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PERSPECTIVES

Perspective: Dynamics of confined liquids

Ward H. Thompson

J. Chem. Phys. 149, 170901 (2018) https://doi.org/10.1063/1.5057759

Abstract

View articletitled, Perspective: Dynamics of confined liquids

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CHORUS

Broadband models and their consequences on line shape analysis in vibrational sum-frequency spectroscopy

Wei-Chen Yang; Dennis K. Hore

J. Chem. Phys. 149, 174703 (2018) https://doi.org/10.1063/1.5053128

Abstract

View articletitled, Broadband models and their consequences on line shape analysis in vibrational sum-frequency spectroscopy

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COMMUNICATIONS

Communication: Inside the water wheel: Intrinsic differences between hydrated tetraphenylphosphonium and tetraphenylborate ions

Mateusz Leśniewski; Maciej Śmiechowski

J. Chem. Phys. 149, 171101 (2018) https://doi.org/10.1063/1.5056237

Abstract

View articletitled, Communication: Inside the water wheel: Intrinsic differences between hydrated tetraphenylphosphonium and tetraphenylborate ions

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ARTICLES

Theoretical Methods and Algorithms

Gaussian-based multiconfiguration time-dependent Hartree: A two-layer approach. II. Application to vibrational energy transport in a molecular chain

P. Eisenbrandt; M. Ruckenbauer; S. Römer; I. Burghardt

J. Chem. Phys. 149, 174101 (2018) https://doi.org/10.1063/1.5053414

Abstract

View articletitled, Gaussian-based multiconfiguration time-dependent Hartree: A two-layer approach. II. Application to vibrational energy transport in a molecular chain

Supplementary Material

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Gaussian-based multiconfiguration time-dependent Hartree: A two-layer approach. III. Application to nonadiabatic dynamics in a charge transfer complex

P. Eisenbrandt; M. Ruckenbauer; I. Burghardt

J. Chem. Phys. 149, 174102 (2018) https://doi.org/10.1063/1.5053417

Abstract

View articletitled, Gaussian-based multiconfiguration time-dependent Hartree: A two-layer approach. III. Application to nonadiabatic dynamics in a charge transfer complex

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Quantum wavepacket method for state-to-state reactive cross sections in hyperspherical coordinates

Hailin Zhao; Xixi Hu; Daiqian Xie; Zhigang Sun

J. Chem. Phys. 149, 174103 (2018) https://doi.org/10.1063/1.5042066

Abstract

View articletitled, Quantum wavepacket method for state-to-state reactive cross sections in hyperspherical coordinates

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Molecular search with conformational change: One-dimensional discrete-state stochastic model

In Special Collection: Markov Models of Molecular Kinetics

Jaeoh Shin; Anatoly B. Kolomeisky

J. Chem. Phys. 149, 174104 (2018) https://doi.org/10.1063/1.5051035

Abstract

View articletitled, Molecular search with conformational change: One-dimensional discrete-state stochastic model

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CHORUS

Performance evaluation of the symmetrical quasi-classical dynamics method based on Meyer-Miller mapping Hamiltonian in the treatment of site-exciton models

Yu Xie; Jie Zheng; Zhenggang Lan

J. Chem. Phys. 149, 174105 (2018) https://doi.org/10.1063/1.5047002

Abstract

View articletitled, Performance evaluation of the symmetrical quasi-classical dynamics method based on Meyer-Miller mapping Hamiltonian in the treatment of site-exciton models

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Coupling of state-resolved rovibrational coarse-grain model for nitrogen to stochastic particle method for simulating internal energy excitation and dissociation

Erik Torres; Thierry E. Magin

J. Chem. Phys. 149, 174106 (2018) https://doi.org/10.1063/1.5030211

Abstract

View articletitled, Coupling of state-resolved rovibrational coarse-grain model for nitrogen to stochastic particle method for simulating internal energy excitation and dissociation

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Simple eigenvalue-self-consistent $\bar{Δ} G W_{}$

