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COMMUNICATIONS

Communication: Angle-resolved thermal dissociative sticking of CH₄ on Pt(111): Further indication that rotation is a spectator to the gas-surface reaction dynamics

J. K. Navin; S. B. Donald; D. G. Tinney; G. W. Cushing; I. Harrison

J. Chem. Phys. 136, 061101 (2012) https://doi.org/10.1063/1.3685833

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Communication: Thermodynamics of condensed matter with strong pressure-energy correlations

Trond S. Ingebrigtsen; Lasse Bøhling; Thomas B. Schrøder; Jeppe C. Dyre

J. Chem. Phys. 136, 061102 (2012) https://doi.org/10.1063/1.3685804

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ARTICLES

Theoretical Methods and Algorithms

Accurate thermochemistry from a parameterized coupled-cluster singles and doubles model and a local pair natural orbital based implementation for applications to larger systems

Lee M. J. Huntington; Andreas Hansen; Frank Neese; Marcel Nooijen

J. Chem. Phys. 136, 064101 (2012) https://doi.org/10.1063/1.3682325

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Revised self-consistent continuum solvation in electronic-structure calculations

Oliviero Andreussi; Ismaila Dabo; Nicola Marzari

J. Chem. Phys. 136, 064102 (2012) https://doi.org/10.1063/1.3676407

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A neural network potential-energy surface for the water dimer based on environment-dependent atomic energies and charges

Tobias Morawietz; Vikas Sharma; Jörg Behler

J. Chem. Phys. 136, 064103 (2012) https://doi.org/10.1063/1.3682557

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Coherent control and time-dependent density functional theory: Towards creation of wave packets by ultrashort laser pulses

Shampa Raghunathan; Mathias Nest

J. Chem. Phys. 136, 064104 (2012) https://doi.org/10.1063/1.3682980

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Transient-time correlation function applied to mixed shear and elongational flows

Remco Hartkamp; Stefano Bernardi; B. D. Todd

J. Chem. Phys. 136, 064105 (2012) https://doi.org/10.1063/1.3684753

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Critical lines for an unequal size of molecules in a binary gas-liquid mixture around the van Laar point using the combination of the Tompa model and the van der Waals equation

Mustafa Gençaslan; Mustafa Keskin

J. Chem. Phys. 136, 064106 (2012) https://doi.org/10.1063/1.3683443

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Calculations of nonlinear response properties using the intermediate state representation and the algebraic-diagrammatic construction polarization propagator approach: Two-photon absorption spectra

S. Knippenberg; D. R. Rehn; M. Wormit; J. H. Starcke; I. L. Rusakova; A. B. Trofimov; A. Dreuw

J. Chem. Phys. 136, 064107 (2012) https://doi.org/10.1063/1.3682324

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Markov processes follow from the principle of maximum caliber

Hao Ge; Steve Pressé; Kingshuk Ghosh; Ken A. Dill

J. Chem. Phys. 136, 064108 (2012) https://doi.org/10.1063/1.3681941

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An excited state paired interacting orbital method

Isao Kawata; Hiroya Nitta

J. Chem. Phys. 136, 064109 (2012) https://doi.org/10.1063/1.3684233

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Vibronic coupling simulations for linear and nonlinear optical processes: Simulation results

Daniel W. Silverstein; Lasse Jensen

J. Chem. Phys. 136, 064110 (2012) https://doi.org/10.1063/1.3684235

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Vibronic coupling simulations for linear and nonlinear optical processes: Theory

Daniel W. Silverstein; Lasse Jensen

J. Chem. Phys. 136, 064111 (2012) https://doi.org/10.1063/1.3684236

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Density functional theory guided Monte Carlo simulations: Application to melting of Na₁₃

Satya Bulusu; René Fournier

J. Chem. Phys. 136, 064112 (2012) https://doi.org/10.1063/1.3684628

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First-order phase transitions in repulsive rigid k-mers on two-dimensional lattices

P. M. Pasinetti; F. Romá; A. J. Ramirez-Pastor

J. Chem. Phys. 136, 064113 (2012) https://doi.org/10.1063/1.3678312

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Survival of interacting Brownian particles in crowded one-dimensional environment

Artem Ryabov; Petr Chvosta

J. Chem. Phys. 136, 064114 (2012) https://doi.org/10.1063/1.3684954

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Far-from-equilibrium processes without net thermal exchange via energy sorting

Jose M. G. Vilar; J. Miguel Rubi

J. Chem. Phys. 136, 064115 (2012) https://doi.org/10.1063/1.3683441

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A generalized gradient approximation for exchange derived from the model potential of van Leeuwen and Baerends

Alex P. Gaiduk; Viktor N. Staroverov

J. Chem. Phys. 136, 064116 (2012) https://doi.org/10.1063/1.3684261

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State-to-state reaction probabilities within the quantum transition state framework

