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Journal Articles

Microscopic mechanism of water-assisted diffusional phase transitions in inorganic metal halide perovskites

Featured
Jialin Liu, Xiangming Hao, Marijn A. van Huis, Zhaochuan Fan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 174705 (2024)
https://doi.org/10.1063/5.0220702
Published: November 2024
View article titled, Microscopic mechanism of water-assisted diffusional phase transitions in inorganic metal halide perovskites
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Journal Articles

Salt induced slowdown of kinetics and dynamics during thermal gelation of egg-yolk

Nimmi Das Anthuparambil, Sonja Timmermann, Michelle Dargasz, Sebastian Retzbach, Maximilian D. Senft, Nafisa Begam, Anastasia Ragulskaya, Michael Paulus, Fajun Zhang, Fabian Westermeier, Michael Sprung, Frank Schreiber, Christian Gutt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 055102 (2024)
https://doi.org/10.1063/5.0219004
Published: August 2024
View article titled, Salt induced slowdown of kinetics and dynamics during thermal gelation of egg-yolk
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Journal Articles

Kinetic isotope effects on hydrogen/deuterium disordering and ordering in ice crystals: A Raman and dielectric study of ice VI, XV, and XIX

Editor’s Pick
Alexander V. Thoeny, Tobias M. Gasser, Lars Hoffmann, Markus Keppler, Roland Böhmer, Thomas Loerting
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 244504 (2024)
https://doi.org/10.1063/5.0211427
Published: June 2024
View article titled, Kinetic isotope effects on hydrogen/deuterium disordering and ordering in ice crystals: A Raman and dielectric study of ice VI, XV, and XIX
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Journal Articles

Adsorption thermodynamics and kinetics of nanomaterials: theory and experimental insight into nano-effect

Mengying Wang, Yongqiang Xue, Jianping Du
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 234106 (2023)
https://doi.org/10.1063/5.0186450
Published: December 2023
View article titled, Adsorption thermodynamics and kinetics of nanomaterials: theory and experimental insight into nano-effect
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Includes: Supplementary data
Journal Articles

Evaluating approaches for on-the-fly machine learning interatomic potentials for activated mechanisms sampling with the activation-relaxation technique nouveau

Eugène Sanscartier, Félix Saint-Denis, Karl-Étienne Bolduc, Normand Mousseau
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 244110 (2023)
https://doi.org/10.1063/5.0143211
Published: June 2023
View article titled, Evaluating approaches for on-the-fly machine learning interatomic potentials for activated mechanisms sampling with the activation-relaxation technique nouveau
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Includes: Supplementary data
Journal Articles

Effects of polarizability and charge transfer on water dynamics and the underlying activation energies

Steven W. Rick, Ward H. Thompson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 194504 (2023)
https://doi.org/10.1063/5.0151253
Published: May 2023
View article titled, Effects of polarizability and charge transfer on water dynamics and the underlying activation energies
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Journal Articles

Successes and challenges in using machine-learned activation energies in kinetic simulations

Editor’s Pick
I. Ismail, C. Robertson, S. Habershon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 014109 (2022)
https://doi.org/10.1063/5.0096027
Published: July 2022
View article titled, Successes and challenges in using machine-learned activation energies in kinetic simulations
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Includes: Supplementary data
Journal Articles

A nanometric window on fullerene formation in the interstellar medium: Insights from molecular dynamics studies

Abhishek Kumar Thakur, Krishna Muralidharan, Thomas J. Zega, L. M. Ziurys
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 154704 (2022)
https://doi.org/10.1063/5.0069166
Published: April 2022
View article titled, A nanometric window on fullerene formation in the interstellar medium: Insights from molecular dynamics studies
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Journal Articles

Screening silica-confined single-atom catalysts for nonoxidative conversion of methane

Shu-Yue He, Teng-Hao Li, Zheng-Qing Huang, Yuan Liu, Jun Li, Chun-Ran Chang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 174706 (2021)
https://doi.org/10.1063/5.0048962
Published: May 2021
View article titled, Screening silica-confined single-atom catalysts for nonoxidative conversion of methane
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Includes: Supplementary data
Journal Articles

Toward alcohol synthesis from CO hydrogenation on Cu(111)-supported MoS2 – predictions from DFT+KMC