Vojtěch Vlček; Roi Baer; Eran Rabani; Daniel Neuhauser

J. Chem. Phys. 149, 174107 (2018) https://doi.org/10.1063/1.5042785

Abstract

View articletitled, Simple eigenvalue-self-consistent <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mover accent="true"><mrow><mi mathvariant="normal">Δ</mi></mrow><mo>¯</mo></mover></mrow><mi xmlns="">G</mi><msub xmlns=""><mrow><mi>W</mi></mrow><mrow><mn></mn></mrow></msub></math>

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CHORUS

Efficient calculation of (resonance) Raman spectra and excitation profiles with real-time propagation

Johann Mattiat; Sandra Luber

J. Chem. Phys. 149, 174108 (2018) https://doi.org/10.1063/1.5051250

Abstract

View articletitled, Efficient calculation of (resonance) Raman spectra and excitation profiles with real-time propagation

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Dynamics of polar polarizable rotors acted upon by unipolar electromagnetic pulses: From the sudden to the adiabatic regime

Marjan Mirahmadi; Burkhard Schmidt; Mallikarjun Karra; Bretislav Friedrich

J. Chem. Phys. 149, 174109 (2018) https://doi.org/10.1063/1.5051591

Abstract

View articletitled, Dynamics of polar polarizable rotors acted upon by unipolar electromagnetic pulses: From the sudden to the adiabatic regime

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Four-component relativistic range-separated density-functional theory: Short-range exchange local-density approximation

Julien Paquier; Julien Toulouse

J. Chem. Phys. 149, 174110 (2018) https://doi.org/10.1063/1.5049773

Abstract

View articletitled, Four-component relativistic range-separated density-functional theory: Short-range exchange local-density approximation

Supplementary Material

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Hierarchical visualization of materials space with graph convolutional neural networks

Tian Xie; Jeffrey C. Grossman

J. Chem. Phys. 149, 174111 (2018) https://doi.org/10.1063/1.5047803

Abstract

View articletitled, Hierarchical visualization of materials space with graph convolutional neural networks

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Monte Carlo explicitly correlated many-body Green’s function theory

Cole M. Johnson; Alexander E. Doran; Seiichiro L. Ten-no; So Hirata

J. Chem. Phys. 149, 174112 (2018) https://doi.org/10.1063/1.5054610

Abstract

View articletitled, Monte Carlo explicitly correlated many-body Green’s function theory

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CHORUS

Equation-of-motion coupled-cluster theory based on the 4-component Dirac–Coulomb(–Gaunt) Hamiltonian. Energies for single electron detachment, attachment, and electronically excited states

Avijit Shee; Trond Saue; Lucas Visscher; André Severo Pereira Gomes

J. Chem. Phys. 149, 174113 (2018) https://doi.org/10.1063/1.5053846

Abstract

View articletitled, Equation-of-motion coupled-cluster theory based on the 4-component Dirac–Coulomb(–Gaunt) Hamiltonian. Energies for single electron detachment, attachment, and electronically excited states

Supplementary Material

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Active learning in Gaussian process interpolation of potential energy surfaces

Elena Uteva; Richard S. Graham; Richard D. Wilkinson; Richard J. Wheatley

J. Chem. Phys. 149, 174114 (2018) https://doi.org/10.1063/1.5051772

Abstract

View articletitled, Active learning in Gaussian process interpolation of potential energy surfaces

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Electronic interactions do not affect electronic decoherence in the pure-dephasing limit

Bing Gu; Ignacio Franco

J. Chem. Phys. 149, 174115 (2018) https://doi.org/10.1063/1.5049710

Abstract

View articletitled, Electronic interactions do not affect electronic decoherence in the pure-dephasing limit

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CHORUS

Advanced Experimental Techniques

A magnetic guide to purify radical beams

Jutta Toscano; Christopher J. Rennick; Timothy P. Softley; Brianna R. Heazlewood

J. Chem. Phys. 149, 174201 (2018) https://doi.org/10.1063/1.5053656

Abstract

View articletitled, A magnetic guide to purify radical beams

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Optical saturation effects in intracavity Faraday modulation spectroscopy (INFAMOS)

