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Journal Articles

Nuclear induction lineshape modeling via hybrid SDE and MD approach

Mohamad Niknam, Louis-S. Bouchard

J. Chem. Phys. 159, 124201 (2023)

https://doi.org/10.1063/5.0163782

Published: September 2023

View article titled, Nuclear induction lineshape modeling via hybrid SDE and MD approach

Journal Articles

Non-adiabatic dissociation dynamics of Ar⋯I₂ (E, v) intermolecular vibrational levels probed using velocity-map imaging

Camille Makarem, Richard A. Loomis

J. Chem. Phys. 159, 104305 (2023)

https://doi.org/10.1063/5.0166512

Published: September 2023

View article titled, Non-adiabatic dissociation dynamics of Ar⋯I2 (E, v) intermolecular vibrational levels probed using velocity-map imaging

Includes: Supplementary data

Journal Articles

Application of machine-learning algorithms to predict the transport properties of Mie fluids

Justinas Šlepavičius, Alessandro Patti, James L. McDonagh, Carlos Avendaño

J. Chem. Phys. 159, 024127 (2023)

https://doi.org/10.1063/5.0151123

Published: July 2023

View article titled, Application of machine-learning algorithms to predict the transport properties of Mie fluids

Includes: Supplementary data

Journal Articles

AL4GAP: Active learning workflow for generating DFT-SCAN accurate machine-learning potentials for combinatorial molten salt mixtures

Jicheng Guo, Vanessa Woo, David A. Andersson, Nathaniel Hoyt, Mark Williamson, Ian Foster, Chris Benmore, Nicholas E. Jackson, Ganesh Sivaraman

J. Chem. Phys. 159, 024802 (2023)

https://doi.org/10.1063/5.0153021

Published: July 2023

View article titled, AL4GAP: Active learning workflow for generating DFT-SCAN accurate machine-learning potentials for combinatorial molten salt mixtures

Includes: Supplementary data

Journal Articles

Revised Enskog theory for Mie fluids: Prediction of diffusion coefficients, thermal diffusion coefficients, viscosities, and thermal conductivities

Vegard G. Jervell, Øivind Wilhelmsen

J. Chem. Phys. 158, 224101 (2023)

https://doi.org/10.1063/5.0149865

Published: June 2023

View article titled, Revised Enskog theory for Mie fluids: Prediction of diffusion coefficients, thermal diffusion coefficients, viscosities, and thermal conductivities

Includes: Supplementary data

Journal Articles

Unimolecular dissociation of C₆H₆–C₆H₅Cl, C₆H₆–C₆H₃Cl₃, and C₆H₆–C₆Cl₆ complexes using machine learning approach

Basudha Deb, S. R. Ngamwal Anal, Himashree Mahanta, Yogita, Amit Kumar Paul

J. Chem. Phys. 158, 194104 (2023)

https://doi.org/10.1063/5.0139864

Published: May 2023

View article titled, Unimolecular dissociation of C6H6–C6H5Cl, C6H6–C6H3Cl3, and C6H6–C6Cl6 complexes using machine learning approach

Journal Articles

Non-impact effects in the absorption spectra of HCl diluted in CO₂, air, and He: Measurements and predictions

Ha Tran, Gang Li, Ngoc Hoa Ngo, Volker Ebert

J. Chem. Phys. 158, 184301 (2023)

https://doi.org/10.1063/5.0147916

Published: May 2023

View article titled, Non-impact effects in the absorption spectra of HCl diluted in CO2, air, and He: Measurements and predictions

Journal Articles

Physically based equation of state for Mie ν-6 fluids

Anja Reimer, Thijs van Westen, Joachim Gross

J. Chem. Phys. 158, 164506 (2023)

https://doi.org/10.1063/5.0141856

Published: April 2023

View article titled, Physically based equation of state for Mie ν-6 fluids

Journal Articles

Energetic preference and topological constraint effects on the formation of DNA twisted toroidal bundles

Nhung T. T. Nguyen, Anh T. Ngo, Trinh X. Hoang

J. Chem. Phys. 158, 114904 (2023)

https://doi.org/10.1063/5.0134710

Published: March 2023

View article titled, Energetic preference and topological constraint effects on the formation of DNA twisted toroidal bundles

Includes: Supplementary data

Journal Articles

Classical density functional theory for interfacial properties of hydrogen, helium, deuterium, neon, and their mixtures

Morten Hammer, Gernot Bauer, Rolf Stierle, Joachim Gross, Øivind Wilhelmsen

J. Chem. Phys. 158, 104107 (2023)

https://doi.org/10.1063/5.0137226

Published: March 2023

View article titled, Classical density functional theory for interfacial properties of hydrogen, helium, deuterium, neon, and their mixtures

Includes: Supplementary data

Journal Articles

Equation of state for the Mie (λ_r,6) fluid with a repulsive exponent from 11 to 13

Sven Pohl, Robin Fingerhut, Monika Thol, Jadran Vrabec, Roland Span

J. Chem. Phys. 158, 084506 (2023)

https://doi.org/10.1063/5.0133412

Published: February 2023

View article titled, Equation of state for the Mie (λr,6) fluid with a repulsive exponent from 11 to 13

Includes: Supplementary data

Journal Articles

Finding the bulk viscosity of air from Rayleigh-Brillouin light scattering spectra

Domenico Bruno, Aldo Frezzotti, Seyed Hossein Jamali, Willem van de Water

J. Chem. Phys. 158, 031101 (2023)

https://doi.org/10.1063/5.0136837

Published: January 2023

View article titled, Finding the bulk viscosity of air from Rayleigh-Brillouin light scattering spectra

