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Volume 148, Issue 7

21 February 2018

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Cover Image

ISSN 0021-9606

EISSN 1089-7690

In this Issue

COMMUNICATIONS
ARTICLES
LETTERS TO THE EDITOR
- Errata

COMMUNICATIONS

Communication: The electronic entropy of charged defect formation and its impact on thermochemical redox cycles

Stephan Lany

J. Chem. Phys. 148, 071101 (2018) https://doi.org/10.1063/1.5022176

Abstract

View articletitled, Communication: The electronic entropy of charged defect formation and its impact on thermochemical redox cycles

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CHORUS

ARTICLES

Theoretical Methods and Algorithms

Composite pulses in N-level systems with SU(2) symmetry and their geometrical representation on the Majorana sphere

H. Greener; H. Suchowski

J. Chem. Phys. 148, 074101 (2018) https://doi.org/10.1063/1.5013672

Abstract

View articletitled, Composite pulses in N-level systems with SU(2) symmetry and their geometrical representation on the Majorana sphere

Supplementary Material

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Optimization of long range potential interaction parameters in ion mobility spectrometry

Tianyang Wu; Joseph Derrick; Minal Nahin; Xi Chen; Carlos Larriba-Andaluz

J. Chem. Phys. 148, 074102 (2018) https://doi.org/10.1063/1.5016170

Abstract

View articletitled, Optimization of long range potential interaction parameters in ion mobility spectrometry

Supplementary Material

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Linear and non-linear infrared response of one-dimensional vibrational Holstein polarons in the anti-adiabatic limit: Optical and acoustical phonon models

Cyril Falvo

J. Chem. Phys. 148, 074103 (2018) https://doi.org/10.1063/1.5001698

Abstract

View articletitled, Linear and non-linear infrared response of one-dimensional vibrational Holstein polarons in the anti-adiabatic limit: Optical and acoustical phonon models

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Time-dependent density functional theory description of total photoabsorption cross sections

Bruno Nunes Cabral Tenorio; Marco Antonio Chaer Nascimento; Alexandre Braga Rocha

J. Chem. Phys. 148, 074104 (2018) https://doi.org/10.1063/1.5017126

Abstract

View articletitled, Time-dependent density functional theory description of total photoabsorption cross sections

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Semiclassical analysis of jm → j′m′ transitions in rotationally inelastic collisions in cell experiments

T. J. Price; A. P. Hickman

J. Chem. Phys. 148, 074105 (2018) https://doi.org/10.1063/1.4996877

Abstract

View articletitled, Semiclassical analysis of jm → j′m′ transitions in rotationally inelastic collisions in cell experiments

Supplementary Material

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CHORUS

Path integrals with higher order actions: Application to realistic chemical systems

Lachlan P. Lindoy; Gavin S. Huang; Meredith J. T. Jordan

J. Chem. Phys. 148, 074106 (2018) https://doi.org/10.1063/1.5000392

Abstract

View articletitled, Path integrals with higher order actions: Application to realistic chemical systems

Supplementary Material

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Electronic annealing Fermi operator expansion for DFT calculations on metallic systems

Jolyon Aarons; Chris-Kriton Skylaris

J. Chem. Phys. 148, 074107 (2018) https://doi.org/10.1063/1.5001340

Abstract

View articletitled, Electronic annealing Fermi operator expansion for DFT calculations on metallic systems

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Using monomer vibrational wavefunctions to compute numerically exact (12D) rovibrational levels of water dimer

Xiao-Gang Wang; Tucker Carrington, Jr.

J. Chem. Phys. 148, 074108 (2018) https://doi.org/10.1063/1.5020426

Abstract

View articletitled, Using monomer vibrational wavefunctions to compute numerically exact (12D) rovibrational levels of water dimer

Supplementary Material

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Cumulant expansions for measuring water exchange using diffusion MRI

Lipeng Ning; Markus Nilsson; Samo Lasič; Carl-Fredrik Westin; Yogesh Rathi

J. Chem. Phys. 148, 074109 (2018) https://doi.org/10.1063/1.5014044

Abstract

View articletitled, Cumulant expansions for measuring water exchange using diffusion MRI

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Origin of the size-dependence of the equilibrium van der Waals binding between nanostructures

Jianmin Tao; John P. Perdew; Hong Tang; Chandra Shahi

J. Chem. Phys. 148, 074110 (2018) https://doi.org/10.1063/1.5018572

Abstract

View articletitled, Origin of the size-dependence of the equilibrium van der Waals binding between nanostructures

Supplementary Material

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Quantum coherence in the reflection of above barrier wavepackets

Jakob Petersen; Eli Pollak

J. Chem. Phys. 148, 074111 (2018) https://doi.org/10.1063/1.5019221

Abstract

View articletitled, Quantum coherence in the reflection of above barrier wavepackets