Tomás H. P. Pinto; Michele Gianella; Grant A. D. Ritchie

J. Chem. Phys. 149, 174202 (2018) https://doi.org/10.1063/1.5040577

Abstract

View articletitled, Optical saturation effects in intracavity Faraday modulation spectroscopy (INFAMOS)

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Atoms, Molecules, and Clusters

Bond dissociation energy and electronic spectroscopy of Cr⁺(NH₃) and its isotopomers

Muhammad Affawn Ashraf; Justine Kozubal; Ricardo B. Metz

J. Chem. Phys. 149, 174301 (2018) https://doi.org/10.1063/1.5053691

Abstract

View articletitled, Bond dissociation energy and electronic spectroscopy of Cr+(NH3) and its isotopomers

Supplementary Material

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CHORUS

Conformer-specific photoionization and conformational stabilities of isobutanal revealed by one-photon mass-analyzed threshold ionization (MATI) spectroscopy

Yu Ran Lee; Myung Hwa Kim; Hong Lae Kim; Chan Ho Kwon

J. Chem. Phys. 149, 174302 (2018) https://doi.org/10.1063/1.5051682

Abstract

View articletitled, Conformer-specific photoionization and conformational stabilities of isobutanal revealed by one-photon mass-analyzed threshold ionization (MATI) spectroscopy

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Rate coefficients of the H + H₂O₂ → H₂ + HO₂ reaction on an accurate fundamental invariant-neural network potential energy surface

Xiaoxiao Lu; Qingyong Meng; Xingan Wang; Bina Fu; Dong H. Zhang

J. Chem. Phys. 149, 174303 (2018) https://doi.org/10.1063/1.5063613

Abstract

View articletitled, Rate coefficients of the H + H2O2 → H2 + HO2 reaction on an accurate fundamental invariant-neural network potential energy surface

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Unified theory of plasmon-induced resonance energy transfer and hot electron injection processes for enhanced photocurrent efficiency

In Special Collection: JCP Editors' Choice 2018

Xinyuan You; S. Ramakrishna; Tamar Seideman

J. Chem. Phys. 149, 174304 (2018) https://doi.org/10.1063/1.5050209

Abstract

View articletitled, Unified theory of plasmon-induced resonance energy transfer and hot electron injection processes for enhanced photocurrent efficiency

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Isotopic and symmetry breaking effects on phosphine spectra under H → D substitutions from ab initio variational calculations

Dominika Viglaska; Michael Rey; Andrei V. Nikitin; Vladimir G. Tyuterev

J. Chem. Phys. 149, 174305 (2018) https://doi.org/10.1063/1.5045525

Abstract

View articletitled, Isotopic and symmetry breaking effects on phosphine spectra under H → D substitutions from ab initio variational calculations

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Slow photoelectron velocity-map imaging of cold ${C_{7}}^{-}$ and ${C_{9}}^{-}$

Mark C. Babin; Jessalyn A. DeVine; Marissa L. Weichman; Daniel M. Neumark

J. Chem. Phys. 149, 174306 (2018) https://doi.org/10.1063/1.5054792

Abstract

View articletitled, Slow photoelectron velocity-map imaging of cold <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mrow><msub><mrow><mstyle mathvariant="sans-serif"><mi mathvariant="sans-serif">C</mi></mstyle></mrow><mrow><mn>7</mn></mrow></msub></mrow><mrow><mo>−</mo></mrow></msup></math> and <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mrow><msub><mrow><mstyle mathvariant="sans-serif"><mi mathvariant="sans-serif">C</mi></mstyle></mrow><mrow><mn>9</mn></mrow></msub></mrow><mrow><mo>−</mo></mrow></msup></math>

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Bond dissociation energies of FeSi, RuSi, OsSi, CoSi, RhSi, IrSi, NiSi, and PtSi

Andrew Sevy; Erick Tieu; Michael D. Morse

J. Chem. Phys. 149, 174307 (2018) https://doi.org/10.1063/1.5050934

Abstract

View articletitled, Bond dissociation energies of FeSi, RuSi, OsSi, CoSi, RhSi, IrSi, NiSi, and PtSi