Ralph Welsch; Fermín Huarte-Larrañaga; Uwe Manthe

J. Chem. Phys. 136, 064117 (2012) https://doi.org/10.1063/1.3684631

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Advanced Experimental Techniques

Electromagnetically induced transparency spectroscopy

Asaf Eilam; Evgeny A. Shapiro; Moshe Shapiro

J. Chem. Phys. 136, 064201 (2012) https://doi.org/10.1063/1.3683159

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Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry

Gas-phase structures of neutral silicon clusters

Marko Haertelt; Jonathan T. Lyon; Pieterjan Claes; Jorg de Haeck; Peter Lievens; André Fielicke

J. Chem. Phys. 136, 064301 (2012) https://doi.org/10.1063/1.3682323

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Absorption by DNA single strands of adenine isolated in vacuo: The role of multiple chromophores

Lisbeth Munksgaard Nielsen; Sara Øvad Pedersen; Maj-Britt Suhr Kirketerp; Steen Brøndsted Nielsen

J. Chem. Phys. 136, 064302 (2012) https://doi.org/10.1063/1.3679444

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New determination of the adiabatic ionization potential of the BaOH radical from laser photoionization-molecular beam experiments and ab initio calculations

Maximiliano Rossa; Iván Cabanillas-Vidosa; Gustavo A. Pino; Juan C. Ferrero

J. Chem. Phys. 136, 064303 (2012) https://doi.org/10.1063/1.3682283

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B(1)¹Π state of KCs: High-resolution spectroscopy and description of low-lying energy levels

I. Birzniece; O. Nikolayeva; M. Tamanis; R. Ferber

J. Chem. Phys. 136, 064304 (2012) https://doi.org/10.1063/1.3683218

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Electronic spectroscopy of jet-cooled YbNH₃

Nicola M. Tonge; Cassandra A. Rusher; Nitika Bhalla; Luigi Varriale; Andrew M. Ellis

J. Chem. Phys. 136, 064305 (2012) https://doi.org/10.1063/1.3683220

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Molecular geometry of OC⋅⋅⋅AgI determined by broadband rotational spectroscopy and ab initio calculations

Susanna L. Stephens; Wataru Mizukami; David P. Tew; Nicholas R. Walker; Anthony C. Legon

J. Chem. Phys. 136, 064306 (2012) https://doi.org/10.1063/1.3683221

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Photoelectron spectroscopy of 1-nitropropane and 1-nitrobutane anions

Christopher L. Adams; Benjamin J. Knurr; J. Mathias Weber

J. Chem. Phys. 136, 064307 (2012) https://doi.org/10.1063/1.3683250

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The Jahn-Teller effect in ${CH}_{3} {Cl}^{+} (\tilde{X} {}^{2}E)$ ⁠: A combined high-resolution experimental measurement and ab initio theoretical study

Zhuo Shao; Hua Li; Shiyang Zhang; Juan Li; Zuyang Dai; Yuxiang Mo; Yong Jin Bae; Myung Soo Kim

J. Chem. Phys. 136, 064308 (2012) https://doi.org/10.1063/1.3679655

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Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation

Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. I. Structure and energetics

Florian Göltl; Jürgen Hafner

J. Chem. Phys. 136, 064501 (2012) https://doi.org/10.1063/1.3676408

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Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. II. Electronic structure and photoluminescence spectra

Florian Göltl; Jürgen Hafner

J. Chem. Phys. 136, 064502 (2012) https://doi.org/10.1063/1.3676409

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Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. III. Energetics and vibrational spectroscopy of adsorbates

Florian Göltl; Jürgen Hafner

J. Chem. Phys. 136, 064503 (2012) https://doi.org/10.1063/1.3676410

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Analysis of time resolved femtosecond and femtosecond/picosecond coherent anti-Stokes Raman spectroscopy: Application to toluene and Rhodamine 6G

Kai Niu; Soo-Y. Lee

J. Chem. Phys. 136, 064504 (2012) https://doi.org/10.1063/1.3682470

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Selective probe of the morphology and local vibrations at carbon nanoasperities

Toshihiko Fujimori (藤森利彦); Koki Urita (瓜田幸幾); David Tománek; Tomonori Ohba (大場友則); Isamu Moriguchi (森口勇); Morinobu Endo (遠藤守信); Katsumi Kaneko (金子克美)

J. Chem. Phys. 136, 064505 (2012) https://doi.org/10.1063/1.3682771

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Elucidation of spin echo small angle neutron scattering correlation functions through model studies

Chwen-Yang Shew; Wei-Ren Chen

J. Chem. Phys. 136, 064506 (2012) https://doi.org/10.1063/1.3678228

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First principles analysis of the initial oxidation of Si(001) and Si(111) surfaces terminated with H and CH₃

