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Journal Articles

Quantum and classical molecular dynamics for H atom scattering from graphene

Lei Shi, Markus Schröder, Hans-Dieter Meyer, Daniel Peláez, Alec M. Wodtke, Kai Golibrzuch, Anna-Maria Schönemann, Alexander Kandratsenka, Fabien Gatti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 194102 (2023)
https://doi.org/10.1063/5.0176655
Published: November 2023
View article titled, Quantum and classical molecular dynamics for H atom scattering from graphene
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Journal Articles

Similar electronic state effect enables excellent activity for nitrate-to-ammonia electroreduction on both high- and low-density double-atom catalysts

Wenjing Lv, Jianming Deng, Donghai Wu, Bingling He, Gang Tang, Dongwei Ma, Yu Jia, Peng Lv
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 164704 (2023)
https://doi.org/10.1063/5.0162029
Published: October 2023
View article titled, Similar electronic state effect enables excellent activity for nitrate-to-ammonia electroreduction on both high- and low-density double-atom catalysts
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Includes: Supplementary data
Journal Articles

Continuous constant potential model for describing the potential-dependent energetics of CO2RR on single atom catalysts

Xin-Mao Lv, Hong-Yan Zhao, Yang-Gang Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 094109 (2023)
https://doi.org/10.1063/5.0164869
Published: September 2023
View article titled, Continuous constant potential model for describing the potential-dependent energetics of CO<sub>2</sub>RR on single atom catalysts
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Includes: Supplementary data
Journal Articles

Proximity effects in graphene‐supported single-atom catalysts for hydrogen evolution reaction

Weijie Lin, Wen-Jin Yin, Bo Wen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 094703 (2023)
https://doi.org/10.1063/5.0165695
Published: September 2023
View article titled, Proximity effects in graphene‐supported single-atom catalysts for hydrogen evolution reaction
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Includes: Supplementary data
Journal Articles

From molecular sieving to gas effusion through nanoporous 2D graphenes: Comparison between analytical predictions and molecular simulations

Juncheng Guo, Guillaume Galliero, Romain Vermorel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 084701 (2023)
https://doi.org/10.1063/5.0161980
Published: August 2023
View article titled, From molecular sieving to gas effusion through nanoporous 2D graphenes: Comparison between analytical predictions and molecular simulations
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Includes: Supplementary data
Journal Articles

Dirac cones in bipartite square–octagon lattice: A theoretical approach

Junwei He, Zhirong Liu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 044713 (2023)
https://doi.org/10.1063/5.0160658
Published: July 2023
View article titled, Dirac cones in bipartite square–octagon lattice: A theoretical approach
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Includes: Supplementary data
Journal Articles

Molecular dynamics study on the interfacial properties of mixtures of monomers of polyvinylpyrrolidone (PVP)-based battery binders on graphene and graphite surfaces

Alberto Gutiérrez, Santiago Aparicio, Alexandra Pekarovicova, Qingliu Wu, Mert Atilhan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 044708 (2023)
https://doi.org/10.1063/5.0152997
Published: July 2023
View article titled, Molecular dynamics study on the interfacial properties of mixtures of monomers of polyvinylpyrrolidone (PVP)-based battery binders on graphene and graphite surfaces
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Includes: Supplementary data
Journal Articles

Symmetry- and gradient-enhanced Gaussian process regression for the active learning of potential energy surfaces in porous materials

Johannes K. Krondorfer, Christian W. Binder, Andreas W. Hauser
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 014115 (2023)
https://doi.org/10.1063/5.0154989
Published: July 2023
View article titled, Symmetry- and gradient-enhanced Gaussian process regression for the active learning of potential energy surfaces in porous materials
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Journal Articles

Growth and passivation of individual carbon nanoparticles by C2H2 addition at high temperatures: Dependence of growth rate and evolution on material and size

Chris Y. Lau, Daniel J. Rodriguez, Abigail M. Friese, Scott L. Anderson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 194706 (2023)
https://doi.org/10.1063/5.0143948
Published: May 2023
View article titled, Growth and passivation of individual carbon nanoparticles by C<sub>2</sub>H<sub>2</sub> addition at high temperatures: Dependence of growth rate and evolution on material and size
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Includes: Supplementary data
Journal Articles

Low-rank approximations for accelerating plane-wave hybrid functional calculations in unrestricted and noncollinear spin density functional theory

Sheng Chen, Kai Wu, Wei Hu, Jinlong Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 134106 (2023)
https://doi.org/10.1063/5.0140101
Published: April 2023
View article titled, Low-rank approximations for accelerating plane-wave hybrid functional calculations in unrestricted and noncollinear spin density functional theory
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Includes: Supplementary data
Journal Articles