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CHORUS

An ab initio investigation for elastic and electronically inelastic electron scattering from para-benzoquinone

R. F. da Costa; J. C. Ruivo; F. Kossoski; M. T. do N. Varella; M. H. F. Bettega; D. B. Jones; M. J. Brunger; M. A. P. Lima

J. Chem. Phys. 149, 174308 (2018) https://doi.org/10.1063/1.5050622

Abstract

View articletitled, An ab initio investigation for elastic and electronically inelastic electron scattering from para-benzoquinone

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Probing the predissociated levels of the S₁ state of acetylene via H-atom fluorescence and photofragment fluorescence action spectroscopy

Jun Jiang; Catherine A. Saladrigas; Trevor J. Erickson; Clare L. Keenan; Robert W. Field

J. Chem. Phys. 149, 174309 (2018) https://doi.org/10.1063/1.5045046

Abstract

View articletitled, Probing the predissociated levels of the S1 state of acetylene via H-atom fluorescence and photofragment fluorescence action spectroscopy

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CHORUS

Low frequency vibrational anharmonicity and nuclear spin effects of Cl^–(H₂) and Cl^–(D₂)

Steffen Spieler; Dennis F. Dinu; Pavol Jusko; Björn Bastian; Malcolm Simpson; Maren Podewitz; Klaus R. Liedl; Stephan Schlemmer; Sandra Brünken; Roland Wester

J. Chem. Phys. 149, 174310 (2018) https://doi.org/10.1063/1.5049680

Abstract

View articletitled, Low frequency vibrational anharmonicity and nuclear spin effects of Cl–(H2) and Cl–(D2)

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First vibrational investigations of N₂O–H₂O, N₂O–(H₂O)₂, and (N₂O)₂–H₂O complexes from the far to the near-infrared spectral region by neon matrix isolation and ab initio calculations

P. Soulard; M. Goubet; B. Tremblay

J. Chem. Phys. 149, 174311 (2018) https://doi.org/10.1063/1.5055298

Abstract

View articletitled, First vibrational investigations of N2O–H2O, N2O–(H2O)2, and (N2O)2–H2O complexes from the far to the near-infrared spectral region by neon matrix isolation and ab initio calculations

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Quantum dynamics study of rotational transitions of NCCN induced by He collision

Sanchit Kumar; Apoorv Kushwaha; T. J. Dhilip Kumar

J. Chem. Phys. 149, 174312 (2018) https://doi.org/10.1063/1.5058126

Abstract

View articletitled, Quantum dynamics study of rotational transitions of NCCN induced by He collision

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Power-law decay in the nonadiabatic photodissociation dynamics of alkali halides due to quantum wavepacket interference

Yuta Mizuno; Koji Hukushima

J. Chem. Phys. 149, 174313 (2018) https://doi.org/10.1063/1.5048957

Abstract

View articletitled, Power-law decay in the nonadiabatic photodissociation dynamics of alkali halides due to quantum wavepacket interference

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Structural evolution and bonding properties of ${BSi}_{n}^{- /}$ (n = 4–12) clusters: Size-selected anion photoelectron spectroscopy and theoretical calculations

Sheng-Jie Lu; Xi-Ling Xu; Guo-Jin Cao; Hong-Guang Xu; Wei-Jun Zheng

J. Chem. Phys. 149, 174314 (2018) https://doi.org/10.1063/1.5052559

Abstract

View articletitled, Structural evolution and bonding properties of <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mrow><msub><mrow><mtext>BSi</mtext></mrow><mrow><mtext>n</mtext></mrow></msub></mrow><mrow><mo>−</mo><mo>/</mo><mn mathvariant="bold"></mn></mrow></msup></math> (n = 4–12) clusters: Size-selected anion photoelectron spectroscopy and theoretical calculations

Supplementary Material

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Switching of binding site from nonpolar to polar ligands toward cationic benzonitrile revealed by infrared spectroscopy

