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COMMUNICATIONS

Communication: A new paradigm for structure prediction in multicomponent systems

D. Schebarchov; D. J. Wales

J. Chem. Phys. 139, 221101 (2013) https://doi.org/10.1063/1.4843956

Abstract

View articletitled, Communication: A new paradigm for structure prediction in multicomponent systems

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Communication: Angular momentum alignment and fluorescence polarization of alkali atoms photodetached from helium nanodroplets

Alberto Hernando; J. Alberto Beswick; Nadine Halberstadt

J. Chem. Phys. 139, 221102 (2013) https://doi.org/10.1063/1.4843235

Abstract

View articletitled, Communication: Angular momentum alignment and fluorescence polarization of alkali atoms photodetached from helium nanodroplets

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Communication: Theoretical study of ThO for the electron electric dipole moment search

L. V. Skripnikov; A. N. Petrov; A. V. Titov

J. Chem. Phys. 139, 221103 (2013) https://doi.org/10.1063/1.4843955

Abstract

View articletitled, Communication: Theoretical study of ThO for the electron electric dipole moment search

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ARTICLES

Theoretical Methods and Algorithms

Tensor decomposition in post-Hartree–Fock methods. II. CCD implementation

Udo Benedikt; Karl-Heinz Böhm; Alexander A. Auer

J. Chem. Phys. 139, 224101 (2013) https://doi.org/10.1063/1.4833565

Abstract

View articletitled, Tensor decomposition in post-Hartree–Fock methods. II. CCD implementation

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Approaching the complete-basis limit with a truncated many-body expansion

Ryan M. Richard; Ka Un Lao; John M. Herbert

J. Chem. Phys. 139, 224102 (2013) https://doi.org/10.1063/1.4836637

Abstract

View articletitled, Approaching the complete-basis limit with a truncated many-body expansion

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Wavelet analysis of molecular dynamics: Efficient extraction of time-frequency information in ultrafast optical processes

Javier Prior; Enrique Castro; Alex W. Chin; Javier Almeida; Susana F. Huelga; Martin B. Plenio

J. Chem. Phys. 139, 224103 (2013) https://doi.org/10.1063/1.4837718

Abstract

View articletitled, Wavelet analysis of molecular dynamics: Efficient extraction of time-frequency information in ultrafast optical processes

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Orbital-free bond breaking via machine learning

John C. Snyder; Matthias Rupp; Katja Hansen; Leo Blooston; Klaus-Robert Müller; Kieron Burke

J. Chem. Phys. 139, 224104 (2013) https://doi.org/10.1063/1.4834075

Abstract

View articletitled, Orbital-free bond breaking via machine learning

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Double, Rydberg and charge transfer excitations from pairing matrix fluctuation and particle-particle random phase approximation

Yang Yang; Helen van Aggelen; Weitao Yang

J. Chem. Phys. 139, 224105 (2013) https://doi.org/10.1063/1.4834875

Abstract

View articletitled, Double, Rydberg and charge transfer excitations from pairing matrix fluctuation and particle-particle random phase approximation

Supplementary Material

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Ensemble simulations with discrete classical dynamics

Søren Toxvaerd

J. Chem. Phys. 139, 224106 (2013) https://doi.org/10.1063/1.4836615

Abstract

View articletitled, Ensemble simulations with discrete classical dynamics

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Domain of validity of the perturbative approach to femtosecond optical spectroscopy

Maxim F. Gelin; B. Jayachander Rao; Mathias Nest; Wolfgang Domcke

J. Chem. Phys. 139, 224107 (2013) https://doi.org/10.1063/1.4836636

Abstract

View articletitled, Domain of validity of the perturbative approach to femtosecond optical spectroscopy

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The weak-correlation limits of few-electron harmonium atoms

Jerzy Cioslowski

J. Chem. Phys. 139, 224108 (2013) https://doi.org/10.1063/1.4837179

Abstract

View articletitled, The weak-correlation limits of few-electron harmonium atoms

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The fluctuation-dissipation theorem for stochastic kinetics—Implications on genetic regulations

Ching-Cher Sanders Yan; Chao-Ping Hsu

J. Chem. Phys. 139, 224109 (2013) https://doi.org/10.1063/1.4837235

Abstract

View articletitled, The fluctuation-dissipation theorem for stochastic kinetics—Implications on genetic regulations

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Excited electronic states from a variational approach based on symmetry-projected Hartree–Fock configurations

Carlos A. Jiménez-Hoyos; R. Rodríguez-Guzmán; Gustavo E. Scuseria

J. Chem. Phys. 139, 224110 (2013) https://doi.org/10.1063/1.4840097

Abstract

View articletitled, Excited electronic states from a variational approach based on symmetry-projected Hartree–Fock configurations