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Quantifying entanglement of rotor chains using basis truncation: Application to dipolar endofullerene peapods

Tom Halverson; Dmitri Iouchtchenko; Pierre-Nicholas Roy

J. Chem. Phys. 148, 074112 (2018) https://doi.org/10.1063/1.5011769

Abstract

View articletitled, Quantifying entanglement of rotor chains using basis truncation: Application to dipolar endofullerene peapods

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Computing energy levels of CH₄, CHD₃, CH₃D, and CH₃F with a direct product basis and coordinates based on the methyl subsystem

Zhiqiang Zhao; Jun Chen; Zhaojun Zhang; Dong H. Zhang; Xiao-Gang Wang; Tucker Carrington, Jr.; Fabien Gatti

J. Chem. Phys. 148, 074113 (2018) https://doi.org/10.1063/1.5019323

Abstract

View articletitled, Computing energy levels of CH4, CHD3, CH3D, and CH3F with a direct product basis and coordinates based on the methyl subsystem

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Atoms, Molecules, and Clusters

Temperature dependence of dissociative electron attachment to bromo-chlorotoluene isomers: Competition between detachment of Cl⁻ and Br⁻

Masoomeh Mahmoodi-Darian; Stefan E. Huber; Andreas Mauracher; Michael Probst; Stephan Denifl; Paul Scheier; Tilmann D. Märk

J. Chem. Phys. 148, 074301 (2018) https://doi.org/10.1063/1.5013606

Abstract

View articletitled, Temperature dependence of dissociative electron attachment to bromo-chlorotoluene isomers: Competition between detachment of Cl− and Br−

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Monitoring polariton dynamics in the LHCII photosynthetic antenna in a microcavity by two-photon coincidence counting

Zhedong Zhang; Prasoon Saurabh; Konstantin E. Dorfman; Arunangshu Debnath; Shaul Mukamel

J. Chem. Phys. 148, 074302 (2018) https://doi.org/10.1063/1.5004432

Abstract

View articletitled, Monitoring polariton dynamics in the LHCII photosynthetic antenna in a microcavity by two-photon coincidence counting

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CHORUS

Long-lived transient anion of c-C₄F₈O

J. Kočišek; R. Janečková; J. Fedor

J. Chem. Phys. 148, 074303 (2018) https://doi.org/10.1063/1.5017478

Abstract

View articletitled, Long-lived transient anion of c-C4F8O

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Low-energy electron collisions with proline and pyrrolidine: A comparative study

Alessandra Souza Barbosa; Thiago Corrêa Freitas; M. H. F. Bettega

J. Chem. Phys. 148, 074304 (2018) https://doi.org/10.1063/1.5008748

Abstract

View articletitled, Low-energy electron collisions with proline and pyrrolidine: A comparative study

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Global potential energy surface of ground state singlet spin O₄

Tapan K. Mankodi; Upendra V. Bhandarkar; Bhalchandra P. Puranik

J. Chem. Phys. 148, 074305 (2018) https://doi.org/10.1063/1.5008973

Abstract

View articletitled, Global potential energy surface of ground state singlet spin O4

Supplementary Material

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Excited-state dissociation dynamics of phenol studied by a new time-resolved technique

Yen-Cheng Lin; Chin Lee; Shih-Huang Lee; Yin-Yu Lee; Yuan T. Lee; Chien-Ming Tseng; Chi-Kung Ni

J. Chem. Phys. 148, 074306 (2018) https://doi.org/10.1063/1.5016059

Abstract

View articletitled, Excited-state dissociation dynamics of phenol studied by a new time-resolved technique

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Formation and identification of borane radical anions isolated in solid argon

Meng-Yeh Lin; Tzu-Ping Huang; Chih-Hao Chin; Yu-Jong Wu

J. Chem. Phys. 148, 074307 (2018) https://doi.org/10.1063/1.5016869

Abstract

View articletitled, Formation and identification of borane radical anions isolated in solid argon

Supplementary Material

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Liquids, Glasses, and Crystals

Anhydrosaccharides—A new class of the fragile plastic crystals

Ewa Kamińska; Olga Madejczyk; Magdalena Tarnacka; Karolina Jurkiewicz; Kamila Wolnica; Wioleta Edyta Śmiszek-Lindert; Kamil Kamiński; Marian Paluch

J. Chem. Phys. 148, 074501 (2018) https://doi.org/10.1063/1.5011672

Abstract

View articletitled, Anhydrosaccharides—A new class of the fragile plastic crystals

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Molecular dynamics simulation for the test of calibrated OPLS-AA force field for binary liquid mixture of tri-iso-amyl phosphate and n-dodecane