Journal Articles

Self-assembly and complex formation of amphiphilic star and bottle-brush block copolymers

Marco Krummenacher, Martin O. Steinhauser

J. Chem. Phys. 157, 154904 (2022)

https://doi.org/10.1063/5.0108479

Published: October 2022

View article titled, Self-assembly and complex formation of amphiphilic star and bottle-brush block copolymers

Journal Articles

Deriving force fields with a multiscale approach: From ab initio calculations to molecular-based equations of state

Emerson P. Lyra, Luís F. M. Franco

J. Chem. Phys. 157, 114107 (2022)

https://doi.org/10.1063/5.0109350

Published: September 2022

View article titled, Deriving force fields with a multiscale approach: From ab initio calculations to molecular-based equations of state

Includes: Supplementary data

Journal Articles

A classical model for three-body interactions in aqueous ionic systems

Kristina M. Herman, Anthony J. Stone, Sotiris S. Xantheas

J. Chem. Phys. 157, 024101 (2022)

https://doi.org/10.1063/5.0095739

Published: July 2022

View article titled, A classical model for three-body interactions in aqueous ionic systems

Includes: Supplementary data

Journal Articles

Ab initio development of generalized Lennard-Jones (Mie) force fields for predictions of thermodynamic properties in advanced molecular-based SAFT equations of state

Pierre J. Walker, Tianpu Zhao, Andrew J. Haslam, George Jackson

J. Chem. Phys. 156, 154106 (2022)

https://doi.org/10.1063/5.0087125

Published: April 2022

View article titled, Ab initio development of generalized Lennard-Jones (Mie) force fields for predictions of thermodynamic properties in advanced molecular-based SAFT equations of state

Includes: Supplementary data

Journal Articles

The He– H 3 + complex. I. Vibration-rotation-tunneling states and transition probabilities

Michael E. Harding, Filippo Lipparini, Jürgen Gauss, Dieter Gerlich, Stephan Schlemmer, Ad van der Avoird

J. Chem. Phys. 156, 144307 (2022)

https://doi.org/10.1063/5.0087357

Published: April 2022

View article titled, The He– H 3 + complex. I. Vibration-rotation-tunneling states and transition probabilities

Includes: Supplementary data

Journal Articles

Halogen bonding and rotational disorder in chlorine clathrate hydrate cages

David Ochoa-Resendiz, Antonio Gamboa-Suárez, Ramón Hernández-Lamoneda

J. Chem. Phys. 156, 124302 (2022)

https://doi.org/10.1063/5.0082604

Published: March 2022

View article titled, Halogen bonding and rotational disorder in chlorine clathrate hydrate cages

Journal Articles

Thermodynamic or density scaling of the electrical conductivity of molten salts

Kenneth R. Harris

J. Chem. Phys. 156, 054501 (2022)

https://doi.org/10.1063/5.0079796

Published: February 2022

View article titled, Thermodynamic or density scaling of the electrical conductivity of molten salts

Includes: Supplementary data

Journal Articles

Accurate thermodynamics of simple fluids and chain fluids based on first-order perturbation theory and second virial coefficients: uv-theory

Thijs van Westen, Joachim Gross

J. Chem. Phys. 155, 244501 (2021)

https://doi.org/10.1063/5.0073572

Published: December 2021

View article titled, Accurate thermodynamics of simple fluids and chain fluids based on first-order perturbation theory and second virial coefficients: uv-theory

Includes: Supplementary data

NARROW

Topics

Nuclear induction lineshape modeling via hybrid SDE and MD approach

Non-adiabatic dissociation dynamics of Ar⋯I₂ (E, v) intermolecular vibrational levels probed using velocity-map imaging

Application of machine-learning algorithms to predict the transport properties of Mie fluids

AL4GAP: Active learning workflow for generating DFT-SCAN accurate machine-learning potentials for combinatorial molten salt mixtures

Revised Enskog theory for Mie fluids: Prediction of diffusion coefficients, thermal diffusion coefficients, viscosities, and thermal conductivities

Unimolecular dissociation of C₆H₆–C₆H₅Cl, C₆H₆–C₆H₃Cl₃, and C₆H₆–C₆Cl₆ complexes using machine learning approach

Non-impact effects in the absorption spectra of HCl diluted in CO₂, air, and He: Measurements and predictions

Physically based equation of state for Mie ν-6 fluids

Energetic preference and topological constraint effects on the formation of DNA twisted toroidal bundles

Classical density functional theory for interfacial properties of hydrogen, helium, deuterium, neon, and their mixtures

Equation of state for the Mie (λ_r,6) fluid with a repulsive exponent from 11 to 13

Finding the bulk viscosity of air from Rayleigh-Brillouin light scattering spectra

Self-assembly and complex formation of amphiphilic star and bottle-brush block copolymers

Deriving force fields with a multiscale approach: From ab initio calculations to molecular-based equations of state

A classical model for three-body interactions in aqueous ionic systems

Ab initio development of generalized Lennard-Jones (Mie) force fields for predictions of thermodynamic properties in advanced molecular-based SAFT equations of state

The He– H 3 + complex. I. Vibration-rotation-tunneling states and transition probabilities

Halogen bonding and rotational disorder in chlorine clathrate hydrate cages

Thermodynamic or density scaling of the electrical conductivity of molten salts

Accurate thermodynamics of simple fluids and chain fluids based on first-order perturbation theory and second virial coefficients: uv-theory

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