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Time-dependent density functional theory quantum transport simulation in non-orthogonal basis

Yan Ho Kwok; Hang Xie; Chi Yung Yam; Xiao Zheng; Guan Hua Chen

J. Chem. Phys. 139, 224111 (2013) https://doi.org/10.1063/1.4840655

Abstract

View articletitled, Time-dependent density functional theory quantum transport simulation in non-orthogonal basis

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Criteria for the accuracy of small polaron quantum master equation in simulating excitation energy transfer dynamics

Hung-Tzu Chang; Pan-Pan Zhang; Yuan-Chung Cheng

J. Chem. Phys. 139, 224112 (2013) https://doi.org/10.1063/1.4840795

Abstract

View articletitled, Criteria for the accuracy of small polaron quantum master equation in simulating excitation energy transfer dynamics

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Atoms, Molecules, and Clusters

A new ab initio potential energy surface for the collisional excitation of HCN by para- and ortho-H₂

Otoniel Denis-Alpizar; Yulia Kalugina; Thierry Stoecklin; Mario Hernández Vera; François Lique

J. Chem. Phys. 139, 224301 (2013) https://doi.org/10.1063/1.4833676

Abstract

View articletitled, A new ab initio potential energy surface for the collisional excitation of HCN by para- and ortho-H2

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Anharmonic rovibrational calculations of singlet cyclic C₄ using a new ab initio potential and a quartic force field

Xiaohong Wang; Xinchuan Huang; Joel M. Bowman; Timothy J. Lee

J. Chem. Phys. 139, 224302 (2013) https://doi.org/10.1063/1.4837177

Abstract

View articletitled, Anharmonic rovibrational calculations of singlet cyclic C4 using a new ab initio potential and a quartic force field

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Approximate photochemical dynamics of azobenzene with reactive force fields

Yan Li; Bernd Hartke

J. Chem. Phys. 139, 224303 (2013) https://doi.org/10.1063/1.4837237

Abstract

View articletitled, Approximate photochemical dynamics of azobenzene with reactive force fields

Supplementary Material

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Rotational spectroscopy of pyridazine and its isotopologs from 235–360 GHz: Equilibrium structure and vibrational satellites

Brian J. Esselman; Brent K. Amberger; Joshua D. Shutter; Mitchell A. Daane; John F. Stanton; R. Claude Woods; Robert J. McMahon

J. Chem. Phys. 139, 224304 (2013) https://doi.org/10.1063/1.4832899

Abstract

View articletitled, Rotational spectroscopy of pyridazine and its isotopologs from 235–360 GHz: Equilibrium structure and vibrational satellites

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Ionic liquids from the bottom up: Local assembly motifs in [EMIM][BF₄] through cryogenic ion spectroscopy

Christopher J. Johnson; Joseph A. Fournier; Conrad T. Wolke; Mark A. Johnson

J. Chem. Phys. 139, 224305 (2013) https://doi.org/10.1063/1.4838475

Abstract

View articletitled, Ionic liquids from the bottom up: Local assembly motifs in [EMIM][BF4] through cryogenic ion spectroscopy

Supplementary Material

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The stability of S-states of unit-charge Coulomb three-body systems: From H⁻ to H₂⁺

Andrew W. King; Frank Longford; Hazel Cox

J. Chem. Phys. 139, 224306 (2013) https://doi.org/10.1063/1.4834036

Abstract

View articletitled, The stability of S-states of unit-charge Coulomb three-body systems: From H− to H2+

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Three-chain B_6n+14 cages as possible precursors for the syntheses of boron fullerenes

Haigang Lu; Si-Dian Li

J. Chem. Phys. 139, 224307 (2013) https://doi.org/10.1063/1.4839575

Abstract

View articletitled, Three-chain B6n+14 cages as possible precursors for the syntheses of boron fullerenes

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Combined photoelectron, collision-induced dissociation, and computational studies of parent and fragment anions of N-paranitrophenylsulfonylalanine and N-paranitrophenylalanine

Jason Lambert; Jing Chen; Angela Buonaugurio; Kit H. Bowen; Chi-Linh Do-Thanh; Yilin Wang; Michael D. Best; R. N. Compton; Thomas Sommerfeld

J. Chem. Phys. 139, 224308 (2013) https://doi.org/10.1063/1.4834675

Abstract

View articletitled, Combined photoelectron, collision-induced dissociation, and computational studies of parent and fragment anions of N-paranitrophenylsulfonylalanine and N-paranitrophenylalanine

