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Journal Articles

Applicability of the thermodynamic and mechanical route to Young’s equation for rigid and flexible solids: A molecular dynamics simulations study of a Lennard-Jones system model

Fulu Zhou, Nicodemo Di Pasquale, Paola Carbone

J. Chem. Phys. 162, 054119 (2025)

https://doi.org/10.1063/5.0244126

Published: February 2025

View article titled, Applicability of the thermodynamic and mechanical route to Young’s equation for rigid and flexible solids: A molecular dynamics simulations study of a Lennard-Jones system model

Journal Articles

Vibrational sum frequency generation (VSFG) spectroscopy of water adsorption on surfaces of yttria-stabilized cubic zirconia (YSZ)

Narendra M. Adhikari, Binyang Hou, Heather C. Allen

J. Chem. Phys. 161, 194701 (2024)

https://doi.org/10.1063/5.0231569

Published: November 2024

View article titled, Vibrational sum frequency generation (VSFG) spectroscopy of water adsorption on surfaces of yttria-stabilized cubic zirconia (YSZ)

Journal Articles

Neural network-assisted model of interfacial fluids with explicit coarse-grained molecular structures

Shuhao Ma, Dechang Li, Xuejin Li, Guoqing Hu

J. Chem. Phys. 161, 174110 (2024)

https://doi.org/10.1063/5.0230195

Published: November 2024

View article titled, Neural network-assisted model of interfacial fluids with explicit coarse-grained molecular structures

Journal Articles

Correlations between adhesion and molecular interactions at buried interfaces of model polymer systems and in commercial multilayer barrier films

Daniel Rossi, Yuchen Wu, Yifan Dong, Rajesh Paradkar, Xiaoyun Chen, Tzu-Chi Kuo, Zhan Chen

J. Chem. Phys. 161, 124710 (2024)

https://doi.org/10.1063/5.0232449

Published: September 2024

View article titled, Correlations between adhesion and molecular interactions at buried interfaces of model polymer systems and in commercial multilayer barrier films

Journal Articles

Molecular insights into methane hydrate dissociation: Role of methane nanobubble formation

Bhavesh Moorjani, Jhumpa Adhikari, Samik Hait

J. Chem. Phys. 161, 104703 (2024)

https://doi.org/10.1063/5.0220841

Published: September 2024

View article titled, Molecular insights into methane hydrate dissociation: Role of methane nanobubble formation

Journal Articles

The wetting of H₂O by CO₂

Samuel G. H. Brookes, Venkat Kapil, Christoph Schran, Angelos Michaelides

J. Chem. Phys. 161, 084711 (2024)

https://doi.org/10.1063/5.0224230

Published: August 2024

View article titled, The wetting of H2O by CO2

Journal Articles

A quantitative theory and atomistic simulation study on the soft-sphere crystal–melt interfacial properties. I. Kinetic coefficients

Ya-Shen Wang, Xin Zhang, Zun Liang, Hong-Tao Liang, Yang Yang, Brian B. Laird

J. Chem. Phys. 161, 084708 (2024)

https://doi.org/10.1063/5.0216556

Published: August 2024

View article titled, A quantitative theory and atomistic simulation study on the soft-sphere crystal–melt interfacial properties. I. Kinetic coefficients

Journal Articles

Influence of molecular parameters on the representativeness of interfacial properties of simple fluids

B. Nicolás-Apolinar, B. Ibarra-Tandi, J. López-Lemus, D. P. Luis-Jiménez

J. Chem. Phys. 161, 054711 (2024)

https://doi.org/10.1063/5.0210919

Published: August 2024

View article titled, Influence of molecular parameters on the representativeness of interfacial properties of simple fluids

Journal Articles

Broken symmetries in quasi-2D charged systems via negative dielectric confinement

Xuanzhao Gao, Zecheng Gan

J. Chem. Phys. 161, 011102 (2024)

https://doi.org/10.1063/5.0214523

Published: July 2024

View article titled, Broken symmetries in quasi-2D charged systems via negative dielectric confinement

Journal Articles

Does the ionic distribution in the electrical double layer modify second harmonic scattering?

Bingxin Chu, Sylvie Roke, Arianna Marchioro

J. Chem. Phys. 160, 194702 (2024)

https://doi.org/10.1063/5.0198247

Published: May 2024

View article titled, Does the ionic distribution in the electrical double layer modify second harmonic scattering?

Includes: Supplementary data

Journal Articles

Interactions of adsorbing cosolutes with hydrophobic hydration shells

Swaminath Bharadwaj, Madhusmita Tripathy, Nico F. A. van der Vegt

J. Chem. Phys. 160, 164902 (2024)

https://doi.org/10.1063/5.0207075

Published: April 2024

View article titled, Interactions of adsorbing cosolutes with hydrophobic hydration shells

Includes: Supplementary data

Journal Articles

Prediction of the univariant two-phase coexistence line of the tetrahydrofuran hydrate from computer simulation

Jesús Algaba, Cristóbal Romero-Guzmán, Miguel J. Torrejón, Felipe J. Blas

J. Chem. Phys. 160, 164718 (2024)

https://doi.org/10.1063/5.0206109

Published: April 2024

View article titled, Prediction of the univariant two-phase coexistence line of the tetrahydrofuran hydrate from computer simulation

