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Journal Articles

The interface between ice and alcohols analyzed by atomic force microscopy

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Ryo Yanagisawa, Tadashi Ueda, Kei-ichi Nakamoto, Zhengxi Lu, Hiroshi Onishi, Taketoshi Minato
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 024702 (2024)
https://doi.org/10.1063/5.0211501
Published: July 2024
View article titled, The interface between ice and alcohols analyzed by atomic force microscopy
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Journal Articles

Nontrivial effects of geometric and charge defects on one-dimensional confined water

Minmin Xue, Chun Shen, Zhuhua Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 014704 (2024)
https://doi.org/10.1063/5.0216298
Published: July 2024
View article titled, Nontrivial effects of geometric and charge defects on one-dimensional confined water
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Journal Articles

Pressure-dependent flow enhancement in carbon nanotubes

Hangtong Li, Zhuan Ge, Mohammad Aminpour, Liaoyong Wen, Sergio Andres Galindo-Torres
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 054503 (2024)
https://doi.org/10.1063/5.0179870
Published: February 2024
View article titled, Pressure-dependent flow enhancement in carbon nanotubes
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Journal Articles

Ionomer structure and component transport in the cathode catalyst layer of PEM fuel cells: A molecular dynamics study

Yichao Huang, Panagiotis E. Theodorakis, Zhen Zeng, Tianyou Wang, Zhizhao Che
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 044910 (2024)
https://doi.org/10.1063/5.0184566
Published: January 2024
View article titled, Ionomer structure and component transport in the cathode catalyst layer of PEM fuel cells: A molecular dynamics study
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Journal Articles

A unified and flexible formulation of molecular fragmentation schemes

Janine Hellmers, Carolin König
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 164105 (2021)
https://doi.org/10.1063/5.0059598
Published: October 2021
View article titled, A unified and flexible formulation of molecular fragmentation schemes
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Includes: Supplementary data
Journal Articles

Improved methodology to compute the intrinsic friction coefficient at solid–liquid interfaces

Sleeba Varghese, J. S. Hansen, B. D. Todd
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 184707 (2021)
https://doi.org/10.1063/5.0040191
Published: May 2021
View article titled, Improved methodology to compute the intrinsic friction coefficient at solid–liquid interfaces
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Journal Articles

Abnormal in-plane permittivity and ferroelectricity of confined water: From sub-nanometer channels to bulk

Ilyar Hamid, Hossein Jalali, Francois. M. Peeters, Mehdi Neek-Amal
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 114503 (2021)
https://doi.org/10.1063/5.0038359
Published: March 2021
View article titled, Abnormal in-plane permittivity and ferroelectricity of confined water: From sub-nanometer channels to bulk
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Journal Articles

Reassessing water slippage in hydrophobic nanostructures

Hong Zuo, Farzam Javadpour, Shouchun Deng, Xiaofang Jiang, Zhiwen Li, Haibo Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 191101 (2020)
https://doi.org/10.1063/5.0030758
Published: November 2020
View article titled, Reassessing water slippage in hydrophobic nanostructures
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Includes: Supplementary data
Journal Articles

Increase in local crystalline order across the limit of stability leads to cubic-hexagonal stacking in supercooled monatomic (mW) water

Nandlal Pingua, Pankaj A. Apte
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 074506 (2018)
https://doi.org/10.1063/1.5047464
Published: August 2018
View article titled, Increase in local crystalline order across the limit of stability leads to cubic-hexagonal stacking in supercooled monatomic (mW) water
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Includes: Supplementary data
Journal Articles

Structural and dynamic properties of water molecules in a uniformly charged nanopore

Jianzhuo Zhu, Erkuang Zhu, Jing Gao, Xingyuan Li, Jiguo Su
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 074703 (2018)
https://doi.org/10.1063/1.5042107
Published: August 2018
View article titled, Structural and dynamic properties of water molecules in a uniformly charged nanopore
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Includes: Supplementary data
Journal Articles

Structural covariance in the hard sphere fluid

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Benjamin M. G. D. Carter, Francesco Turci, Pierre Ronceray, C. Patrick Royall
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 204511 (2018)
https://doi.org/10.1063/1.5024462
Published: May 2018
View article titled, Structural covariance in the hard sphere fluid
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Journal Articles