Arya Das; Sk. Musharaf Ali

J. Chem. Phys. 148, 074502 (2018) https://doi.org/10.1063/1.5009900

Abstract

View articletitled, Molecular dynamics simulation for the test of calibrated OPLS-AA force field for binary liquid mixture of tri-iso-amyl phosphate and n-dodecane

Supplementary Material

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The hydrophilic-to-hydrophobic transition in glassy silica is driven by the atomic topology of its surface

Yingtian Yu; N. M. Anoop Krishnan; Morten M. Smedskjaer; Gaurav Sant; Mathieu Bauchy

J. Chem. Phys. 148, 074503 (2018) https://doi.org/10.1063/1.5010934

Abstract

View articletitled, The hydrophilic-to-hydrophobic transition in glassy silica is driven by the atomic topology of its surface

Supplementary Material

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CHORUS

Force fields for monovalent and divalent metal cations in TIP3P water based on thermodynamic and kinetic properties

Shavkat Mamatkulov; Nadine Schwierz

J. Chem. Phys. 148, 074504 (2018) https://doi.org/10.1063/1.5017694

Abstract

View articletitled, Force fields for monovalent and divalent metal cations in TIP3P water based on thermodynamic and kinetic properties

Supplementary Material

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Surfaces, Interfaces, and Materials

Magnetic moment and magnetic anisotropy of Ge₃Mn₅ thinfilms on Ge(111) substrate: A density functional study

H. K. Yuan; H. Cui; B. Liu; C. L. Tian; J. Z. Wang; A. L. Kuang; H. Chen

J. Chem. Phys. 148, 074701 (2018) https://doi.org/10.1063/1.5006535

Abstract

View articletitled, Magnetic moment and magnetic anisotropy of Ge3Mn5 thinfilms on Ge(111) substrate: A density functional study

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Adsorption of squaraine molecules to Au(111) and Ag(001) surfaces

Maike Luft; Boris Groß; Matthias Schulz; Arne Lützen; Manuela Schiek; Niklas Nilius

J. Chem. Phys. 148, 074702 (2018) https://doi.org/10.1063/1.5017826

Abstract

View articletitled, Adsorption of squaraine molecules to Au(111) and Ag(001) surfaces

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Thermodynamic properties of confined square-well fluids with multiple associating sites

Víctor M. Trejos; Jacqueline Quintana-H

J. Chem. Phys. 148, 074703 (2018) https://doi.org/10.1063/1.5009478

Abstract

View articletitled, Thermodynamic properties of confined square-well fluids with multiple associating sites

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Polymers and Soft Matter

Pressure effect on micellization of non-ionic surfactant Triton X-100

Yanis R. Espinosa; Ernesto R. Caffarena; Yanina Berrueta Martínez; J. Raúl Grigera

J. Chem. Phys. 148, 074901 (2018) https://doi.org/10.1063/1.5003358

Abstract

View articletitled, Pressure effect on micellization of non-ionic surfactant Triton X-100

Supplementary Material

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LETTERS TO THE EDITOR

Errata

Erratum: “Combining the ensemble and Franck-Condon approaches for calculating spectral shapes of molecules in solution” [J. Chem. Phys. 148, 024110 (2018)]

T. J. Zuehlsdorff; C. M. Isborn

J. Chem. Phys. 148, 079901 (2018) https://doi.org/10.1063/1.5024413

Extract

View articletitled, Erratum: “Combining the ensemble and Franck-Condon approaches for calculating spectral shapes of molecules in solution” [J. Chem. Phys. 148, 024110 (2018)]

Supplementary Material

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Erratum: “Driven similarity renormalization group: Third-order multireference perturbation theory” [J. Chem. Phys. 146, 124132 (2017)]

Chenyang Li; Francesco A. Evangelista

J. Chem. Phys. 148, 079902 (2018) https://doi.org/10.1063/1.5023904

Extract

View articletitled, Erratum: “Driven similarity renormalization group: Third-order multireference perturbation theory” [J. Chem. Phys. 146, 124132 (2017)]

Supplementary Material

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Erratum: “Towards numerically robust multireference theories: The driven similarity renormalization group truncated to one- and two-body operators” [J. Chem. Phys. 144, 164114 (2016)]

Chenyang Li; Francesco A. Evangelista

J. Chem. Phys. 148, 079903 (2018) https://doi.org/10.1063/1.5023493

Extract

View articletitled, Erratum: “Towards numerically robust multireference theories: The driven similarity renormalization group truncated to one- and two-body operators” [J. Chem. Phys. 144, 164114 (2016)]

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COMMUNICATIONS

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Atoms, Molecules, and Clusters

Liquids, Glasses, and Crystals

Surfaces, Interfaces, and Materials

Polymers and Soft Matter

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Errata

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