Polarity-dependence of the nonlinear dielectric response in interfacial water

N. Mulpuri, D. Bratko
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 134716 (2023)
https://doi.org/10.1063/5.0142483
Published: April 2023
View article titled, Polarity-dependence of the nonlinear dielectric response in interfacial water
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Includes: Supplementary data
Journal Articles

Spin–lattice relaxation time in water/graphene-oxide dispersion

G. De Thomasis, A. Galante, G. Fioravanti, L. Ottaviano, M. Alecci, G. Profeta
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 124709 (2023)
https://doi.org/10.1063/5.0134708
Published: March 2023
View article titled, Spin–lattice relaxation time in water/graphene-oxide dispersion
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Includes: Supplementary data
Journal Articles

Molecular understanding of the Helmholtz capacitance difference between Cu(100) and graphene electrodes

Xiang-Ying Li, Xiang-Feng Jin, Xiao-Hui Yang, Xue Wang, Jia-Bo Le, Jun Cheng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 084701 (2023)
https://doi.org/10.1063/5.0139534
Published: February 2023
View article titled, Molecular understanding of the Helmholtz capacitance difference between Cu(100) and graphene electrodes
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Includes: Supplementary data
Journal Articles

Geometric, electronic and transport properties of bulged graphene: A theoretical study

Faling Ling, Rui Liao, Chao Yuan, Xiaowen Shi, Li Li, Xianju Zhou, Xiao Tang, Chuan Jing, Yongjie Wang, Sha Jiang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 084702 (2023)
https://doi.org/10.1063/5.0134654
Published: February 2023
View article titled, Geometric, electronic and transport properties of bulged graphene: A theoretical study
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Journal Articles

Modification of micro-crystalline graphite and carbon black by acetone, toluene, and phenol

Teodor I. Milenov, Dimitar A. Dimov, Ivalina A. Avramova, Stefan K. Kolev, Dimitar V. Trifonov, Georgi V. Avdeev, Daniela B. Karashanova, Biliana C. Georgieva, Kamen V. Ivanov, Evgenia P. Valcheva
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 064706 (2023)
https://doi.org/10.1063/5.0133736
Published: February 2023
View article titled, Modification of micro-crystalline graphite and carbon black by acetone, toluene, and phenol
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Includes: Supplementary data
Journal Articles

The network structure of the corneal endothelium

Bryan Xuan, Oliver Whitaker, Mark Wilson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 055101 (2023)
https://doi.org/10.1063/5.0134667
Published: February 2023
View article titled, The network structure of the corneal endothelium
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Journal Articles

Does twist angle affect the properties of water confined inside twisted bilayer graphene?

Jeet Majumdar, Subhadeep Dasgupta, Soham Mandal, Mohd Moid, Manish Jain, Prabal K. Maiti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 034501 (2023)
https://doi.org/10.1063/5.0139256
Published: January 2023
View article titled, Does twist angle affect the properties of water confined inside twisted bilayer graphene?
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Journal Articles

Development of accurate potentials for the physisorption of water on graphene

Jelle Vekeman, Inmaculada García Cuesta, Noelia Faginas-Lago, José Sánchez-Marín, Alfredo M. J. Sánchez de Merás
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 024104 (2023)
https://doi.org/10.1063/5.0131626
Published: January 2023
View article titled, Development of accurate potentials for the physisorption of water on graphene
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Includes: Supplementary data
Journal Articles

Inducing SERS activity at graphitic carbon using graphene-covered Ag nanoparticle substrates: Spectroelectrochemical analysis of a redox-active adsorbed anthraquinone

Kendrich O. Hatfield, Seth T. Putnam, Joaquín Rodríguez-López
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 014701 (2023)
https://doi.org/10.1063/5.0130876
Published: January 2023
View article titled, Inducing SERS activity at graphitic carbon using graphene-covered Ag nanoparticle substrates: Spectroelectrochemical analysis of a redox-active adsorbed anthraquinone
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Journal Articles

Modeling gas permeation mechanisms through 2D membranes: Comparison between a phenomenological model and extensive molecular simulations

Juncheng Guo, Guillaume Galliero, Romain Vermorel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 224704 (2022)
https://doi.org/10.1063/5.0128632
Published: December 2022
View article titled, Modeling gas permeation mechanisms through 2D membranes: Comparison between a phenomenological model and extensive molecular simulations
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Includes: Supplementary data