Kuntal Chatterjee; Otto Dopfer

J. Chem. Phys. 149, 174315 (2018) https://doi.org/10.1063/1.5057430

Abstract

View articletitled, Switching of binding site from nonpolar to polar ligands toward cationic benzonitrile revealed by infrared spectroscopy

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Liquids, Glasses, and Crystals

Temperature dependence of the solid-liquid interface free energy of Ni and Al from molecular dynamics simulation of nucleation

Yang Sun; Feng Zhang; Huajing Song; Mikhail I. Mendelev; Cai-Zhuang Wang; Kai-Ming Ho

J. Chem. Phys. 149, 174501 (2018) https://doi.org/10.1063/1.5048781

Abstract

View articletitled, Temperature dependence of the solid-liquid interface free energy of Ni and Al from molecular dynamics simulation of nucleation

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CHORUS

The quantum mechanics-based polarizable force field for water simulations

Saber Naserifar; William A. Goddard, III

J. Chem. Phys. 149, 174502 (2018) https://doi.org/10.1063/1.5042658

Abstract

View articletitled, The quantum mechanics-based polarizable force field for water simulations

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CHORUS

Rotation and translation dynamics of coumarin 153 in choline chloride-based deep eutectic solvents

Adam H. Turner; Doseok Kim

J. Chem. Phys. 149, 174503 (2018) https://doi.org/10.1063/1.5038067

Abstract

View articletitled, Rotation and translation dynamics of coumarin 153 in choline chloride-based deep eutectic solvents

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Surfaces, Interfaces, and Materials

Inducing wetting morphologies and increased reactivities of small Au clusters on doped oxide supports

Nisha Mammen; Shobhana Narasimhan

J. Chem. Phys. 149, 174701 (2018) https://doi.org/10.1063/1.5053968

Abstract

View articletitled, Inducing wetting morphologies and increased reactivities of small Au clusters on doped oxide supports

Supplementary Material

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Six-dimensional quantum dynamics for the dissociative chemisorption of HCl on rigid Ag(111) on three potential energy surfaces with different density functionals

Tianhui Liu; Bina Fu; Dong H. Zhang

J. Chem. Phys. 149, 174702 (2018) https://doi.org/10.1063/1.5053827

Abstract

View articletitled, Six-dimensional quantum dynamics for the dissociative chemisorption of HCl on rigid Ag(111) on three potential energy surfaces with different density functionals

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Abnormal subsurface hydrogen diffusion behaviors in heterogeneous hydrogenation reactions

Feina Zhai; Yuanjie Li; Yongpeng Yang; Sisi Jiang; Xiangjian Shen

J. Chem. Phys. 149, 174704 (2018) https://doi.org/10.1063/1.5048533

Abstract

View articletitled, Abnormal subsurface hydrogen diffusion behaviors in heterogeneous hydrogenation reactions

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Effects of ensembles, ligand, and strain on adsorbate binding to alloy surfaces

Hao Li; Kihyun Shin; Graeme Henkelman

J. Chem. Phys. 149, 174705 (2018) https://doi.org/10.1063/1.5053894

Abstract

View articletitled, Effects of ensembles, ligand, and strain on adsorbate binding to alloy surfaces

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Surface free energy of a hard-sphere fluid at curved walls: Deviations from morphometric thermodynamics

Ruslan L. Davidchack; Brian B. Laird

J. Chem. Phys. 149, 174706 (2018) https://doi.org/10.1063/1.5053929

Abstract

View articletitled, Surface free energy of a hard-sphere fluid at curved walls: Deviations from morphometric thermodynamics

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Polymers and Soft Matter

Phase diagrams of multicomponent lipid vesicles: Effects of finite size and spherical geometry

Yongtian Luo; Lutz Maibaum

J. Chem. Phys. 149, 174901 (2018) https://doi.org/10.1063/1.5045499

Abstract

View articletitled, Phase diagrams of multicomponent lipid vesicles: Effects of finite size and spherical geometry