Huashan Li; Zhibin Lin; Zhigang Wu; Mark T. Lusk

J. Chem. Phys. 136, 064507 (2012) https://doi.org/10.1063/1.3682782

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Dynamics and efficiency of a self-propelled, diffusiophoretic swimmer

Benedikt Sabass; Udo Seifert

J. Chem. Phys. 136, 064508 (2012) https://doi.org/10.1063/1.3681143

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Time-resolved simultaneous polarized and depolarized light scattering system with high sensitivity to optical anisotropy: Application to phase separation of an optically isotropic liquid mixture

Takehito Koyama; Hajime Tanaka

J. Chem. Phys. 136, 064509 (2012) https://doi.org/10.1063/1.3682469

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Mechanism of OH radical hydration: A comparative computational study of liquid and supercritical solvent

Dorota Swiatla-Wojcik; Joanna Szala-Bilnik

J. Chem. Phys. 136, 064510 (2012) https://doi.org/10.1063/1.3683436

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Spontaneous tunneling and near-infrared-induced interconversion between the amino-hydroxy conformers of cytosine

Igor Reva; Maciej J. Nowak; Leszek Lapinski; Rui Fausto

J. Chem. Phys. 136, 064511 (2012) https://doi.org/10.1063/1.3683217

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Deep ultraviolet and visible crystalloluminescence of sodium chloride

Andrew J. Alexander

J. Chem. Phys. 136, 064512 (2012) https://doi.org/10.1063/1.3684548

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Dynamics near a liquid-liquid phase transition in a non-tetrahedral liquid: The case of gallium

Samuel Cajahuaringa; Maurice de Koning; Alex Antonelli

J. Chem. Phys. 136, 064513 (2012) https://doi.org/10.1063/1.3684550

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Commensurate-incommensurate transition of ⁴He adsorbed on a single C₆₀ molecule

Hyeondeok Shin; Yongkyung Kwon

J. Chem. Phys. 136, 064514 (2012) https://doi.org/10.1063/1.3685848

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Emerging dynamics in surfactant-based liquid mixtures: Octanoic acid/bis(2-ethylhexyl) amine systems

Pietro Calandra; Andrea Mandanici; Vincenzo Turco Liveri; Mikolaj Pochylski; Francesco Aliotta

J. Chem. Phys. 136, 064515 (2012) https://doi.org/10.1063/1.3684713

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Density functional theory study of CO₂ capture with transition metal oxides and hydroxides

Bo Zhang; Yuhua Duan; Karl Johnson

J. Chem. Phys. 136, 064516 (2012) https://doi.org/10.1063/1.3684901

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How Péclet number affects microstructure and transient cluster aggregation in sedimenting colloidal suspensions

A. Moncho-Jordá; A. A. Louis; J. T. Padding

J. Chem. Phys. 136, 064517 (2012) https://doi.org/10.1063/1.3685101

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Correlations in liquid water for the TIP3P-Ewald, TIP4P-2005, TIP5P-Ewald, and SWM4-NDP models

David J. Huggins

J. Chem. Phys. 136, 064518 (2012) https://doi.org/10.1063/1.3683447

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A model electronic Hamiltonian to study low-lying electronic states of [Fe(bpy)₃]²⁺ in aqueous solution

Satoru Iuchi

J. Chem. Phys. 136, 064519 (2012) https://doi.org/10.1063/1.3684239

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Aqueous solutions of divalent chlorides: Ions hydration shell and water structure

F. Bruni; S. Imberti; R. Mancinelli; M. A. Ricci

J. Chem. Phys. 136, 064520 (2012) https://doi.org/10.1063/1.3684633

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Surfaces, Interfaces, and Materials

The role of surface defects in multi-exciton generation of lead selenide and silicon semiconductor quantum dots

Heather M. Jaeger; Sean Fischer; Oleg V. Prezhdo

J. Chem. Phys. 136, 064701 (2012) https://doi.org/10.1063/1.3682559

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Mesoscopic analysis of Gibbs’ criterion for sessile nanodroplets on trapezoidal substrates

F. Dutka; M. Napiórkowski; S. Dietrich

J. Chem. Phys. 136, 064702 (2012) https://doi.org/10.1063/1.3682775

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Activation of water on the TiO₂ (110) surface: The case of Ti adatoms

Meng Miao; Yingchun Liu; Qi Wang; Tao Wu; Liping Huang; Keith E. Gubbins; Marco Buongiorno Nardelli

J. Chem. Phys. 136, 064703 (2012) https://doi.org/10.1063/1.3682781

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Electronic states and the influence of oxygen addition on the optical absorption behaviour of manganese phthalocyanine

