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Volume 148, Issue 17

7 May 2018

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Cover Image

Cover Image

ISSN 0021-9606

EISSN 1089-7690

In this Issue

COMMUNICATIONS
ARTICLES
LETTERS TO THE EDITOR
- Errata

COMMUNICATIONS

Communication: Glass transition and melting lines of an ionic liquid

Thamires A. Lima; Luiz F. O. Faria; Vitor H. Paschoal; Mauro C. C. Ribeiro

J. Chem. Phys. 148, 171101 (2018) https://doi.org/10.1063/1.5030083

Abstract

View articletitled, Communication: Glass transition and melting lines of an ionic liquid

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Communication: xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3 and XYGJ-OS

Diptarka Hait; Martin Head-Gordon

J. Chem. Phys. 148, 171102 (2018) https://doi.org/10.1063/1.5031027

Abstract

View articletitled, Communication: xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3 and XYGJ-OS

Supplementary Material

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CHORUS

ARTICLES

Theoretical Methods and Algorithms

Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory

Tim Gould; Leeor Kronik; Stefano Pittalis

J. Chem. Phys. 148, 174101 (2018) https://doi.org/10.1063/1.5022832

Abstract

View articletitled, Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory

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Efficient propagation of the hierarchical equations of motion using the matrix product state method

Qiang Shi; Yang Xu; Yaming Yan; Meng Xu

J. Chem. Phys. 148, 174102 (2018) https://doi.org/10.1063/1.5026753

Abstract

View articletitled, Efficient propagation of the hierarchical equations of motion using the matrix product state method

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A general mixture equation of state for double bonding carboxylic acids with $\geq$ 2 association sites

Bennett D. Marshall

J. Chem. Phys. 148, 174103 (2018) https://doi.org/10.1063/1.5024684

Abstract

View articletitled, A general mixture equation of state for double bonding carboxylic acids with <math xmlns="http://www.w3.org/1998/Math/MathML"><mo xmlns="">≥</mo></math>2 association sites

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Large deviation theory for the kinetics and energetics of turnover of enzyme catalysis in a chemiostatic flow

Biswajit Das; Gautam Gangopadhyay

J. Chem. Phys. 148, 174104 (2018) https://doi.org/10.1063/1.5011786

Abstract

View articletitled, Large deviation theory for the kinetics and energetics of turnover of enzyme catalysis in a chemiostatic flow

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Atoms, Molecules, and Clusters

Role of ultrafast dissociation in the fragmentation of chlorinated methanes

E. Kokkonen; K. Jänkälä; M. Patanen; W. Cao; M. Hrast; K. Bučar; M. Žitnik; M. Huttula

J. Chem. Phys. 148, 174301 (2018) https://doi.org/10.1063/1.5026720

Abstract

View articletitled, Role of ultrafast dissociation in the fragmentation of chlorinated methanes

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Enhancing thermoelectric properties through a three-terminal benzene molecule

Z. Sartipi; J. Vahedi

J. Chem. Phys. 148, 174302 (2018) https://doi.org/10.1063/1.5018345

Abstract

View articletitled, Enhancing thermoelectric properties through a three-terminal benzene molecule

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Doubly charged coronene clusters—Much smaller than previously observed

Masoomeh Mahmoodi-Darian; Stefan Raggl; Michael Renzler; Marcelo Goulart; Stefan E. Huber; Andreas Mauracher; Paul Scheier; Olof Echt

J. Chem. Phys. 148, 174303 (2018) https://doi.org/10.1063/1.5028393

Abstract

View articletitled, Doubly charged coronene clusters—Much smaller than previously observed

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Observation of photoassociation of ultracold sodium and cesium at the asymptote Na (3S_1/2) + Cs (6P_1/2)

Jizhou Wu; Wenliang Liu; Xiaofeng Wang; Jie Ma; Dan Li; Vladimir B. Sovkov; Liantuan Xiao; Suotang Jia

J. Chem. Phys. 148, 174304 (2018) https://doi.org/10.1063/1.5023330

Abstract

View articletitled, Observation of photoassociation of ultracold sodium and cesium at the asymptote Na (3S1/2) + Cs (6P1/2)

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Revisit the landscape of protonated water clusters H⁺(H₂O)_n with n = 10–17: An ab initio global search

