam Khvichia, Kai-Chun Chou, Sidney Lee, David C. Zeitz, Shengli Zou, Yan Li, Jin Z. Zhang

J. Chem. Phys. 161, 114704 (2024)

https://doi.org/10.1063/5.0222815

Published: September 2024

View article titled, Ultrafast photoinduced charge carrier dynamics of L-cysteine and oleylamine stabilized CsPbBr3 perovskite quantum dots coupled with gold nanoparticles

Journal Articles

Theory of high-temperature superfluorescence in hybrid perovskite thin films

B. D. Fainberg, V. Al. Osipov

J. Chem. Phys. 161, 114705 (2024)

https://doi.org/10.1063/5.0226221

Published: September 2024

View article titled, Theory of high-temperature superfluorescence in hybrid perovskite thin films

Journal Articles

Designing a hollow MoSe₂/CuS nanospheres type-II heterojunction photocatalyst with superior UV–vis-NIR absorption for photocatalytic degradation of organic pollutants

Zhilong Zhang, Rong Wu, Jianyong Yue, YaLi Zhu, JiaLei Hui

J. Chem. Phys. 161, 104704 (2024)

https://doi.org/10.1063/5.0209430

Published: September 2024

View article titled, Designing a hollow MoSe2/CuS nanospheres type-II heterojunction photocatalyst with superior UV–vis-NIR absorption for photocatalytic degradation of organic pollutants

Journal Articles

Molecular dynamics simulation for phase transition of CsPbI₃ perovskite with the Buckingham potential

Chuan-Xin Cui, Jin-Wu Jiang

J. Chem. Phys. 161, 104501 (2024)

https://doi.org/10.1063/5.0221731

Published: September 2024

View article titled, Molecular dynamics simulation for phase transition of CsPbI3 perovskite with the Buckingham potential

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

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

Journal Articles

A contactless in situ EFISH method for measuring electrostatic potential profile of semiconductor/electrolyte junctions

Fengyi Zhao, Zihao Xu, Sa Suo, Lu Lin, Craig L. Hill, Djamaladdin G. Musaev, Tianquan Lian

J. Chem. Phys. 161, 094703 (2024)

https://doi.org/10.1063/5.0226128

Published: September 2024

View article titled, A contactless in situ EFISH method for measuring electrostatic potential profile of semiconductor/electrolyte junctions

Journal Articles

Derivative learning of tensorial quantities—Predicting finite temperature infrared spectra from first principles

Bernhard Schmiedmayer, Georg Kresse

J. Chem. Phys. 161, 084703 (2024)

https://doi.org/10.1063/5.0217243

Published: August 2024

View article titled, Derivative learning of tensorial quantities—Predicting finite temperature infrared spectra from first principles

Journal Articles

Molecular donor–acceptor linked systems as models for examining their interactions in excited states

Hiroshi Imahori, Midori Akiyama

J. Chem. Phys. 161, 080901 (2024)

https://doi.org/10.1063/5.0222310

Published: August 2024

View article titled, Molecular donor–acceptor linked systems as models for examining their interactions in excited states

Journal Articles

Exploring the potential of Sn–Ge based hybrid organic–inorganic perovskites: A density functional theory based computational screening study

Adem Tekin, Merve Kalpar, Emine Tekin

J. Chem. Phys. 161, 074703 (2024)

https://doi.org/10.1063/5.0220297

Published: August 2024

View article titled, Exploring the potential of Sn–Ge based hybrid organic–inorganic perovskites: A density functional theory based computational screening study

Journal Articles

PyCTRAMER: A Python package for charge transfer rate constant of condensed-phase systems from Marcus theory to Fermi’s golden rule

Zengkui Liu, Dominikus Brian, Xiang Sun

J. Chem. Phys. 161, 064101 (2024)

https://doi.org/10.1063/5.0224524

Published: August 2024

View article titled, PyCTRAMER: A Python package for charge transfer rate constant of condensed-phase systems from Marcus theory to Fermi’s golden rule

Journal Articles

A rotational/roto-translational constraint method for condensed matter

Jitai Yang, Ke Li, Jia Liu, Jia Nie, Hui Li

J. Chem. Phys. 161, 054101 (2024)

https://doi.org/10.1063/5.0216913

Published: August 2024

View article titled, A rotational/roto-translational constraint method for condensed matter

Journal Articles

Competition among recombination pathways in single FAPbBr₃ nanocrystals

Prajit Kumar Singha, Tamoghna Mukhopadhyay, Ejaj Tarif, Fariyad Ali, Anindya Datta

J. Chem. Phys. 161, 054704 (2024)

https://doi.org/10.1063/5.0205940

Published: August 2024

View article titled, Competition among recombination pathways in single FAPbBr3 nanocrystals

Journal Articles

Raman spectroscopy and photoluminescence study of PN junction p-graphene/n-GaAs

M. Souibgui, H. Ajlani, A. Cavanna, A. Madouri, M. Oueslati, A. Meftah

J. Chem. Phys. 161, 044701 (2024)

https://doi.org/10.1063/5.0211838

Published: July 2024

View article titled, Raman spectroscopy and photoluminescence study of PN junction p-graphene/n-GaAs

Journal Articles

Effective optimization of atomic decoration in giant and superstructurally ordered crystals with machine learning