Includes: Supplementary data

Journal Articles

Many-body interactions and deep neural network potentials for water

Yaoguang Zhai, Richa Rashmi, Etienne Palos, Francesco Paesani

J. Chem. Phys. 160, 144501 (2024)

https://doi.org/10.1063/5.0203682

Published: April 2024

View article titled, Many-body interactions and deep neural network potentials for water

Includes: Supplementary data

Journal Articles

Interfacial properties of the brine + carbon dioxide + oil + silica system

Yafan Yang, Arun Kumar Narayanan Nair, Denvid Lau, Shuyu Sun

J. Chem. Phys. 160, 114702 (2024)

https://doi.org/10.1063/5.0197087

Published: March 2024

View article titled, Interfacial properties of the brine + carbon dioxide + oil + silica system

Includes: Supplementary data

Journal Articles

Effect of the nature of the solid substrate on spatially heterogeneous activated dynamics in glass forming supported films

Anh D. Phan, Kenneth S. Schweizer

J. Chem. Phys. 160, 074902 (2024)

https://doi.org/10.1063/5.0188016

Published: February 2024

View article titled, Effect of the nature of the solid substrate on spatially heterogeneous activated dynamics in glass forming supported films

Journal Articles

Adsorption of triblock copolymers confined between two plates: An analytical approach

Ji-Yu Chen, Lu-Wei Zhong, Er-Qiang Chen, Shuang Yang

J. Chem. Phys. 160, 064909 (2024)

https://doi.org/10.1063/5.0190074

Published: February 2024

View article titled, Adsorption of triblock copolymers confined between two plates: An analytical approach

Journal Articles

Uptake and reactivity of NO₂ on the hydroxylated silica surface: A source of reactive oxygen species

Ziao Liu, Alessandro Sinopoli, Joseph S. Francisco, Ivan Gladich

J. Chem. Phys. 159, 234704 (2023)

https://doi.org/10.1063/5.0178259

Published: December 2023

View article titled, Uptake and reactivity of NO2 on the hydroxylated silica surface: A source of reactive oxygen species

Includes: Supplementary data

Journal Articles

Electron binding energies of SO₂ at the surface of a water cluster

João B. L. Martins, Benedito J. C. Cabral

J. Chem. Phys. 159, 234301 (2023)

https://doi.org/10.1063/5.0182192

Published: December 2023

View article titled, Electron binding energies of SO2 at the surface of a water cluster

Journal Articles

Complex phase of the nonresonant background in sum frequency generation spectroscopy

Korenobu Matsuzaki, Shoichi Yamaguchi, Tahei Tahara

J. Chem. Phys. 159, 224708 (2023)

https://doi.org/10.1063/5.0169712

Published: December 2023

View article titled, Complex phase of the nonresonant background in sum frequency generation spectroscopy

Journal Articles

MnFe₂O₄/polyaniline/diatomite composite with multiple loss mechanisms towards broadband absorption

Yao Ge, Wanmi Guo, Qinglin Huang, Shanjun Tao, Haixia Ji, Qifang Ren, Yue’e Chen, Jing Chen, Xinyu Jia, Yi Ding

J. Chem. Phys. 159, 214708 (2023)

https://doi.org/10.1063/5.0174137

Published: December 2023

View article titled, MnFe2O4/polyaniline/diatomite composite with multiple loss mechanisms towards broadband absorption

NARROW

Topics

Applicability of the thermodynamic and mechanical route to Young’s equation for rigid and flexible solids: A molecular dynamics simulations study of a Lennard-Jones system model

Vibrational sum frequency generation (VSFG) spectroscopy of water adsorption on surfaces of yttria-stabilized cubic zirconia (YSZ)

Neural network-assisted model of interfacial fluids with explicit coarse-grained molecular structures

Correlations between adhesion and molecular interactions at buried interfaces of model polymer systems and in commercial multilayer barrier films

Molecular insights into methane hydrate dissociation: Role of methane nanobubble formation

The wetting of H₂O by CO₂

A quantitative theory and atomistic simulation study on the soft-sphere crystal–melt interfacial properties. I. Kinetic coefficients

Influence of molecular parameters on the representativeness of interfacial properties of simple fluids

Broken symmetries in quasi-2D charged systems via negative dielectric confinement

Does the ionic distribution in the electrical double layer modify second harmonic scattering?

Interactions of adsorbing cosolutes with hydrophobic hydration shells

Prediction of the univariant two-phase coexistence line of the tetrahydrofuran hydrate from computer simulation

Many-body interactions and deep neural network potentials for water

Interfacial properties of the brine + carbon dioxide + oil + silica system

Effect of the nature of the solid substrate on spatially heterogeneous activated dynamics in glass forming supported films

Adsorption of triblock copolymers confined between two plates: An analytical approach

Uptake and reactivity of NO₂ on the hydroxylated silica surface: A source of reactive oxygen species

Electron binding energies of SO₂ at the surface of a water cluster

Complex phase of the nonresonant background in sum frequency generation spectroscopy

MnFe₂O₄/polyaniline/diatomite composite with multiple loss mechanisms towards broadband absorption

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