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Journal Articles

First-principles investigation of oxidized Si- and Ge-terminated diamond (100) surfaces

H. Gomez, Jr., J. Cruz, C. Milne, T. Debnath, A. G. Birdwell, E. J. Garratt, B. B. Pate, S. Rudin, D. A. Ruzmetov, J. D. Weil, P. B. Shah, T. G. Ivanov, R. K. Lake, M. N. Groves, M. R. Neupane
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 064702 (2024)
https://doi.org/10.1063/5.0203185
Published: August 2024
View article titled, First-principles investigation of oxidized Si- and Ge-terminated diamond (100) surfaces
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Journal Articles

Quantifying carrier density in monolayer MoS2 by optical spectroscopy

Editor’s Pick
Alexis R. Myers, Dana B. Sulas-Kern, Rao Fei, Debjit Ghoshal, M. Alejandra Hermosilla-Palacios, Jeffrey L. Blackburn
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 044706 (2024)
https://doi.org/10.1063/5.0213720
Published: July 2024
View article titled, Quantifying carrier density in monolayer MoS<sub>2</sub> by optical spectroscopy
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Journal Articles

Novel S–N/WO3: Optimization of photocatalytic performance of WO3 by simultaneous existence of S and N in WO3 against MB dye

Ayesha Younas, Rana Mustansar Munir, Hassan Imam Rizvi, Tahir Iqbal, Sumera Afsheen, K. N. Riaz, Asad Syed, Abdallah M. Elgorban, Ling Shing Wong
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 244201 (2024)
https://doi.org/10.1063/5.0213551
Published: June 2024
View article titled, Novel S–N/WO<sub>3</sub>: Optimization of photocatalytic performance of WO<sub>3</sub> by simultaneous existence of S and N in WO<sub>3</sub> against MB dye
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Journal Articles

A way to identify whether a DFT gap is from right reasons or error cancellations: The case of copper chalcogenides

Jiale Shen, Haitao Liu, Yuanchang Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 244704 (2024)
https://doi.org/10.1063/5.0196706
Published: June 2024
View article titled, A way to identify whether a DFT gap is from right reasons or error cancellations: The case of copper chalcogenides
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Journal Articles

The “energy gap law” for mid-infrared nanocrystals

Editor’s Pick
Ananth Kamath, Philippe Guyot-Sionnest
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 200901 (2024)
https://doi.org/10.1063/5.0206018
Published: May 2024
View article titled, The “energy gap law” for mid-infrared nanocrystals
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Journal Articles

First-principles design of heavy-atom-free singlet oxygen photosensitizers for photodynamic therapy

Arun K. Pal, Ayan Datta
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 164720 (2024)
https://doi.org/10.1063/5.0196557
Published: April 2024
View article titled, <em>First-principles</em> design of heavy-atom-free singlet oxygen photosensitizers for photodynamic therapy
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Includes: Supplementary data
Journal Articles

Thickness-dependent electronic relaxation dynamics in solution-phase redox-exfoliated MoS2 heterostructures

Editor’s Pick
William R. Jeffries, Ali M. Jawaid, Richard A. Vaia, Kenneth L. Knappenberger, Jr.
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 144707 (2024)
https://doi.org/10.1063/5.0200398
Published: April 2024
View article titled, Thickness-dependent electronic relaxation dynamics in solution-phase redox-exfoliated MoS<sub>2</sub> heterostructures
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Includes: Supplementary data
Journal Articles

Electronic and spin states at edges of finite p-orbital helical atomic chain

Takemitsu Kato, Yasuhiro Utsumi, Ora Entin-Wohlman, Amnon Aharony
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 244101 (2023)
https://doi.org/10.1063/5.0160051
Published: December 2023
View article titled, Electronic and spin states at edges of finite <em>p</em>-orbital helical atomic chain
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Journal Articles

Temperature dependent charge carrier dynamics in 2D ternary Cu2MoS4 nanoflakes: An effect of electron-phonon coupling

Tanmay Goswami, Dharmendra Kumar Yadav, Himanshu Bhatt, Gurpreet Kaur, Hirendra N. Ghosh
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 174705 (2023)
https://doi.org/10.1063/5.0165985
Published: November 2023
View article titled, Temperature dependent charge carrier dynamics in 2D ternary Cu<sub>2</sub>MoS<sub>4</sub> nanoflakes: An effect of electron-phonon coupling
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Includes: Supplementary data
Journal Articles

