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Journal Articles

Thermostat-induced artificial lane formation in non-equilibrium molecular dynamics

Biao Lan, Yanting Wang

J. Chem. Phys. 162, 024106 (2025)

https://doi.org/10.1063/5.0242809

Published: January 2025

View article titled, Thermostat-induced artificial lane formation in non-equilibrium molecular dynamics

Journal Articles

Short-time accuracy and intra-electron correlation for nonadiabatic quantum–classical mapping approaches

Haifeng Lang, Philipp Hauke

J. Chem. Phys. 161, 234108 (2024)

https://doi.org/10.1063/5.0242276

Published: December 2024

View article titled, Short-time accuracy and intra-electron correlation for nonadiabatic quantum–classical mapping approaches

Journal Articles

Effective radius of a contact diffusion-controlled reaction between small solutes and a polymer chain

V. I. Borovkov, A. O. Chetverikov

J. Chem. Phys. 161, 224105 (2024)

https://doi.org/10.1063/5.0242758

Published: December 2024

View article titled, Effective radius of a contact diffusion-controlled reaction between small solutes and a polymer chain

Journal Articles

Brownian dynamics simulation of the structural evolution in monodisperse hard-sphere suspensions during drying and sedimentation processes

Yeji Kim (김예지), Young Ki Lee (이영기)

J. Chem. Phys. 161, 184508 (2024)

https://doi.org/10.1063/5.0238549

Published: November 2024

View article titled, Brownian dynamics simulation of the structural evolution in monodisperse hard-sphere suspensions during drying and sedimentation processes

Journal Articles

Open quantum dynamics with variational non-Gaussian states and the truncated Wigner approximation

Liam J. Bond, Bas Gerritsen, Jiří Minář, Jeremy T. Young, Johannes Schachenmayer, Arghavan Safavi-Naini

J. Chem. Phys. 161, 184113 (2024)

https://doi.org/10.1063/5.0226268

Published: November 2024

View article titled, Open quantum dynamics with variational non-Gaussian states and the truncated Wigner approximation

Journal Articles

Microstructural characterization of DEM-based random packings of monodisperse and polydisperse non-convex particles

Zhihong Ma, Mingkun Jia, Jiaping Liu, Wenxiang Xu

J. Chem. Phys. 161, 184104 (2024)

https://doi.org/10.1063/5.0233933

Published: November 2024

View article titled, Microstructural characterization of DEM-based random packings of monodisperse and polydisperse non-convex particles

Journal Articles

Determination of the particle size distribution of cube-shaped colloidal perovskite quantum dots from photoluminescence spectra: A combined theoretical–experimental approach

Diego Lourençoni Ferreira, Andreza Germana Silva, Marco Antônio Schiavon, Marcelo Gonçalves Vivas

J. Chem. Phys. 161, 164109 (2024)

https://doi.org/10.1063/5.0234432

Published: October 2024

View article titled, Determination of the particle size distribution of cube-shaped colloidal perovskite quantum dots from photoluminescence spectra: A combined theoretical–experimental approach

Journal Articles

Reactive scattering of H₂ on Cu(111) at 925 K: Effective Hartree potential vs sudden approximation

Bauke Smits, Mantu Kumar Sah, Koushik Naskar, Satrajit Adhikari, Jörg Meyer, Mark F. Somers

J. Chem. Phys. 161, 154702 (2024)

https://doi.org/10.1063/5.0231559

Published: October 2024

View article titled, Reactive scattering of H2 on Cu(111) at 925 K: Effective Hartree potential vs sudden approximation

Journal Articles

Semiclassical dynamics in Wigner phase space II: Nonadiabatic hybrid Wigner dynamics

Shreyas Malpathak, Nandini Ananth

J. Chem. Phys. 161, 094110 (2024)

https://doi.org/10.1063/5.0223187

Published: September 2024

View article titled, Semiclassical dynamics in Wigner phase space II: Nonadiabatic hybrid Wigner dynamics

Journal Articles

Rheological behavior and solution pH response properties of nanoparticle-regulated low surface tension systems

Xiaoping Li (李小平), Lijing Ma (马利静), Yu Zhou (周玉), Xinlong Lu (陆新龙), Li Jing (荆礼), Dengwei Jing (敬登伟)

J. Chem. Phys. 161, 054505 (2024)

https://doi.org/10.1063/5.0220050

Published: August 2024

View article titled, Rheological behavior and solution pH response properties of nanoparticle-regulated low surface tension systems

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

Isotopic effects on the rotational (de-)excitation rate coefficients of ortho-CH₃Cl colliding with He

Yosra Ajili, Driss Ben Abdallah, Majdi Hochlaf

J. Chem. Phys. 160, 224306 (2024)

https://doi.org/10.1063/5.0207912

Published: June 2024

View article titled, Isotopic effects on the rotational (de-)excitation rate coefficients of ortho-CH3Cl colliding with He

Journal Articles

Unraveling the collinearity in short-range order parameters for lattice configurations arising from topological constraints