Supplementary Material

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On the origin of high transient anisotropies: An exemplification in a Cd-porphyrin

Yu Liang; Melanie Klinger; Oliver Schalk; Andreas-Neil Unterreiner

J. Chem. Phys. 139, 224309 (2013) https://doi.org/10.1063/1.4840415

Abstract

View articletitled, On the origin of high transient anisotropies: An exemplification in a Cd-porphyrin

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Competition between abstraction and exchange channels in H + HCN reaction: Full-dimensional quantum dynamics

Bin Jiang; Hua Guo

J. Chem. Phys. 139, 224310 (2013) https://doi.org/10.1063/1.4840475

Abstract

View articletitled, Competition between abstraction and exchange channels in H + HCN reaction: Full-dimensional quantum dynamics

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Global reaction route mapping of isomerization pathways of exotic C₆H molecular species

Vikas; Gurpreet Kaur

J. Chem. Phys. 139, 224311 (2013) https://doi.org/10.1063/1.4840755

Abstract

View articletitled, Global reaction route mapping of isomerization pathways of exotic C6H molecular species

Supplementary Material

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Liquids, Glasses, and Crystals

Critical anomalies of alkaline fading of phenolphthalein in the critical solution of 2-butoxyethanol + water

Zhongyu Du; Handi Yin; Zhiguo Hao; Peizhu Zheng; Weiguo Shen

J. Chem. Phys. 139, 224501 (2013) https://doi.org/10.1063/1.4829901

Abstract

View articletitled, Critical anomalies of alkaline fading of phenolphthalein in the critical solution of 2-butoxyethanol + water

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Insights on cholinium- and piperazinium-based ionic liquids under external electric fields: A molecular dynamics study

Santiago Aparicio; Mert Atilhan; Nezih Pala

J. Chem. Phys. 139, 224502 (2013) https://doi.org/10.1063/1.4839635

Abstract

View articletitled, Insights on cholinium- and piperazinium-based ionic liquids under external electric fields: A molecular dynamics study

Supplementary Material

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Regimes of streaming potential in cylindrical nano-pores in presence of finite sized ions and charge induced thickening: An analytical approach

Aditya Bandopadhyay; Prakash Goswami; Suman Chakraborty

J. Chem. Phys. 139, 224503 (2013) https://doi.org/10.1063/1.4837195

Abstract

View articletitled, Regimes of streaming potential in cylindrical nano-pores in presence of finite sized ions and charge induced thickening: An analytical approach

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Revisiting dynamics near a liquid-liquid phase transition in Si and Ga: The fragile-to-strong transition

Samuel Cajahuaringa; Maurice de Koning; Alex Antonelli

J. Chem. Phys. 139, 224504 (2013) https://doi.org/10.1063/1.4843415

Abstract

View articletitled, Revisiting dynamics near a liquid-liquid phase transition in Si and Ga: The fragile-to-strong transition

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Surfaces, Interfaces, and Materials

Surface structures of binary mixtures of imidazolium-based ionic liquids using high-resolution Rutherford backscattering spectroscopy and time of flight secondary ion mass spectroscopy

Kaoru Nakajima; Motoki Miyashita; Motofumi Suzuki; Kenji Kimura

J. Chem. Phys. 139, 224701 (2013) https://doi.org/10.1063/1.4838376

Abstract

View articletitled, Surface structures of binary mixtures of imidazolium-based ionic liquids using high-resolution Rutherford backscattering spectroscopy and time of flight secondary ion mass spectroscopy

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Strain effect on the adsorption, diffusion, and molecular dissociation of hydrogen on Mg (0001) surface

Huaping Lei; Caizhuang Wang; Yongxin Yao; Yangang Wang; Myron Hupalo; Dan McDougall; Michael Tringides; Kaiming Ho

J. Chem. Phys. 139, 224702 (2013) https://doi.org/10.1063/1.4839595

Abstract

View articletitled, Strain effect on the adsorption, diffusion, and molecular dissociation of hydrogen on Mg (0001) surface

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Temperature dependence of the crystal-liquid interfacial free energy and the endpoint of the melting line

Vladimir G. Baidakov; Sergey P. Protsenko; Azat O. Tipeev

J. Chem. Phys. 139, 224703 (2013) https://doi.org/10.1063/1.4837695

Abstract

View articletitled, Temperature dependence of the crystal-liquid interfacial free energy and the endpoint of the melting line

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Binding and interlayer force in the near-contact region of two graphite slabs: Experiment and theory

Tim Gould; Ze Liu; Jefferson Zhe Liu; John F. Dobson; Quanshui Zheng; S. Lebègue

J. Chem. Phys. 139, 224704 (2013) https://doi.org/10.1063/1.4839615

Abstract

View articletitled, Binding and interlayer force in the near-contact region of two graphite slabs: Experiment and theory

