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Journal Articles

What keeps nanopores boiling

Alberto Giacomello
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 110902 (2023)
https://doi.org/10.1063/5.0167530
Published: September 2023
View article titled, What keeps nanopores boiling
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Journal Articles

Synergy of semiempirical models and machine learning in computational chemistry

Nikita Fedik, Benjamin Nebgen, Nicholas Lubbers, Kipton Barros, Maksim Kulichenko, Ying Wai Li, Roman Zubatyuk, Richard Messerly, Olexandr Isayev, Sergei Tretiak
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 110901 (2023)
https://doi.org/10.1063/5.0151833
Published: September 2023
View article titled, Synergy of semiempirical models and machine learning in computational chemistry
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Journal Articles

Construct exchange-correlation functional via machine learning

Jiang Wu, Sai-Mang Pun, Xiao Zheng, GuanHua Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 090901 (2023)
https://doi.org/10.1063/5.0150587
Published: September 2023
View article titled, Construct exchange-correlation functional via machine learning
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Journal Articles

Using electron energy-loss spectroscopy to measure nanoscale electronic and vibrational dynamics in a TEM

Ye-Jin Kim, Levi D. Palmer, Wonseok Lee, Nicholas J. Heller, Scott K. Cushing
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 050901 (2023)
https://doi.org/10.1063/5.0147356
Published: August 2023
View article titled, Using electron energy-loss spectroscopy to measure nanoscale electronic and vibrational dynamics in a TEM
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Journal Articles

Non-local dielectric effects in nanoscience

Archana Raja, Louis E. Brus
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 020901 (2023)
https://doi.org/10.1063/5.0150293
Published: July 2023
View article titled, Non-local dielectric effects in nanoscience
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Journal Articles

Swinging between shine and shadow: Theoretical advances on thermally activated vibropolaritonic chemistry

J. A. Campos-Gonzalez-Angulo, Y. R. Poh, M. Du, J. Yuen-Zhou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 230901 (2023)
https://doi.org/10.1063/5.0143253
Published: June 2023
View article titled, Swinging between shine and shadow: Theoretical advances on thermally activated vibropolaritonic chemistry
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Journal Articles

Accurate calculation of tunneling splittings in water clusters using path-integral based methods

Yu-Cheng Zhu, Shuo Yang, Jia-Xi Zeng, Wei Fang, Ling Jiang, Dong H. Zhang, Xin-Zheng Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 220901 (2023)
https://doi.org/10.1063/5.0146562
Published: June 2023
View article titled, Accurate calculation of tunneling splittings in water clusters using path-integral based methods
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Journal Articles

Nanofluidics at the crossroads

Paul Robin, Lydéric Bocquet
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 160901 (2023)
https://doi.org/10.1063/5.0143222
Published: April 2023
View article titled, Nanofluidics at the crossroads
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Journal Articles

On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond

James Shee, John L. Weber, David R. Reichman, Richard A. Friesner, Shiwei Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 140901 (2023)
https://doi.org/10.1063/5.0134009
Published: April 2023
View article titled, On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond
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Journal Articles

The electron–phonon renormalization in the electronic structure calculation: Fundamentals, current status, and challenges

Honghui Shang, Jinlong Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 130901 (2023)
https://doi.org/10.1063/5.0140724
Published: April 2023
View article titled, The electron–phonon renormalization in the electronic structure calculation: Fundamentals, current status, and challenges
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Journal Articles

Organic photovoltaics: The current challenges

William Lowrie, Robert J. E. Westbrook, Junjun Guo, Hristo Ivov Gonev, Jose Marin-Beloqui, Tracey M. Clarke
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 110901 (2023)
https://doi.org/10.1063/5.0139457
Published: March 2023
View article titled, Organic photovoltaics: The current challenges
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Journal Articles

The hierarchy of Davydov’s Ansätze: From guesswork to numerically “exact” many-body wave functions

Yang Zhao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 080901 (2023)
https://doi.org/10.1063/5.0140002
Published: February 2023
View article titled, The hierarchy of Davydov’s Ansätze: From guesswork to numerically “exact” many-body wave functions
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Journal Articles

Optical properties of plasmonic tunneling junctions

Yuankai Tang, Hayk Harutyunyan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 060901 (2023)
https://doi.org/10.1063/5.0128822
Published: February 2023
View article titled, Optical properties of plasmonic tunneling junctions
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Journal Articles

A perspective on the microscopic pressure (stress) tensor: History, current understanding, and future challenges

Kaihang Shi, Edward R. Smith, Erik E. Santiso, Keith E. Gubbins
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 040901 (2023)
https://doi.org/10.1063/5.0132487
Published: January 2023
View article titled, A perspective on the microscopic pressure (stress) tensor: History, current understanding, and future challenges
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Journal Articles

Phase diagrams—Why they matter and how to predict them

Pin Yu Chew, Aleks Reinhardt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 030902 (2023)
https://doi.org/10.1063/5.0131028
Published: January 2023
View article titled, Phase diagrams—Why they matter and how to predict them
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Journal Articles

2D-IR spectroscopy of proteins in H2O—A Perspective

Samantha H. Rutherford, Matthew J. Baker, Neil T. Hunt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 030901 (2023)
https://doi.org/10.1063/5.0129480
Published: January 2023
View article titled, 2D-IR spectroscopy of proteins in H<sub>2</sub>O—A Perspective
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Journal Articles

Seebeck, Peltier, and Soret effects: On different formalisms for transport equations in thermogalvanic cells

Signe Kjelstrup, Kim R. Kristiansen, Astrid F. Gunnarshaug, Dick Bedeaux
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 020901 (2023)
https://doi.org/10.1063/5.0131731
Published: January 2023
View article titled, Seebeck, Peltier, and Soret effects: On different formalisms for transport equations in thermogalvanic cells
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Journal Articles

Time-resolved spectroscopic mapping of vibrational energy flow in proteins: Understanding thermal diffusion at the nanoscale

Yasuhisa Mizutani, Misao Mizuno
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 240901 (2022)
https://doi.org/10.1063/5.0116734
Published: December 2022
View article titled, Time-resolved spectroscopic mapping of vibrational energy flow in proteins: Understanding thermal diffusion at the nanoscale
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Journal Articles

Electrokinetic, electrochemical, and electrostatic surface potentials of the pristine water liquid–vapor interface

Maximilian R. Becker, Philip Loche, Roland R. Netz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 240902 (2022)
https://doi.org/10.1063/5.0127869
Published: December 2022
View article titled, Electrokinetic, electrochemical, and electrostatic surface potentials of the pristine water liquid–vapor interface
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Includes: Supplementary data
Journal Articles

Liquid cell electrochemical TEM: Unveiling the real-time interfacial reactions of advanced Li-metal batteries

Shiyuan Zhou, Qizheng Zheng, Shi Tang, Shi-Gang Sun, Hong-Gang Liao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 230901 (2022)
https://doi.org/10.1063/5.0129238
Published: December 2022
View article titled, Liquid cell electrochemical TEM: Unveiling the real-time interfacial reactions of advanced Li-metal batteries
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