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Journal Articles

A local orientational order parameter for systems of interacting particles

Editor’s Pick
John Çamkıran, Fabian Parsch, Glenn D. Hibbard
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 091101 (2022)
https://doi.org/10.1063/5.0079985
Published: March 2022
View article titled, A local orientational order parameter for systems of interacting particles
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Journal Articles

Phase behavior of flexible and semiflexible polymers in solvents of varying quality

Jiarul Midya, Sergei A. Egorov, Kurt Binder, Arash Nikoubashman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 034902 (2019)
https://doi.org/10.1063/1.5110393
Published: July 2019
View article titled, Phase behavior of flexible and semiflexible polymers in solvents of varying quality
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Journal Articles

Bond cooperativity and ring formation in hydrogen fluoride thermodynamic properties: A two-density formalism framework

Amin Haghmoradi, Walter G. Chapman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 174503 (2019)
https://doi.org/10.1063/1.5079874
Published: May 2019
View article titled, Bond cooperativity and ring formation in hydrogen fluoride thermodynamic properties: A two-density formalism framework
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Journal Articles

Analytical energy gradients for ionized states using equation-of-motion coupled-cluster theory with spin-orbit coupling

Xiaojun Zhou, Zhanli Cao, Fan Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 154114 (2019)
https://doi.org/10.1063/1.5088639
Published: April 2019
View article titled, Analytical energy gradients for ionized states using equation-of-motion coupled-cluster theory with spin-orbit coupling
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Journal Articles

An accelerated united-atom molecular dynamics simulation on the fast crystallization of ring polyethylene melts

Katsumi Hagita, Susumu Fujiwara, Nobuyuki Iwaoka
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 074901 (2019)
https://doi.org/10.1063/1.5080332
Published: February 2019
View article titled, An accelerated united-atom molecular dynamics simulation on the fast crystallization of ring polyethylene melts
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Journal Articles

The role of chain-stiffness in lattice protein models: A replica-exchange Wang-Landau study

Alfred C.K. Farris, Guangjie Shi, Thomas Wüst, David P. Landau
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 125101 (2018)
https://doi.org/10.1063/1.5045482
Published: September 2018
View article titled, The role of chain-stiffness in lattice protein models: A replica-exchange Wang-Landau study
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Journal Articles

Stretching our understanding of C3: Experimental and theoretical spectroscopy of highly excited nν1 + mν3 states (n  ≤ 7 and m  ≤ 3)

Benjamin Schröder, Kirstin D. Doney, Peter Sebald, Dongfeng Zhao, Harold Linnartz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 014302 (2018)
https://doi.org/10.1063/1.5034092
Published: July 2018
View article titled, Stretching our understanding of C<sub>3</sub>: Experimental and theoretical spectroscopy of highly excited <em>nν</em><sub>1</sub> + <em>mν</em><sub>3</sub> states (<em>n</em>  ≤ 7 and <em>m</em>  ≤ 3)
Open the PDF for Stretching our understanding of C<sub>3</sub>: Experimental and theoretical spectroscopy of highly excited <em>nν</em><sub>1</sub> + <em>mν</em><sub>3</sub> states (<em>n</em>  ≤ 7 and <em>m</em>  ≤ 3) in another window
Includes: Supplementary data
Journal Articles

Decoding entangled transitions: Polyamorphism and stressed rigidity

Can Yildirim, Jean-Yves Raty, Matthieu Micoulaut
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 244505 (2018)
https://doi.org/10.1063/1.5034500
Published: June 2018
View article titled, Decoding entangled transitions: Polyamorphism and stressed rigidity
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Journal Articles

Molecular dynamics simulation of microwave heating of liquid monoethanolamine (MEA): An evaluation of existing force fields

N. D. Afify, M. B. Sweatman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 204513 (2018)
https://doi.org/10.1063/1.5022585
Published: May 2018
View article titled, Molecular dynamics simulation of microwave heating of liquid monoethanolamine (MEA): An evaluation of existing force fields
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Includes: Supplementary data
Journal Articles

Nearly defect-free dynamical models of disordered solids: The case of amorphous silicon

Raymond Atta-Fynn, Parthapratim Biswas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 204503 (2018)
https://doi.org/10.1063/1.5021813
Published: May 2018
View article titled, Nearly defect-free dynamical models of disordered solids: The case of amorphous silicon
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Journal Articles

