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Journal Articles

Semi-empirical analysis of leptons in gases in crossed electric and magnetic fields. I. Electrons in helium

Malte Hildebrandt, Robert E. Robson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 194115 (2023)
https://doi.org/10.1063/5.0172593
Published: November 2023
View article titled, Semi-empirical analysis of leptons in gases in crossed electric and magnetic fields. I. Electrons in helium
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Journal Articles

Steady-state thermodynamics of a system with heat and mass flow coupling

Karol Makuch, Robert Hołyst, Konrad Giżyński, Anna Maciołek, Paweł J. Żuk
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 194113 (2023)
https://doi.org/10.1063/5.0170079
Published: November 2023
View article titled, Steady-state thermodynamics of a system with heat and mass flow coupling
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Journal Articles

Development of an analytical exponential-6 equation of state through Monte Carlo simulations

Peter Hallstadius
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 164501 (2023)
https://doi.org/10.1063/5.0171319
Published: October 2023
View article titled, Development of an analytical exponential-6 equation of state through Monte Carlo simulations
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Includes: Supplementary data
Journal Articles

Base pair compositional variability influences DNA structural stability and tunes hydration thermodynamics and dynamics

Brataraj Ghosh, Sarbajit Layek, Dhananjay Bhattacharyya, Neelanjana Sengupta
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 095101 (2023)
https://doi.org/10.1063/5.0154977
Published: September 2023
View article titled, Base pair compositional variability influences DNA structural stability and tunes hydration thermodynamics and dynamics
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Includes: Supplementary data
Journal Articles

Ideal gas reference for association/dissociation reactions: Concentration bias and kinetic reference voltage/potentials in electrolysis

Tobias Binninger, Adrian Heinritz, Rhiyaad Mohamed
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 124129 (2023)
https://doi.org/10.1063/5.0118467
Published: March 2023
View article titled, Ideal gas reference for association/dissociation reactions: Concentration bias and kinetic reference voltage/potentials in electrolysis
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Includes: Supplementary data
Journal Articles

Homogeneous water nucleation in argon, nitrogen, and nitrous oxide as carrier gases

Mykola Lukianov, Tetiana Lukianova, Jan Hrubý
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 124301 (2023)
https://doi.org/10.1063/5.0138794
Published: March 2023
View article titled, Homogeneous water nucleation in argon, nitrogen, and nitrous oxide as carrier gases
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Includes: Supplementary data
Journal Articles

Understanding dynamics in coarse-grained models. I. Universal excess entropy scaling relationship

Jaehyeok Jin, Kenneth S. Schweizer, Gregory A. Voth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 034103 (2023)
https://doi.org/10.1063/5.0116299
Published: January 2023
View article titled, Understanding dynamics in coarse-grained models. I. Universal excess entropy scaling relationship
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Journal Articles

Reliable emulation of complex functionals by active learning with error control

Xinyi Fang, Mengyang Gu, Jianzhong Wu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 214109 (2022)
https://doi.org/10.1063/5.0121805
Published: December 2022
View article titled, Reliable emulation of complex functionals by active learning with error control
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Includes: Supplementary data
Journal Articles

Thermodynamics of stationary states of the ideal gas in a heat flow

Robert Hołyst, Karol Makuch, Anna Maciołek, Paweł J. Żuk
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 194108 (2022)
https://doi.org/10.1063/5.0128074
Published: November 2022
View article titled, Thermodynamics of stationary states of the ideal gas in a heat flow
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Journal Articles

Uncertainty quantification of phase transition quantities from cluster weighting calculations

Jan Blasius, Paul Zaby, Jürgen Dölz, Barbara Kirchner
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 014505 (2022)
https://doi.org/10.1063/5.0093057
Published: July 2022
View article titled, Uncertainty quantification of phase transition quantities from cluster weighting calculations
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Includes: Supplementary data
Journal Articles

Equation of state for confined fluids

Vilde Bråten, Daniel Tianhou Zhang, Morten Hammer, Ailo Aasen, Sondre Kvalvåg Schnell, Øivind Wilhelmsen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 244504 (2022)
https://doi.org/10.1063/5.0096875
Published: June 2022
View article titled, Equation of state for confined fluids
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Includes: Supplementary data
Journal Articles

On the nature of screening in Voorn–Overbeek type theories

Sunita Kumari, Shikha Dwivedi, Rudolf Podgornik
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 244901 (2022)
https://doi.org/10.1063/5.0091721
Published: June 2022
View article titled, On the nature of screening in Voorn–Overbeek type theories
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Journal Articles

Atomistic simulation framework for molten salt vapor–liquid equilibrium prediction and its application to NaCl

Leann Tran, Jiří Škvára, William R. Smith
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 144501 (2022)
https://doi.org/10.1063/5.0089455
Published: April 2022
View article titled, Atomistic simulation framework for molten salt vapor–liquid equilibrium prediction and its application to NaCl
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Includes: Supplementary data
Journal Articles

Memory in the relaxation of a polymer density modulation

Marcus Müller
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 124902 (2022)
https://doi.org/10.1063/5.0084602
Published: March 2022
View article titled, Memory in the relaxation of a polymer density modulation
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Journal Articles

Entropy determination for mixtures in the adiabatic grand-isobaric ensemble

Caroline Desgranges, Jerome Delhommelle
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 084113 (2022)
https://doi.org/10.1063/5.0083458
Published: February 2022
View article titled, Entropy determination for mixtures in the adiabatic grand-isobaric ensemble
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Journal Articles

Thermodynamics and its correlation with dynamics in a mean-field model and pinned systems: A comparative study using two different methods of entropy calculation

Ujjwal Kumar Nandi, Palak Patel, Mohd Moid, Manoj Kumar Nandi, Shiladitya Sengupta, Smarajit Karmakar, Prabal K. Maiti, Chandan Dasgupta, Sarika Maitra Bhattacharyya
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 014503 (2022)
https://doi.org/10.1063/5.0065668
Published: January 2022
View article titled, Thermodynamics and its correlation with dynamics in a mean-field model and pinned systems: A comparative study using two different methods of entropy calculation
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Journal Articles

Small size effects in open and closed systems: What can we learn from ideal gases about systems with interacting particles?

Vilde Bråten, Dick Bedeaux, Øivind Wilhelmsen, Sondre Kvalvåg Schnell
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 244504 (2021)
https://doi.org/10.1063/5.0076684
Published: December 2021
View article titled, Small size effects in open and closed systems: What can we learn from ideal gases about systems with interacting particles?
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Includes: Supplementary data
Journal Articles

Reconsidering power functional theory

James F. Lutsko, Martin Oettel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 094901 (2021)
https://doi.org/10.1063/5.0055288
Published: September 2021
View article titled, Reconsidering power functional theory
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Journal Articles

Effective potentials induced by mixtures of patchy and hard co-solutes

Philip H. Handle, Emanuela Zaccarelli, Nicoletta Gnan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 064901 (2021)
https://doi.org/10.1063/5.0059304
Published: August 2021
View article titled, Effective potentials induced by mixtures of patchy and hard co-solutes
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Journal Articles

Tethered-particle model: The calculation of free energies for hard-sphere systems

Craig Moir, Leo Lue, Marcus N. Bannerman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 064504 (2021)
https://doi.org/10.1063/5.0058892
Published: August 2021
View article titled, Tethered-particle model: The calculation of free energies for hard-sphere systems
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