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A first-principles study of structural and elastic properties of bulk SrRuO₃

Š. Masys; V. Jonauskas

J. Chem. Phys. 139, 224705 (2013) https://doi.org/10.1063/1.4840435

Abstract

View articletitled, A first-principles study of structural and elastic properties of bulk SrRuO3

Supplementary Material

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Parallel kinetic Monte Carlo simulation framework incorporating accurate models of adsorbate lateral interactions

Jens Nielsen; Mayeul d’Avezac; James Hetherington; Michail Stamatakis

J. Chem. Phys. 139, 224706 (2013) https://doi.org/10.1063/1.4840395

Abstract

View articletitled, Parallel kinetic Monte Carlo simulation framework incorporating accurate models of adsorbate lateral interactions

Supplementary Material

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High-resolution neutron diffraction study of CuNCN: New evidence of structure anomalies at low temperature

Philipp Jacobs; Andreas Houben; Andrei L. Tchougréeff; Richard Dronskowski

J. Chem. Phys. 139, 224707 (2013) https://doi.org/10.1063/1.4840555

Abstract

View articletitled, High-resolution neutron diffraction study of CuNCN: New evidence of structure anomalies at low temperature

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Spin-polarized hydrogen adsorbed on the surface of superfluid ⁴He

J. M. Marín; L. Vranješ Markić; J. Boronat

J. Chem. Phys. 139, 224708 (2013) https://doi.org/10.1063/1.4843375

Abstract

View articletitled, Spin-polarized hydrogen adsorbed on the surface of superfluid 4He

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Enantioselectivity of (321) chiral noble metal surfaces: A density functional theory study of lactate adsorption

J.-H. Franke; D. S. Kosov

J. Chem. Phys. 139, 224709 (2013) https://doi.org/10.1063/1.4839755

Abstract

View articletitled, Enantioselectivity of (321) chiral noble metal surfaces: A density functional theory study of lactate adsorption

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The relationship between local liquid density and force applied on a tip of atomic force microscope: A theoretical analysis for simple liquids

Ken-ichi Amano; Kazuhiro Suzuki; Takeshi Fukuma; Ohgi Takahashi; Hiroshi Onishi

J. Chem. Phys. 139, 224710 (2013) https://doi.org/10.1063/1.4839775

Abstract

View articletitled, The relationship between local liquid density and force applied on a tip of atomic force microscope: A theoretical analysis for simple liquids

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Fluid of Janus molecules between two walls: The solvation force

A. Patrykiejew; S. Sokołowski; Z. Sokołowska; Ja. Ilnytskyi

J. Chem. Phys. 139, 224711 (2013) https://doi.org/10.1063/1.4840715

Abstract

View articletitled, Fluid of Janus molecules between two walls: The solvation force

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Polymers and Soft Matter

Phase diagrams of block copolymer melts by dissipative particle dynamics simulations

Alexey A. Gavrilov; Yaroslav V. Kudryavtsev; Alexander V. Chertovich

J. Chem. Phys. 139, 224901 (2013) https://doi.org/10.1063/1.4837215

Abstract

View articletitled, Phase diagrams of block copolymer melts by dissipative particle dynamics simulations

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Dynamics of a polyelectrolyte in simple shear flow

Kandiledath Jayasree; Raj Kumar Manna; Debapriya Banerjee; P. B. Sunil Kumar

J. Chem. Phys. 139, 224902 (2013) https://doi.org/10.1063/1.4837218

Abstract

View articletitled, Dynamics of a polyelectrolyte in simple shear flow

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Some aspects of the orientational order distribution of flexible chains in a diblock mesophase

Cédric Lorthioir; Solo Randriamahefa; Bertrand Deloche

J. Chem. Phys. 139, 224903 (2013) https://doi.org/10.1063/1.4838375

Abstract

View articletitled, Some aspects of the orientational order distribution of flexible chains in a diblock mesophase

Supplementary Material

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A percolation-based model for the conductivity of nanofiber composites

Avik P. Chatterjee

J. Chem. Phys. 139, 224904 (2013) https://doi.org/10.1063/1.4840098

Abstract

View articletitled, A percolation-based model for the conductivity of nanofiber composites

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Structure factor of model bidisperse ferrofluids with relatively weak interparticle interactions

Ekaterina Novak; Elena Minina; Elena Pyanzina; Sofia Kantorovich; Alexey Ivanov

J. Chem. Phys. 139, 224905 (2013) https://doi.org/10.1063/1.4834635

Abstract

View articletitled, Structure factor of model bidisperse ferrofluids with relatively weak interparticle interactions

