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Journal Articles

Silicon quantum dot-molecule hybrid systems and their applications

Kefu Wang, Ming Lee Tang

J. Chem. Phys. 162, 140901 (2025)

https://doi.org/10.1063/5.0249392

Published: April 2025

View articletitled, Silicon quantum dot-molecule hybrid systems and their applications

Journal Articles

Toward improved descriptors by refining the complex reaction network in electrocatalysis

Han Lu, Huan Li, Jun Long, Hao Li, Jianping Xiao

J. Chem. Phys. 162, 130901 (2025)

https://doi.org/10.1063/5.0255158

Published: April 2025

View articletitled, Toward improved descriptors by refining the complex reaction network in electrocatalysis

Journal Articles

Optical-cavity manipulation strategies of singlet fission systems mediated by conical intersections: Insights from fully quantum simulations

Kewei Sun, Maxim F. Gelin, Kaijun Shen, Yang Zhao

J. Chem. Phys. 162, 130902 (2025)

https://doi.org/10.1063/5.0254436

Published: April 2025

View articletitled, Optical-cavity manipulation strategies of singlet fission systems mediated by conical intersections: Insights from fully quantum simulations

Journal Articles

On the spectral shape of the structural relaxation in supercooled liquids

Till Böhmer, Florian Pabst, Jan Philipp Gabriel, Rolf Zeißler, Thomas Blochowicz

J. Chem. Phys. 162, 120902 (2025)

https://doi.org/10.1063/5.0254534

Published: March 2025

View articletitled, On the spectral shape of the structural relaxation in supercooled liquids

Journal Articles

Simulating many-body open quantum systems by harnessing the power of artificial intelligence and quantum computing

Lyuzhou Ye, Yao Wang, Xiao Zheng

J. Chem. Phys. 162, 120901 (2025)

https://doi.org/10.1063/5.0242648

Published: March 2025

View articletitled, Simulating many-body open quantum systems by harnessing the power of artificial intelligence and quantum computing

Journal Articles

How the choice of exchange–correlation functional affects DFT-based simulations of the hydrated electron

William R. Borrelli, Xiaoyan Liu, Benjamin J. Schwartz

J. Chem. Phys. 162, 110901 (2025)

https://doi.org/10.1063/5.0253369

Published: March 2025

View articletitled, How the choice of exchange–correlation functional affects DFT-based simulations of the hydrated electron

Journal Articles

Enhancing reaction efficiency in photochemical organic synthesis by controlling the dynamic effects of excitons

Harunobu Mitsunuma, Ryosuke Matsubara

J. Chem. Phys. 162, 100902 (2025)

https://doi.org/10.1063/5.0240938

Published: March 2025

View articletitled, Enhancing reaction efficiency in photochemical organic synthesis by controlling the dynamic effects of excitons

Journal Articles

Action-based two-dimensional infrared spectroscopy on the horizon

Qing Xie, Xiaoji G. Xu

J. Chem. Phys. 162, 100901 (2025)

https://doi.org/10.1063/5.0244011

Published: March 2025

View articletitled, Action-based two-dimensional infrared spectroscopy on the horizon

Journal Articles

Perspective: Time irreversibility in systems observed at coarse resolution

Cai Dieball, Aljaž Godec

J. Chem. Phys. 162, 090901 (2025)

https://doi.org/10.1063/5.0251089

Published: March 2025

View articletitled, Perspective: Time irreversibility in systems observed at coarse resolution

Journal Articles

Density fluctuations, solvation thermodynamics, and coexistence curves in grand canonical molecular dynamics simulations

Mauricio Sevilla, Luis A. Baptista, Kurt Kremer, Robinson Cortes-Huerto

J. Chem. Phys. 162, 080901 (2025)

https://doi.org/10.1063/5.0243895

Published: February 2025

View articletitled, Density fluctuations, solvation thermodynamics, and coexistence curves in grand canonical molecular dynamics simulations

Journal Articles

Photoionization-induced charge separation for efficient solar energy conversion

Ryuzi Katoh

J. Chem. Phys. 162, 050901 (2025)

https://doi.org/10.1063/5.0233043

Published: February 2025

View articletitled, Photoionization-induced charge separation for efficient solar energy conversion

Journal Articles

The evolution of the Amber additive protein force field: History, current status, and future

Xianwei Wang, Danyang Xiong, Yueqing Zhang, Jihang Zhai, Yu-Cheng Gu, Xiao He

J. Chem. Phys. 162, 030901 (2025)

https://doi.org/10.1063/5.0227517

Published: January 2025

View articletitled, The evolution of the Amber additive protein force field: History, current status, and future

Journal Articles

Beyond the Debye–Hückel limit: Toward a general theory for concentrated electrolytes