Novel phases and superconductivity of tin sulfide compounds

Joseph M. Gonzalez, Kien Nguyen-Cong, Brad A. Steele, Ivan I. Oleynik
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 194701 (2018)
https://doi.org/10.1063/1.5018434
Published: May 2018
View article titled, Novel phases and superconductivity of tin sulfide compounds
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Journal Articles

Toward the detection of the triatomic negative ion SPN−: Spectroscopy and potential energy surfaces

Tarek Trabelsi, Majdi Hochlaf, Joseph S. Francisco
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 164305 (2018)
https://doi.org/10.1063/1.5029275
Published: April 2018
View article titled, Toward the detection of the triatomic negative ion SPN<sup>−</sup>: Spectroscopy and potential energy surfaces
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Includes: Supplementary data
Journal Articles

Comparison of single-ion molecular dynamics in common solvents

A. Muralidharan, L. R. Pratt, M. I. Chaudhari, S. B. Rempe
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 222821 (2018)
https://doi.org/10.1063/1.5023121
Published: March 2018
View article titled, Comparison of single-ion molecular dynamics in common solvents
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Includes: Supplementary data
Journal Articles

Dense colloidal mixtures in an external sinusoidal potential

R. F. Capellmann, A. Khisameeva, F. Platten, S. U. Egelhaaf
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 114903 (2018)
https://doi.org/10.1063/1.5013007
Published: March 2018
View article titled, Dense colloidal mixtures in an external sinusoidal potential
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Journal Articles

Analytical energy gradients for explicitly correlated wave functions. II. Explicitly correlated coupled cluster singles and doubles with perturbative triples corrections: CCSD(T)-F12

Werner Győrffy, Hans-Joachim Werner
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 114104 (2018)
https://doi.org/10.1063/1.5020436
Published: March 2018
View article titled, Analytical energy gradients for explicitly correlated wave functions. II. Explicitly correlated coupled cluster singles and doubles with perturbative triples corrections: CCSD(T)-F12
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Includes: Supplementary data
Journal Articles

Gaussian process regression to accelerate geometry optimizations relying on numerical differentiation

Gunnar Schmitz, Ove Christiansen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 241704 (2018)
https://doi.org/10.1063/1.5009347
Published: March 2018
View article titled, Gaussian process regression to accelerate geometry optimizations relying on numerical differentiation
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Journal Articles

Structure and atomic correlations in molecular systems probed by XAS reverse Monte Carlo refinement

Andrea Di Cicco, Fabio Iesari, Angela Trapananti, Paola D’Angelo, Adriano Filipponi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 094307 (2018)
https://doi.org/10.1063/1.5013660
Published: March 2018
View article titled, Structure and atomic correlations in molecular systems probed by XAS reverse Monte Carlo refinement
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Journal Articles

Thermodynamics of single polyethylene and polybutylene glycols with hydrogen-bonding ends: A transition from looped to open conformations

Eunsang Lee, Wolfgang Paul
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 084905 (2018)
https://doi.org/10.1063/1.5017698
Published: February 2018
View article titled, Thermodynamics of single polyethylene and polybutylene glycols with hydrogen-bonding ends: A transition from looped to open conformations
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Journal Articles

Semiexperimental and mass-dependent structures by the mixed regression method: Accurate equilibrium structure and failure of the Kraitchman method for ethynylcyclohexane

Natalja Vogt, Jean Demaison, Heinz Dieter Rudolph, Marcos Juanes, Jairo Fernández, Alberto Lesarri
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 064306 (2018)
https://doi.org/10.1063/1.5018053
Published: February 2018
View article titled, Semiexperimental and mass-dependent structures by the mixed regression method: Accurate equilibrium structure and failure of the Kraitchman method for ethynylcyclohexane
Open the PDF for Semiexperimental and mass-dependent structures by the mixed regression method: Accurate equilibrium structure and failure of the Kraitchman method for ethynylcyclohexane in another window
Includes: Supplementary data
Journal Articles

A comparison of choline:urea and choline:oxalic acid deep eutectic solvents at 338 K

Mark Gilmore, Leila M. Moura, Adam H. Turner, Małgorzata Swadźba-Kwaśny, Samantha K. Callear, Jade A. McCune, Oren A. Scherman, John D. Holbrey
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 193823 (2018)
https://doi.org/10.1063/1.5010246
Published: February 2018
View article titled, A comparison of choline:urea and choline:oxalic acid deep eutectic solvents at 338 K
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