Frank T. Cerasoli, Davide Donadio

J. Chem. Phys. 161, 044101 (2024)

https://doi.org/10.1063/5.0213132

Published: July 2024

View article titled, Effective optimization of atomic decoration in giant and superstructurally ordered crystals with machine learning

Journal Articles

Band alignment engineering of 2D/3D halide perovskite lateral heterostructures

Mengjia Feng, Lingkun Kong, Jinlian Chen, Huifang Ma, Chenyang Zha, Linghai Zhang

J. Chem. Phys. 161, 024703 (2024)

https://doi.org/10.1063/5.0214887

Published: July 2024

View article titled, Band alignment engineering of 2D/3D halide perovskite lateral heterostructures

Journal Articles

The origins of dual-peak emission and anomalous exciton decay in 2D Sn-based perovskites

Xinrui Wang, Yingqiang Wei, Zhiyuan Kuang, Xing Wang, Mian Dai, Xiuyong Li, Runqing Lu, Wang Liu, Jin Chang, Chao Ma, Wei Huang, Qiming Peng, Jianpu Wang

J. Chem. Phys. 161, 014303 (2024)

https://doi.org/10.1063/5.0200362

Published: July 2024

View article titled, The origins of dual-peak emission and anomalous exciton decay in 2D Sn-based perovskites

Journal Articles

Theoretical description of photoinduced electron transfer in donor–acceptor supramolecular complexes based on carbon buckybowls

Raquel Rubert-Albiol, Jesús Cerdá, Joaquín Calbo, Lorenzo Cupellini, Enrique Ortí, Juan Aragó

J. Chem. Phys. 161, 014304 (2024)

https://doi.org/10.1063/5.0215339

Published: July 2024

View article titled, Theoretical description of photoinduced electron transfer in donor–acceptor supramolecular complexes based on carbon buckybowls

Journal Articles

Unraveling the cation dependent carrier cooling and transient mobility in lead-free A₃Sb₂I₉ perovskites

Ayushi Shukla, Gurpreet Kaur, K. Justice Babu, Himanshu Bhatt, Hirendra N. Ghosh

J. Chem. Phys. 160, 244706 (2024)

https://doi.org/10.1063/5.0208324

Published: June 2024

View article titled, Unraveling the cation dependent carrier cooling and transient mobility in lead-free A3Sb2I9 perovskites

Journal Articles

Interplay between photoinduced charge and energy transfer in manganese doped perovskite quantum dots

Aradhana Panigrahi, Leepsa Mishra, Priyanka Dubey, Soumi Dutta, Sankalan Mondal, Manas Kumar Sarangi

J. Chem. Phys. 160, 244702 (2024)

https://doi.org/10.1063/5.0205610

Published: June 2024

View article titled, Interplay between photoinduced charge and energy transfer in manganese doped perovskite quantum dots

Journal Articles

Chiral perovskite-CdSe/ZnS QDs composites with high circularly polarized luminescence performance achieved through additive-solvent engineering

Hongmei Zhu, Qingqian Wang, Wei Chen, Kun Sun, Huaying Zhong, Taikang Ye, Zhaojin Wang, Wenda Zhang, Peter Müller-Buschbaum, Xiao Wei Sun, Dan Wu, Kai Wang

J. Chem. Phys. 160, 234703 (2024)

https://doi.org/10.1063/5.0200692

Published: June 2024

View article titled, Chiral perovskite-CdSe/ZnS QDs composites with high circularly polarized luminescence performance achieved through additive-solvent engineering

NARROW

Topics

Ultrafast photoinduced charge carrier dynamics of L-cysteine and oleylamine stabilized CsPbBr₃ perovskite quantum dots coupled with gold nanoparticles

Theory of high-temperature superfluorescence in hybrid perovskite thin films

Designing a hollow MoSe₂/CuS nanospheres type-II heterojunction photocatalyst with superior UV–vis-NIR absorption for photocatalytic degradation of organic pollutants

Molecular dynamics simulation for phase transition of CsPbI₃ perovskite with the Buckingham potential

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

A contactless in situ EFISH method for measuring electrostatic potential profile of semiconductor/electrolyte junctions

Derivative learning of tensorial quantities—Predicting finite temperature infrared spectra from first principles

Molecular donor–acceptor linked systems as models for examining their interactions in excited states

Exploring the potential of Sn–Ge based hybrid organic–inorganic perovskites: A density functional theory based computational screening study

PyCTRAMER: A Python package for charge transfer rate constant of condensed-phase systems from Marcus theory to Fermi’s golden rule

A rotational/roto-translational constraint method for condensed matter

Competition among recombination pathways in single FAPbBr₃ nanocrystals

Raman spectroscopy and photoluminescence study of PN junction p-graphene/n-GaAs

Effective optimization of atomic decoration in giant and superstructurally ordered crystals with machine learning

Band alignment engineering of 2D/3D halide perovskite lateral heterostructures

The origins of dual-peak emission and anomalous exciton decay in 2D Sn-based perovskites

Theoretical description of photoinduced electron transfer in donor–acceptor supramolecular complexes based on carbon buckybowls

Unraveling the cation dependent carrier cooling and transient mobility in lead-free A₃Sb₂I₉ perovskites

Interplay between photoinduced charge and energy transfer in manganese doped perovskite quantum dots

Chiral perovskite-CdSe/ZnS QDs composites with high circularly polarized luminescence performance achieved through additive-solvent engineering

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