Mohammadhasan Dinpajooh, Nadia N. Intan, Timothy T. Duignan, Elisa Biasin, John L. Fulton, Shawn M. Kathmann, Gregory K. Schenter, Christopher J. Mundy

J. Chem. Phys. 161, 230901 (2024)

https://doi.org/10.1063/5.0238708

Published: December 2024

View articletitled, Beyond the Debye–Hückel limit: Toward a general theory for concentrated electrolytes

Journal Articles

Dielectric properties of nanoconfined water

Sayantan Mondal, Biman Bagchi

J. Chem. Phys. 161, 220901 (2024)

https://doi.org/10.1063/5.0234293

Published: December 2024

View articletitled, Dielectric properties of nanoconfined water

Journal Articles

Hiding in plain sight: The prevalence and impact of trions and Fermi polarons in transient absorption spectroscopy experiments of 2D semiconductors

Rachelle Austin, Tom Sayer, Yusef Farah, Andrés Montoya-Castillo, Amber T. Krummel, Justin B. Sambur

J. Chem. Phys. 161, 190901 (2024)

https://doi.org/10.1063/5.0221956

Published: November 2024

View articletitled, Hiding in plain sight: The prevalence and impact of trions and Fermi polarons in transient absorption spectroscopy experiments of 2D semiconductors

Journal Articles

Theoretically grounded approaches to account for polarization effects in fixed-charge force fields

Miguel Jorge

J. Chem. Phys. 161, 180901 (2024)

https://doi.org/10.1063/5.0236899

Published: November 2024

View articletitled, Theoretically grounded approaches to account for polarization effects in fixed-charge force fields

Journal Articles

Probing photochemical dynamics using electronic vs vibrational sum-frequency spectroscopy: The case of the hydrated electron at the water/air interface

Faith G. Pritchard, Caleb J. C. Jordan, Jan R. R. Verlet

J. Chem. Phys. 161, 170901 (2024)

https://doi.org/10.1063/5.0235875

Published: November 2024

View articletitled, Probing photochemical dynamics using electronic vs vibrational sum-frequency spectroscopy: The case of the hydrated electron at the water/air interface

Journal Articles

Electronic structure simulations in the cloud computing environment

J. Chem. Phys. 161, 150902 (2024)

https://doi.org/10.1063/5.0226437

Published: October 2024

View articletitled, Electronic structure simulations in the cloud computing environment

Journal Articles

Geometrical perspective on spin–lattice density-functional theory

Markus Penz, Robert van Leeuwen

J. Chem. Phys. 161, 150901 (2024)

https://doi.org/10.1063/5.0230494

Published: October 2024

View articletitled, Geometrical perspective on spin–lattice density-functional theory

Journal Articles

Polarization-dependent photoemission electron microscopy for domain imaging of inorganic and molecular materials

Atreyie Ghosh, Joseph L. Spellberg, Sarah B. King

J. Chem. Phys. 161, 110901 (2024)

https://doi.org/10.1063/5.0225765

Published: September 2024

View articletitled, Polarization-dependent photoemission electron microscopy for domain imaging of inorganic and molecular materials

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Silicon quantum dot-molecule hybrid systems and their applications

Toward improved descriptors by refining the complex reaction network in electrocatalysis

Optical-cavity manipulation strategies of singlet fission systems mediated by conical intersections: Insights from fully quantum simulations

On the spectral shape of the structural relaxation in supercooled liquids

Simulating many-body open quantum systems by harnessing the power of artificial intelligence and quantum computing

How the choice of exchange–correlation functional affects DFT-based simulations of the hydrated electron

Enhancing reaction efficiency in photochemical organic synthesis by controlling the dynamic effects of excitons

Action-based two-dimensional infrared spectroscopy on the horizon

Perspective: Time irreversibility in systems observed at coarse resolution

Density fluctuations, solvation thermodynamics, and coexistence curves in grand canonical molecular dynamics simulations

Photoionization-induced charge separation for efficient solar energy conversion

The evolution of the Amber additive protein force field: History, current status, and future

Beyond the Debye–Hückel limit: Toward a general theory for concentrated electrolytes

Dielectric properties of nanoconfined water

Hiding in plain sight: The prevalence and impact of trions and Fermi polarons in transient absorption spectroscopy experiments of 2D semiconductors

Theoretically grounded approaches to account for polarization effects in fixed-charge force fields

Probing photochemical dynamics using electronic vs vibrational sum-frequency spectroscopy: The case of the hydrated electron at the water/air interface

Electronic structure simulations in the cloud computing environment

Geometrical perspective on spin–lattice density-functional theory

Polarization-dependent photoemission electron microscopy for domain imaging of inorganic and molecular materials

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