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Journal Articles

Mapping the dynamics of energy relaxation in exciton–polaritons using ultrafast two-dimensional electronic spectroscopy

Shaina Dhamija, Minjung Son

Chem. Phys. Rev. 5, 041309 (2024)

https://doi.org/10.1063/5.0242352

Published: December 2024

View article titled, Mapping the dynamics of energy relaxation in exciton–polaritons using ultrafast two-dimensional electronic spectroscopy

Journal Articles

Chiral metal-containing semiconductor nanocrystals: Construction, optical activity, and application

Yi Chen, Junzi Li, Xin Qiu, Qin Zhang, Peizhao Liu, Jiaji Cheng, Tingchao He

Chem. Phys. Rev. 5, 041308 (2024)

https://doi.org/10.1063/5.0221573

Published: December 2024

View article titled, Chiral metal-containing semiconductor nanocrystals: Construction, optical activity, and application

Journal Articles

Sparse Gaussian process based machine learning first principles potentials for materials simulations: Application to batteries, solar cells, catalysts, and macromolecular systems

Soohaeng Yoo Willow, Amir Hajibabaei, Miran Ha, David ChangMo Yang, Chang Woo Myung, Seung Kyu Min, Geunsik Lee, Kwang S. Kim

Chem. Phys. Rev. 5, 041307 (2024)

https://doi.org/10.1063/5.0231265

Published: November 2024

View article titled, Sparse Gaussian process based machine learning first principles potentials for materials simulations: Application to batteries, solar cells, catalysts, and macromolecular systems

Journal Articles

Catalyst development for electrochemical hydrogenation of biomass-derived platform molecules

Kaidi Zhang, Yiwei Sun, Ziyao Chen, Mengyang Dong, Huaiqin Fu, Yiming Xu, Yu Zou, Mengqing Hu, Bo Fu, Xinyu Wang, Waseem Ahmad, Liang Wang, Lei Zhang, Ming Zhou, Yun Wang, Huajie Yin, Porun Liu, Huijun Zhao

Chem. Phys. Rev. 5, 041306 (2024)

https://doi.org/10.1063/5.0205930

Published: November 2024

View article titled, Catalyst development for electrochemical hydrogenation of biomass-derived platform molecules

Journal Articles

Supramolecular synthons, tectons, and crystal structures of noncovalent organic frameworks

Ichiro Hisaki, Takuto Fujii, Ryusei Oketani

Chem. Phys. Rev. 5, 041304 (2024)

https://doi.org/10.1063/5.0238032

Published: November 2024

View article titled, Supramolecular synthons, tectons, and crystal structures of noncovalent organic frameworks

Journal Articles

Electronically excited states in cylindrical molecular aggregates: Exciton delocalization, dynamics, and optical response

T. L. C. Jansen, L. M. Günther, J. Knoester, J. Köhler

Chem. Phys. Rev. 5, 041305 (2024)

https://doi.org/10.1063/5.0225327

Published: November 2024

View article titled, Electronically excited states in cylindrical molecular aggregates: Exciton delocalization, dynamics, and optical response

Journal Articles

Metal–metal oxide hybrid catalysts for electrocatalytic CO₂ reduction reaction

Zuohuan Chen, Yifan Ye, Kun Jiang

Chem. Phys. Rev. 5, 041302 (2024)

https://doi.org/10.1063/5.0223542

Published: November 2024

View article titled, Metal–metal oxide hybrid catalysts for electrocatalytic CO2 reduction reaction

Journal Articles

Reaction dynamics of the nonvalence bound states of the anions

Do Hyung Kang, Sang Kyu Kim

Chem. Phys. Rev. 5, 041301 (2024)

https://doi.org/10.1063/5.0220345

Published: October 2024

View article titled, Reaction dynamics of the nonvalence bound states of the anions

Journal Articles

Small tensor product distributed active space (STP-DAS) framework for relativistic and non-relativistic multiconfiguration calculations: Scaling from 10⁹ on a laptop to 10¹² determinants on a supercomputer

Hang Hu, Shiv Upadhyay, Lixin Lu, Andrew J. Jenkins, Tianyuan Zhang, Agam Shayit, Stefan Knecht, Xiaosong Li

Chem. Phys. Rev. 5, 041404 (2024)

https://doi.org/10.1063/5.0227122

Published: October 2024

View article titled, Small tensor product distributed active space (STP-DAS) framework for relativistic and non-relativistic multiconfiguration calculations: Scaling from 109 on a laptop to 1012 determinants on a supercomputer

Journal Articles

Artificial-intelligence-driven shot reduction in quantum measurement

Senwei Liang, Linghua Zhu, Xiaolin Liu, Chao Yang, Xiaosong Li

Chem. Phys. Rev. 5, 041403 (2024)

https://doi.org/10.1063/5.0219663

Published: October 2024

View article titled, Artificial-intelligence-driven shot reduction in quantum measurement

Journal Articles

Elemental diffusion coefficient prediction in conventional alloys using machine learning

Arjun S. Kulathuvayal, Yi Rao, Yanqing Su

Chem. Phys. Rev. 5, 041402 (2024)

https://doi.org/10.1063/5.0222001

Published: October 2024

View article titled, Elemental diffusion coefficient prediction in conventional alloys using machine learning

Journal Articles

Constrained nuclear-electronic orbital QM/MM approach for simulating complex systems with quantum nuclear delocalization effects incorporated