Efficient sampling of puckering states of monosaccharides through replica exchange with solute tempering and bond softening

Lingle Wang, B. J. Berne
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 072306 (2018)
https://doi.org/10.1063/1.5024389
Published: May 2018
View article titled, Efficient sampling of puckering states of monosaccharides through replica exchange with solute tempering and bond softening
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Journal Articles

Structural and magnetic properties of FeGen−/0 (n = 3-12) clusters: Mass-selected anion photoelectron spectroscopy and density functional theory calculations

Xiao-Jiao Deng, Xiang-Yu Kong, Xiaoqing Liang, Bin Yang, Hong-Guang Xu, Xi-Ling Xu, Gang Feng, Wei-Jun Zheng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 234310 (2017)
https://doi.org/10.1063/1.5000886
Published: December 2017
View article titled, Structural and magnetic properties of FeGe<sub>n</sub><sup>−/0</sup> (n = 3-12) clusters: Mass-selected anion photoelectron spectroscopy and density functional theory calculations
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Includes: Supplementary data
Journal Articles

Rock climbing: A local-global algorithm to compute minimum energy and minimum free energy pathways

Clark Templeton, Szu-Hua Chen, Arman Fathizadeh, Ron Elber
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 152718 (2017)
https://doi.org/10.1063/1.4986298
Published: August 2017
View article titled, Rock climbing: A local-global algorithm to compute minimum energy and minimum free energy pathways
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Journal Articles

The threshold algorithm: Description of the methodology and new developments

Sridhar Neelamraju, Christina Oligschleger, J. Christian Schön
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 152713 (2017)
https://doi.org/10.1063/1.4985912
Published: August 2017
View article titled, The threshold algorithm: Description of the methodology and new developments
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Journal Articles

Multisystem altruistic metadynamics—Well-tempered variant

Petr Hošek, Pavel Kříž, Daniela Toulcová, Vojtěch Spiwok
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 125103 (2017)
https://doi.org/10.1063/1.4978939
Published: March 2017
View article titled, Multisystem altruistic metadynamics—Well-tempered variant
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Includes: Supplementary data
Journal Articles

Reducing the number of mean-square deviation calculations with floating close structure in metadynamics

Jana Pazúriková, Aleš Křenek, Vojtěch Spiwok, Mária Šimková
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 115101 (2017)
https://doi.org/10.1063/1.4978296
Published: March 2017
View article titled, Reducing the number of mean-square deviation calculations with floating close structure in metadynamics
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Includes: Supplementary data
Journal Articles

A first principle study of graphene functionalized with hydroxyl, nitrile, or methyl groups

M. Barhoumi, D. Rocca, M. Said, S. Lebègue
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 044705 (2017)
https://doi.org/10.1063/1.4974894
Published: January 2017
View article titled, A first principle study of graphene functionalized with hydroxyl, nitrile, or methyl groups
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Journal Articles

Numerical and exact kinetic energy operator using Eckart conditions with one or several reference geometries: Application to HONO

David Lauvergnat, Josep M. Luis, Bernard Kirtman, Heribert Reis, André Nauts
Journal: The Journal of Chemical Physics
J. Chem. Phys. 144, 084116 (2016)
https://doi.org/10.1063/1.4942172
Published: February 2016
View article titled, Numerical and exact kinetic energy operator using Eckart conditions with one or several reference geometries: Application to HONO
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Journal Articles

On the connection between nonmonotonic taste behavior and molecular conformation in solution: The case of rebaudioside-A

Prashant D. Chopade, Bipul Sarma, Erik E. Santiso, Jeffrey Simpson, John C. Fry, Nese Yurttas, Kari L. Biermann, Jie Chen, Bernhardt L. Trout, Allan S. Myerson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 143, 244301 (2015)
https://doi.org/10.1063/1.4937946
Published: December 2015
View article titled, On the connection between nonmonotonic taste behavior and molecular conformation in solution: The case of rebaudioside-A
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Includes: Supplementary data