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Anomalous packing and dynamics of a polymer chain confined in a static porous environment

Zachary E. Dell; M. Muthukumar

J. Chem. Phys. 149, 174902 (2018) https://doi.org/10.1063/1.5043629

Abstract

View articletitled, Anomalous packing and dynamics of a polymer chain confined in a static porous environment

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CHORUS

A sequential nanopore-channel device for polymer separation

Martin Magill; Ed Waller; Hendrick W. de Haan

J. Chem. Phys. 149, 174903 (2018) https://doi.org/10.1063/1.5037449

Abstract

View articletitled, A sequential nanopore-channel device for polymer separation

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Conformationally averaged iterative Brownian dynamics simulations of semidilute polymer solutions

Charles D. Young; Michael Marvin; Charles E. Sing

J. Chem. Phys. 149, 174904 (2018) https://doi.org/10.1063/1.5041453

Abstract

View articletitled, Conformationally averaged iterative Brownian dynamics simulations of semidilute polymer solutions

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CHORUS

Importance of corners in fracture of highly crosslinked polymeric adhesives

Mark J. Stevens

J. Chem. Phys. 149, 174905 (2018) https://doi.org/10.1063/1.5055243

Abstract

View articletitled, Importance of corners in fracture of highly crosslinked polymeric adhesives

Supplementary Material

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CHORUS

Transport of particles driven by the traveling obstacle arrays

Wei-jing Zhu; Wei-rong Zhong; Jian-wen Xiong; Bao-quan Ai

J. Chem. Phys. 149, 174906 (2018) https://doi.org/10.1063/1.5049719

Abstract

View articletitled, Transport of particles driven by the traveling obstacle arrays

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Orientational dynamics of a heated Janus particle

Dipanjan Chakraborty

J. Chem. Phys. 149, 174907 (2018) https://doi.org/10.1063/1.5046059

Abstract

View articletitled, Orientational dynamics of a heated Janus particle

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Active microrheology in corrugated channels

Antonio M. Puertas; Paolo Malgaretti; Ignacio Pagonabarraga

J. Chem. Phys. 149, 174908 (2018) https://doi.org/10.1063/1.5048343

Abstract

View articletitled, Active microrheology in corrugated channels

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Nematic order in solutions of semiflexible polymers: Hairpins, elastic constants, and the nematic-smectic transition

Andrey Milchev; Sergei A. Egorov; Kurt Binder; Arash Nikoubashman

J. Chem. Phys. 149, 174909 (2018) https://doi.org/10.1063/1.5049630

Abstract

View articletitled, Nematic order in solutions of semiflexible polymers: Hairpins, elastic constants, and the nematic-smectic transition

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Ratchet-induced variations in bulk states of an active ideal gas

Jeroen Rodenburg; Siddharth Paliwal; Marjolein de Jager; Peter G. Bolhuis; Marjolein Dijkstra; René van Roij

J. Chem. Phys. 149, 174910 (2018) https://doi.org/10.1063/1.5048698

Abstract

View articletitled, Ratchet-induced variations in bulk states of an active ideal gas

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Biological Molecules and Networks

A topological order parameter for describing folding free energy landscapes of proteins

Pham Dang Lan; Maksim Kouza; Andrzej Kloczkowski; Mai Suan Li

J. Chem. Phys. 149, 175101 (2018) https://doi.org/10.1063/1.5050483

Abstract

View articletitled, A topological order parameter for describing folding free energy landscapes of proteins

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Water access and ligand dissociation at the binding site of proteins

Yoshiteru Yonetani

J. Chem. Phys. 149, 175102 (2018) https://doi.org/10.1063/1.5042491

Abstract

View articletitled, Water access and ligand dissociation at the binding site of proteins

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Issues

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PERSPECTIVES

COMMUNICATIONS

ARTICLES

Theoretical Methods and Algorithms

Advanced Experimental Techniques

Atoms, Molecules, and Clusters

Liquids, Glasses, and Crystals

Surfaces, Interfaces, and Materials

Polymers and Soft Matter

Biological Molecules and Networks

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