Xianyuan Zhao, Zehua Chen, Yang Yang

Chem. Phys. Rev. 5, 041401 (2024)

https://doi.org/10.1063/5.0226271

Published: October 2024

View article titled, Constrained nuclear-electronic orbital QM/MM approach for simulating complex systems with quantum nuclear delocalization effects incorporated

Journal Articles

A critical overview of rate models for the determination of the rate constants associated with thermally activated delayed fluorescence

S. Diesing, I. D. W. Samuel, E. Zysman-Colman

Chem. Phys. Rev. 5, 031312 (2024)

https://doi.org/10.1063/5.0216749

Published: September 2024

View article titled, A critical overview of rate models for the determination of the rate constants associated with thermally activated delayed fluorescence

Journal Articles

Strategies for rational design and applications of transition metal clusters

Swayam Prabha Misra, Alok Ranjan, Raghav Shrimali, Parag A. Deshpande

Chem. Phys. Rev. 5, 031309 (2024)

https://doi.org/10.1063/5.0204606

Published: September 2024

View article titled, Strategies for rational design and applications of transition metal clusters

Journal Articles

Bragg coherent diffractive imaging for defects analysis: Principles, applications, and challenges

Yifei Sun, Andrej Singer

Chem. Phys. Rev. 5, 031310 (2024)

https://doi.org/10.1063/5.0219030

Published: September 2024

View article titled, Bragg coherent diffractive imaging for defects analysis: Principles, applications, and challenges

Journal Articles

MXenes: Structure, properties, and photothermal applications

Zhiyi Wu, Zimu Li, Jiahui Shen, Kai Feng, Chunpeng Wu, Yu Ji, Manzar Sohail, Xingda An, Chaoran Li, Le He

Chem. Phys. Rev. 5, 031308 (2024)

https://doi.org/10.1063/5.0221338

Published: September 2024

View article titled, MXenes: Structure, properties, and photothermal applications

Journal Articles

Progress in multicomponent thermodiffusion studies in connection with the DCMIX space experiments

V. Shevtsova, W. Köhler, M. M. Bou-Ali, A. Mialdun

Chem. Phys. Rev. 5, 031307 (2024)

https://doi.org/10.1063/5.0218425

Published: September 2024

View article titled, Progress in multicomponent thermodiffusion studies in connection with the DCMIX space experiments

Journal Articles

Conversion mechanism of the atomically precise group IB metal nanoclusters by theoretical calculations

Ying Lv, Wan Nie, Haizhu Yu, Manzhou Zhu

Chem. Phys. Rev. 5, 031306 (2024)

https://doi.org/10.1063/5.0216043

Published: August 2024

View article titled, Conversion mechanism of the atomically precise group IB metal nanoclusters by theoretical calculations

Journal Articles

Considerations for ultrafast photomagnetism in manganese(III)-based single-molecule magnets

K. Barlow, J. O. Johansson

Chem. Phys. Rev. 5, 031305 (2024)

https://doi.org/10.1063/5.0218344

Published: August 2024

View article titled, Considerations for ultrafast photomagnetism in manganese(III)-based single-molecule magnets

Journal Articles

Perfluoroaryl⋯aryl interaction: The most important subset of π -hole⋯ π bonding

Weizhou Wang, Wen Xin Wu, Yu Zhang, Wei Jun Jin

Chem. Phys. Rev. 5, 031303 (2024)

https://doi.org/10.1063/5.0205540

Published: July 2024

View article titled, Perfluoroaryl⋯aryl interaction: The most important subset of π -hole⋯ π bonding

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Topics

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Mapping the dynamics of energy relaxation in exciton–polaritons using ultrafast two-dimensional electronic spectroscopy

Chiral metal-containing semiconductor nanocrystals: Construction, optical activity, and application

Sparse Gaussian process based machine learning first principles potentials for materials simulations: Application to batteries, solar cells, catalysts, and macromolecular systems

Catalyst development for electrochemical hydrogenation of biomass-derived platform molecules

Supramolecular synthons, tectons, and crystal structures of noncovalent organic frameworks

Electronically excited states in cylindrical molecular aggregates: Exciton delocalization, dynamics, and optical response

Metal–metal oxide hybrid catalysts for electrocatalytic CO₂ reduction reaction

Reaction dynamics of the nonvalence bound states of the anions

Small tensor product distributed active space (STP-DAS) framework for relativistic and non-relativistic multiconfiguration calculations: Scaling from 10⁹ on a laptop to 10¹² determinants on a supercomputer

Artificial-intelligence-driven shot reduction in quantum measurement

Elemental diffusion coefficient prediction in conventional alloys using machine learning

Constrained nuclear-electronic orbital QM/MM approach for simulating complex systems with quantum nuclear delocalization effects incorporated

A critical overview of rate models for the determination of the rate constants associated with thermally activated delayed fluorescence

Strategies for rational design and applications of transition metal clusters

Bragg coherent diffractive imaging for defects analysis: Principles, applications, and challenges

MXenes: Structure, properties, and photothermal applications

Progress in multicomponent thermodiffusion studies in connection with the DCMIX space experiments

Conversion mechanism of the atomically precise group IB metal nanoclusters by theoretical calculations

Considerations for ultrafast photomagnetism in manganese(III)-based single-molecule magnets

Perfluoroaryl⋯aryl interaction: The most important subset of π -hole⋯ π bonding

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