Stark control of electrons across the molecule–semiconductor interface

Antonio J. Garzón-Ramírez, Ignacio Franco
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 044704 (2023)
https://doi.org/10.1063/5.0154862
Published: July 2023
View article titled, Stark control of electrons across the molecule–semiconductor interface
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Journal Articles

Development of Cu–In–Ga–S quantum dots with a narrow emission peak for red electroluminescence

Chang Jiang, Makoto Tozawa, Kazutaka Akiyoshi, Tatsuya Kameyama, Takahisa Yamamoto, Genichi Motomura, Yoshihide Fujisaki, Taro Uematsu, Susumu Kuwabata, Tsukasa Torimoto
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 164708 (2023)
https://doi.org/10.1063/5.0144271
Published: April 2023
View article titled, Development of Cu–In–Ga–S quantum dots with a narrow emission peak for red electroluminescence
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Includes: Supplementary data
Journal Articles

On the self-consistency of DFT-1/2

Hanli Cui, Shengxin Yang, Kan-Hao Xue, Jinhai Huang, Xiangshui Miao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 094103 (2023)
https://doi.org/10.1063/5.0137534
Published: March 2023
View article titled, On the self-consistency of DFT-1/2
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Journal Articles

Ferroelectric water chains in carbon nanotubes: Creation and manipulation of ordered quantum phases

Tobias Serwatka, Pierre-Nicholas Roy
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 234301 (2022)
https://doi.org/10.1063/5.0131149
Published: December 2022
View article titled, Ferroelectric water chains in carbon nanotubes: Creation and manipulation of ordered quantum phases
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Journal Articles

Disorder of excitons and trions in monolayer MoSe2

Jue Wang, Christina Manolatou, Yusong Bai, James Hone, Farhan Rana, X.-Y. Zhu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 211101 (2022)
https://doi.org/10.1063/5.0108001
Published: December 2022
View article titled, Disorder of excitons and trions in monolayer MoSe<sub>2</sub>
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Includes: Supplementary data
Journal Articles

Importance-sampling FCIQMC: Solving weak sign-problem systems

Niklas Liebermann, Khaldoon Ghanem, Ali Alavi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 124111 (2022)
https://doi.org/10.1063/5.0107317
Published: September 2022
View article titled, Importance-sampling FCIQMC: Solving weak sign-problem systems
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Journal Articles

Hardness of molecules and bandgap of solids from a generalized gradient approximation exchange energy functional

Javier Carmona-Espíndola, Anaid Flores, José L. Gázquez, Alberto Vela, S. B. Trickey
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 114109 (2022)
https://doi.org/10.1063/5.0096678
Published: September 2022
View article titled, Hardness of molecules and bandgap of solids from a generalized gradient approximation exchange energy functional
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Includes: Supplementary data
Journal Articles

Solid-state performance of a meta-GGA screened hybrid density functional constructed from Pauli kinetic enhancement factor dependent semilocal exchange hole

Subrata Jana, Lucian A. Constantin, Szymon Śmiga, Prasanjit Samal
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 024102 (2022)
https://doi.org/10.1063/5.0096674
Published: July 2022
View article titled, Solid-state performance of a meta-GGA screened hybrid density functional constructed from Pauli kinetic enhancement factor dependent semilocal exchange hole
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Includes: Supplementary data
Journal Articles

Universality of the Förster’s model for resonant exciton transfer in ensembles of nanocrystals

G. M. Maksimova, V. A. Burdov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 164301 (2022)
https://doi.org/10.1063/5.0085355
Published: April 2022
View article titled, Universality of the Förster’s model for resonant exciton transfer in ensembles of nanocrystals
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Journal Articles

Charge carrier nonadiabatic dynamics in non-metal doped graphitic carbon nitride

Sraddha Agrawal, Andrey S. Vasenko, Dhara J. Trivedi, Oleg V. Prezhdo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 094702 (2022)
https://doi.org/10.1063/5.0079085
Published: March 2022
View article titled, Charge carrier nonadiabatic dynamics in non-metal doped graphitic carbon nitride
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Includes: Supplementary data
Journal Articles

Quasiparticle electronic structure of phthalocyanine:TMD interfaces from first-principles GW

Olugbenga Adeniran, Zhen-Fei Liu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 214702 (2021)
https://doi.org/10.1063/5.0072995
Published: December 2021
View article titled, Quasiparticle electronic structure of phthalocyanine:TMD interfaces from first-principles <em>GW</em>
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