Ruili Shi; Keyao Li; Yan Su; Lingli Tang; Xiaoming Huang; Linwei Sai; Jijun Zhao

J. Chem. Phys. 148, 174305 (2018) https://doi.org/10.1063/1.5026383

Abstract

View articletitled, Revisit the landscape of protonated water clusters H+(H2O)n with n = 10–17: An ab initio global search

Supplementary Material

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Nascent energy distribution of the Criegee intermediate CH₂OO from direct dynamics calculations of primary ozonide dissociation

Mark Pfeifle; Yong-Tao Ma; Ahren W. Jasper; Lawrence B. Harding; William L. Hase; Stephen J. Klippenstein

J. Chem. Phys. 148, 174306 (2018) https://doi.org/10.1063/1.5028117

Abstract

View articletitled, Nascent energy distribution of the Criegee intermediate CH2OO from direct dynamics calculations of primary ozonide dissociation

Supplementary Material

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CHORUS

Z-dependence of mean excitation energies for second and third row atoms and their ions

Stephan P. A. Sauer; John R. Sabin; Jens Oddershede

J. Chem. Phys. 148, 174307 (2018) https://doi.org/10.1063/1.5027708

Abstract

View articletitled, Z-dependence of mean excitation energies for second and third row atoms and their ions

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High-resolution sub-Doppler infrared spectroscopy of atmospherically relevant Criegee precursor CH₂I radicals: CH₂ stretch vibrations and “charge-sloshing” dynamics

A. Kortyna; D. M. B. Lesko; D. J. Nesbitt

J. Chem. Phys. 148, 174308 (2018) https://doi.org/10.1063/1.5028287

Abstract

View articletitled, High-resolution sub-Doppler infrared spectroscopy of atmospherically relevant Criegee precursor CH2I radicals: CH2 stretch vibrations and “charge-sloshing” dynamics

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Valence and charge-transfer optical properties for some Si_nC_m (m, n $\leq$ 12) clusters: Comparing TD-DFT, complete-basis-limit EOMCC, and benchmarks from spectroscopy

Jesse J. Lutz; Xiaofeng F. Duan; Duminda S. Ranasinghe; Yifan Jin; Johannes T. Margraf; Ajith Perera; Larry W. Burggraf; Rodney J. Bartlett

J. Chem. Phys. 148, 174309 (2018) https://doi.org/10.1063/1.5022701

Abstract

View articletitled, Valence and charge-transfer optical properties for some SinCm (m, n <math xmlns="http://www.w3.org/1998/Math/MathML"><mo xmlns="">≤</mo></math> 12) clusters: Comparing TD-DFT, complete-basis-limit EOMCC, and benchmarks from spectroscopy

Supplementary Material

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Liquids, Glasses, and Crystals

Time correlation functions of simple liquids: A new insight on the underlying dynamical processes

Giovanni Garberoglio; Renzo Vallauri; Ubaldo Bafile

J. Chem. Phys. 148, 174501 (2018) https://doi.org/10.1063/1.5025120

Abstract

View articletitled, Time correlation functions of simple liquids: A new insight on the underlying dynamical processes

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Gas solubility in dilute solutions: A novel molecular thermodynamic perspective

Ariel A. Chialvo

J. Chem. Phys. 148, 174502 (2018) https://doi.org/10.1063/1.5023893

Abstract

View articletitled, Gas solubility in dilute solutions: A novel molecular thermodynamic perspective

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Glasses of three alkyl phosphates show a range of kinetic stabilities when prepared by physical vapor deposition

M. S. Beasley; M. Tylinski; Y. Z. Chua; C. Schick; M. D. Ediger

J. Chem. Phys. 148, 174503 (2018) https://doi.org/10.1063/1.5026505

Abstract

View articletitled, Glasses of three alkyl phosphates show a range of kinetic stabilities when prepared by physical vapor deposition

Supplementary Material

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CHORUS

Bulk viscosity of molecular fluids

Frederike Jaeger; Omar K. Matar; Erich A. Müller

J. Chem. Phys. 148, 174504 (2018) https://doi.org/10.1063/1.5022752

Abstract

View articletitled, Bulk viscosity of molecular fluids

Supplementary Material

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High-density equation of state for a two-dimensional Lennard-Jones solid

Kaihang Shi; Kai Gu; Yifan Shen; Deepti Srivastava; Erik E. Santiso; Keith E. Gubbins