Takat B. Rawal, Duy Le, Zahra Hooshmand, Talat S. Rahman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 174701 (2021)
https://doi.org/10.1063/5.0047835
Published: May 2021
View article titled, Toward alcohol synthesis from CO hydrogenation on Cu(111)-supported MoS<sub>2</sub> – predictions from DFT+KMC
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Journal Articles

On the role of hydrogen-bond exchanges in the spectral diffusion of water

Zeke A. Piskulich, Damien Laage, Ward H. Thompson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 064501 (2021)
https://doi.org/10.1063/5.0041270
Published: February 2021
View article titled, On the role of hydrogen-bond exchanges in the spectral diffusion of water
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Journal Articles

MD simulations of charged binary mixtures reveal a generic relation between high- and low-temperature behavior

L. Hecht, R. Horstmann, B. Liebchen, M. Vogel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 024501 (2021)
https://doi.org/10.1063/5.0031417
Published: January 2021
View article titled, MD simulations of charged binary mixtures reveal a generic relation between high- and low-temperature behavior
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Includes: Supplementary data
Journal Articles

Adsorption of methane on single metal atoms supported on graphene: Role of electron back-donation in binding and activation

Nurapati Pantha, Kanchan Ulman, Shobhana Narasimhan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 244701 (2020)
https://doi.org/10.1063/5.0035353
Published: December 2020
View article titled, Adsorption of methane on single metal atoms supported on graphene: Role of electron back-donation in binding and activation
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Includes: Supplementary data
Journal Articles

Activation energies for two steps in the S2  → S3 transition of photosynthetic water oxidation from time-resolved single-frequency infrared spectroscopy

Sarah M. Mäusle, Aiganym Abzaliyeva, Paul Greife, Philipp S. Simon, Rebeca Perez, Yvonne Zilliges, Holger Dau
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 215101 (2020)
https://doi.org/10.1063/5.0027995
Published: December 2020
View article titled, Activation energies for two steps in the S<sub>2</sub>  → S<sub>3</sub> transition of photosynthetic water oxidation from time-resolved single-frequency infrared spectroscopy
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Includes: Supplementary data
Journal Articles

Energy barriers and cooperative motion at the surface of freestanding glassy polystyrene films

D. Fujimoto, W. A. MacFarlane, J. Rottler
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 154901 (2020)
https://doi.org/10.1063/5.0022958
Published: October 2020
View article titled, Energy barriers and cooperative motion at the surface of freestanding glassy polystyrene films
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Journal Articles

Free energy barriers from biased molecular dynamics simulations

Kristof M. Bal, Satoru Fukuhara, Yasushi Shibuta, Erik C. Neyts
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 114118 (2020)
https://doi.org/10.1063/5.0020240
Published: September 2020
View article titled, Free energy barriers from biased molecular dynamics simulations
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Journal Articles

Activation energies and the extended jump model: How temperature affects reorientation and hydrogen-bond exchange dynamics in water

Zeke A. Piskulich, Damien Laage, Ward H. Thompson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 074110 (2020)
https://doi.org/10.1063/5.0020015
Published: August 2020
View article titled, Activation energies and the extended jump model: How temperature affects reorientation and hydrogen-bond exchange dynamics in water
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Journal Articles

The dynamics of supercooled water can be predicted from room temperature simulations

Zeke A. Piskulich, Ward H. Thompson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 074505 (2020)
https://doi.org/10.1063/1.5139435
Published: February 2020
View article titled, The dynamics of supercooled water can be predicted from room temperature simulations
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Includes: Supplementary data
Journal Articles

Relation between molecular packing and singlet fission in thin films of brominated perylenediimides

Kevin M. Felter, Rajeev K. Dubey, Ferdinand C. Grozema
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 094301 (2019)
https://doi.org/10.1063/1.5110306
Published: September 2019
View article titled, Relation between molecular packing and singlet fission in thin films of brominated perylenediimides
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Includes: Supplementary data
Journal Articles

Is the λ -transition in liquid sulfur a fragile-to-strong transition?

Bing Yuan, Bruce Aitken, Sabyasachi Sen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 041105 (2019)
https://doi.org/10.1063/1.5110177
Published: July 2019
View article titled, Is the λ -transition in liquid sulfur a fragile-to-strong transition?
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