Abhijit Chatterjee

J. Chem. Phys. 160, 204101 (2024)

https://doi.org/10.1063/5.0204813

Published: May 2024

View article titled, Unraveling the collinearity in short-range order parameters for lattice configurations arising from topological constraints

Includes: Supplementary data

Journal Articles

Statistical theory of fluids confined in quenched disordered porous media

Mamta Yadav, Ankit Singh, Yashwant Singh

J. Chem. Phys. 160, 174117 (2024)

https://doi.org/10.1063/5.0203528

Published: May 2024

View article titled, Statistical theory of fluids confined in quenched disordered porous media

Journal Articles

Mesoscale self-organization of polydisperse magnetic nanoparticles at the water surface

Victor Ukleev, Artoem Khassanov, Irina Snigireva, Oleg Konovalov, Alexei Vorobiev

J. Chem. Phys. 160, 074703 (2024)

https://doi.org/10.1063/5.0190550

Published: February 2024

View article titled, Mesoscale self-organization of polydisperse magnetic nanoparticles at the water surface

Journal Articles

Zombie cats on the quantum–classical frontier: Wigner–Moyal and semiclassical limit dynamics of quantum coherence in molecules

Austin T. Green, Craig C. Martens

J. Chem. Phys. 159, 204102 (2023)

https://doi.org/10.1063/5.0177421

Published: November 2023

View article titled, Zombie cats on the quantum–classical frontier: Wigner–Moyal and semiclassical limit dynamics of quantum coherence in molecules

Journal Articles

Evaporation and scattering of neon, methane, and water from a dodecane flat liquid jet

Walt Yang, Chin Lee, Steven Saric, Marvin N. Pohl, Daniel M. Neumark

J. Chem. Phys. 159, 054704 (2023)

https://doi.org/10.1063/5.0159796

Published: August 2023

View article titled, Evaporation and scattering of neon, methane, and water from a dodecane flat liquid jet

Journal Articles

Dynamic heterogeneity in polydisperse systems: A comparative study of the role of local structural order parameter and particle size

Palak Patel, Mohit Sharma, Sarika Maitra Bhattacharyya

J. Chem. Phys. 159, 044501 (2023)

https://doi.org/10.1063/5.0156794

Published: July 2023

View article titled, Dynamic heterogeneity in polydisperse systems: A comparative study of the role of local structural order parameter and particle size

Journal Articles

Boltzmann’s equation at 150: Traditional and modern solution techniques for charged particles in neutral gases

G. J. Boyle, P. W. Stokes, R. E. Robson, R. D. White

J. Chem. Phys. 159, 024306 (2023)

https://doi.org/10.1063/5.0153973

Published: July 2023

View article titled, Boltzmann’s equation at 150: Traditional and modern solution techniques for charged particles in neutral gases

Journal Articles

Optimized basis sets for DMRG calculations of quantum chains of rotating water molecules

Tobias Serwatka, Pierre-Nicholas Roy

J. Chem. Phys. 158, 214103 (2023)

https://doi.org/10.1063/5.0154201

Published: June 2023

View article titled, Optimized basis sets for DMRG calculations of quantum chains of rotating water molecules

NARROW

Topics

Thermostat-induced artificial lane formation in non-equilibrium molecular dynamics

Short-time accuracy and intra-electron correlation for nonadiabatic quantum–classical mapping approaches

Effective radius of a contact diffusion-controlled reaction between small solutes and a polymer chain

Brownian dynamics simulation of the structural evolution in monodisperse hard-sphere suspensions during drying and sedimentation processes

Open quantum dynamics with variational non-Gaussian states and the truncated Wigner approximation

Microstructural characterization of DEM-based random packings of monodisperse and polydisperse non-convex particles

Determination of the particle size distribution of cube-shaped colloidal perovskite quantum dots from photoluminescence spectra: A combined theoretical–experimental approach

Reactive scattering of H₂ on Cu(111) at 925 K: Effective Hartree potential vs sudden approximation

Semiclassical dynamics in Wigner phase space II: Nonadiabatic hybrid Wigner dynamics

Rheological behavior and solution pH response properties of nanoparticle-regulated low surface tension systems

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

Isotopic effects on the rotational (de-)excitation rate coefficients of ortho-CH₃Cl colliding with He

Unraveling the collinearity in short-range order parameters for lattice configurations arising from topological constraints

Statistical theory of fluids confined in quenched disordered porous media

Mesoscale self-organization of polydisperse magnetic nanoparticles at the water surface

Zombie cats on the quantum–classical frontier: Wigner–Moyal and semiclassical limit dynamics of quantum coherence in molecules

Evaporation and scattering of neon, methane, and water from a dodecane flat liquid jet

Dynamic heterogeneity in polydisperse systems: A comparative study of the role of local structural order parameter and particle size

Boltzmann’s equation at 150: Traditional and modern solution techniques for charged particles in neutral gases

Optimized basis sets for DMRG calculations of quantum chains of rotating water molecules

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