J. Chem. Phys. 148, 174505 (2018) https://doi.org/10.1063/1.5029488

Abstract

View articletitled, High-density equation of state for a two-dimensional Lennard-Jones solid

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CHORUS

Surfaces, Interfaces, and Materials

2D-HB-Network at the air-water interface: A structural and dynamical characterization by means of ab initio and classical molecular dynamics simulations

Simone Pezzotti; Alessandra Serva; Marie-Pierre Gaigeot

J. Chem. Phys. 148, 174701 (2018) https://doi.org/10.1063/1.5018096

Abstract

View articletitled, 2D-HB-Network at the air-water interface: A structural and dynamical characterization by means of ab initio and classical molecular dynamics simulations

Supplementary Material

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Effects of surface motion and electron-hole pair excitations in CO₂ dissociation and scattering on Ni(100)

Xuan Luo; Xueyao Zhou; Bin Jiang

J. Chem. Phys. 148, 174702 (2018) https://doi.org/10.1063/1.5025029

Abstract

View articletitled, Effects of surface motion and electron-hole pair excitations in CO2 dissociation and scattering on Ni(100)

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Bias-induced conformational switching of supramolecular networks of trimesic acid at the solid-liquid interface

J. Ubink; M. Enache; M. Stöhr

J. Chem. Phys. 148, 174703 (2018) https://doi.org/10.1063/1.5017930

Abstract

View articletitled, Bias-induced conformational switching of supramolecular networks of trimesic acid at the solid-liquid interface

Supplementary Material

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Polymers and Soft Matter

Thermal conductivity and rectification in asymmetric archaeal lipid membranes

Sina Youssefian; Nima Rahbar; Steven Van Dessel

J. Chem. Phys. 148, 174901 (2018) https://doi.org/10.1063/1.5018589

Abstract

View articletitled, Thermal conductivity and rectification in asymmetric archaeal lipid membranes

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Orientational ordering of lamellar structures on closed surfaces

J. Pȩkalski; A. Ciach

J. Chem. Phys. 148, 174902 (2018) https://doi.org/10.1063/1.5026112

Abstract

View articletitled, Orientational ordering of lamellar structures on closed surfaces

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Hollow microgels squeezed in overcrowded environments

A. Scotti; M. Brugnoni; A. A. Rudov; J. E. Houston; I. I. Potemkin; W. Richtering

J. Chem. Phys. 148, 174903 (2018) https://doi.org/10.1063/1.5026100

Abstract

View articletitled, Hollow microgels squeezed in overcrowded environments

Supplementary Material

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Crystal nucleation and metastable bcc phase in charged colloids: A molecular dynamics study

Xinqiang Ji; Zhiwei Sun; Wenze Ouyang; Shenghua Xu

J. Chem. Phys. 148, 174904 (2018) https://doi.org/10.1063/1.5016235

Abstract

View articletitled, Crystal nucleation and metastable bcc phase in charged colloids: A molecular dynamics study

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Intradomain phase transitions in flexible block copolymers with self-aligning segments

Christopher J. Burke; Gregory M. Grason

J. Chem. Phys. 148, 174905 (2018) https://doi.org/10.1063/1.5025809

Abstract

View articletitled, Intradomain phase transitions in flexible block copolymers with self-aligning segments

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LETTERS TO THE EDITOR

Errata

Erratum: “Dissociation dynamics of 3- and 4-nitrotoluene radical cations: Coherently driven C–NO₂ bond homolysis” [J. Chem. Phys. 148, 134305 (2018)]

Derrick Ampadu Boateng; Gennady L. Gutsev; Puru Jena; Katharine Moore Tibbetts

J. Chem. Phys. 148, 179901 (2018) https://doi.org/10.1063/1.5036928

Extract

View articletitled, Erratum: “Dissociation dynamics of 3- and 4-nitrotoluene radical cations: Coherently driven C–NO2 bond homolysis” [J. Chem. Phys. 148, 134305 (2018)]

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COMMUNICATIONS

ARTICLES

Theoretical Methods and Algorithms

Atoms, Molecules, and Clusters

Liquids, Glasses, and Crystals

Surfaces, Interfaces, and Materials

Polymers and Soft Matter

LETTERS TO THE EDITOR

Errata

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