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The entropy of the rotational conformations of (poly)isoprene molecules and its relationship to rubber elasticity and temperature increase for moderate tensile or compressive strains

David E. Hanson; John L. Barber; Gopinath Subramanian

J. Chem. Phys. 139, 224906 (2013) https://doi.org/10.1063/1.4840096

Abstract

View articletitled, The entropy of the rotational conformations of (poly)isoprene molecules and its relationship to rubber elasticity and temperature increase for moderate tensile or compressive strains

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Biological Molecules and Networks

Volume properties and spectroscopy: A terahertz Raman investigation of hen egg white lysozyme

Paola Sassi; Stefania Perticaroli; Lucia Comez; Alessandra Giugliarelli; Marco Paolantoni; Daniele Fioretto; Assunta Morresi

J. Chem. Phys. 139, 225101 (2013) https://doi.org/10.1063/1.4838355

Abstract

View articletitled, Volume properties and spectroscopy: A terahertz Raman investigation of hen egg white lysozyme

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Molecular insight into conformational transmission of human P-glycoprotein

Shan-Yan Chang; Fu-Feng Liu; Xiao-Yan Dong; Yan Sun

J. Chem. Phys. 139, 225102 (2013) https://doi.org/10.1063/1.4832740

Abstract

View articletitled, Molecular insight into conformational transmission of human P-glycoprotein

Supplementary Material

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Structural flexibility of intrinsically disordered proteins induces stepwise target recognition

Nobu C. Shirai; Macoto Kikuchi

J. Chem. Phys. 139, 225103 (2013) https://doi.org/10.1063/1.4838476

Abstract

View articletitled, Structural flexibility of intrinsically disordered proteins induces stepwise target recognition

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The eigenmode perspective of NMR spin relaxation in proteins

Yury E. Shapiro; Eva Meirovitch

J. Chem. Phys. 139, 225104 (2013) https://doi.org/10.1063/1.4838436

Abstract

View articletitled, The eigenmode perspective of NMR spin relaxation in proteins

Supplementary Material

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Reorientation of the helix of the tryptophan-rich gp41W peptide from HIV-1 at interfaces

Gladys Matar; Emmanuel Benichou; Mehmet Nail Nasir; Yara El Harfouch; Pierre-François Brevet; Françoise Besson

J. Chem. Phys. 139, 225105 (2013) https://doi.org/10.1063/1.4841795

Abstract

View articletitled, Reorientation of the helix of the tryptophan-rich gp41W peptide from HIV-1 at interfaces

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LETTERS TO THE EDITOR

Errata

Publisher's Note: “Molecular recognition of DNA by ligands: Roughness and complexity of the free energy profile” [J. Chem. Phys. 139, 145102 (2013)]

Wenwei Zheng; Attilio Vittorio Vargiu; Mary A. Rohrdanz; Paolo Carloni; Cecilia Clementi

J. Chem. Phys. 139, 229901 (2013) https://doi.org/10.1063/1.4843495

Extract

View articletitled, Publisher's Note: “Molecular recognition of DNA by ligands: Roughness and complexity of the free energy profile” [J. Chem. Phys. 139, 145102 (2013)]

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Erratum: “MuSTAR MD: Multi-scale sampling using temperature accelerated and replica exchange molecular dynamics” [J. Chem. Phys. 139, 145105 (2013)]

Yu Yamamori; Akio Kitao

J. Chem. Phys. 139, 229902 (2013) https://doi.org/10.1063/1.4844235

Extract

View articletitled, Erratum: “MuSTAR MD: Multi-scale sampling using temperature accelerated and replica exchange molecular dynamics” [J. Chem. Phys. 139, 145105 (2013)]

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Erratum: “Unitary group adapted state-specific multi-reference coupled cluster theory: Formulation and pilot numerical applications” [J. Chem. Phys. 137, 024105 (2012)]

Rahul Maitra; Debalina Sinha; Debashis Mukherjee

J. Chem. Phys. 139, 229903 (2013) https://doi.org/10.1063/1.4847835

Extract

View articletitled, Erratum: “Unitary group adapted state-specific multi-reference coupled cluster theory: Formulation and pilot numerical applications” [J. Chem. Phys. 137, 024105 (2012)]

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Issues

COMMUNICATIONS

ARTICLES

Theoretical Methods and Algorithms

Atoms, Molecules, and Clusters

Liquids, Glasses, and Crystals

Surfaces, Interfaces, and Materials

Polymers and Soft Matter

Biological Molecules and Networks

LETTERS TO THE EDITOR

Errata

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