R. Friedrich; T. Hahn; J. Kortus; M. Fronk; F. Haidu; G. Salvan; D. R. T. Zahn; M. Schlesinger; M. Mehring; F. Roth; B. Mahns; M. Knupfer

J. Chem. Phys. 136, 064704 (2012) https://doi.org/10.1063/1.3683253

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Local structural models of complex oxygen- and hydroxyl-rich GaP/InP(001) surfaces

Brandon C. Wood; Tadashi Ogitsu; Eric Schwegler

J. Chem. Phys. 136, 064705 (2012) https://doi.org/10.1063/1.3682768

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Graphene nanodots with intrinsically magnetic protrusions

Michael R. Philpott; Yoshiyuki Kawazoe

J. Chem. Phys. 136, 064706 (2012) https://doi.org/10.1063/1.3684900

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Iron-phthalocyanine molecular junction with high spin filter efficiency and negative differential resistance

Jing Huang; Ke Xu; Shulai Lei; Haibin Su; Shangfeng Yang; Qunxiang Li; Jinlong Yang

J. Chem. Phys. 136, 064707 (2012) https://doi.org/10.1063/1.3684551

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Functionality in single-molecule devices: Model calculations and applications of the inelastic electron tunneling signal in molecular junctions

L. K. Dash; H. Ness; M. J. Verstraete; R. W. Godby

J. Chem. Phys. 136, 064708 (2012) https://doi.org/10.1063/1.3684627

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Numerical approaches to determine the interface tension of curved interfaces from free energy calculations

A. Tröster; M. Oettel; B. Block; P. Virnau; K. Binder

J. Chem. Phys. 136, 064709 (2012) https://doi.org/10.1063/1.3685221

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Polymers and Complex Systems

How to impose stick boundary conditions in coarse-grained hydrodynamics of Brownian colloids and semi-flexible fiber rheology

Robert D. Groot

J. Chem. Phys. 136, 064901 (2012) https://doi.org/10.1063/1.3684752

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Lattice cluster theory of associating polymers. I. Solutions of linear telechelic polymer chains

Jacek Dudowicz; Karl F. Freed

J. Chem. Phys. 136, 064902 (2012) https://doi.org/10.1063/1.3681257

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Lattice cluster theory of associating polymers. II. Enthalpy and entropy of self-assembly and Flory-Huggins interaction parameter χ for solutions of telechelic molecules

Jacek Dudowicz; Karl F. Freed; Jack F. Douglas

J. Chem. Phys. 136, 064903 (2012) https://doi.org/10.1063/1.3681256

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Biological Molecules, Biopolymers, and Biological Systems

The role of structure in the nonlinear mechanics of cross-linked semiflexible polymer networks

Nicholas Agung Kurniawan; Søren Enemark; Raj Rajagopalan

J. Chem. Phys. 136, 065101 (2012) https://doi.org/10.1063/1.3682779

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Folding of small origamis

Jean Michel Arbona; Jean-Pierre Aimé; Juan Elezgaray

J. Chem. Phys. 136, 065102 (2012) https://doi.org/10.1063/1.3682472

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Kinetic pathways to peptide aggregation on surfaces: The effects of β-sheet propensity and surface attraction

Alex Morriss-Andrews; Joan-Emma Shea

J. Chem. Phys. 136, 065103 (2012) https://doi.org/10.1063/1.3682986

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Non-Hermitian exciton dynamics in a photosynthetic unit system

A. Thilagam

J. Chem. Phys. 136, 065104 (2012) https://doi.org/10.1063/1.3684654

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Polymer translocation in solid-state nanopores: Dependence of scaling behavior on pore dimensions and applied voltage

Christopher M. Edmonds; Yeny C. Hudiono; Amir G. Ahmadi; Peter J. Hesketh; Sankar Nair

J. Chem. Phys. 136, 065105 (2012) https://doi.org/10.1063/1.3682777

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Unzipping and binding of small interfering RNA with single walled carbon nanotube: A platform for small interfering RNA delivery

Mogurampelly Santosh; Swati Panigrahi; Dhananjay Bhattacharyya; A. K. Sood; Prabal K. Maiti

J. Chem. Phys. 136, 065106 (2012) https://doi.org/10.1063/1.3682780

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LETTERS TO THE EDITOR

Errata

Erratum: “Theoretical predictions of properties and gas-phase chromatography behaviour of bromides of group-5 elements Nb, Ta, and element 105, Db” [J. Chem. Phys. 136, 034308 (2012)]

V. Pershina; J. Anton

J. Chem. Phys. 136, 069901 (2012) https://doi.org/10.1063/1.3687340

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Issues

COMMUNICATIONS

ARTICLES

Theoretical Methods and Algorithms

Advanced Experimental Techniques

Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry

Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation

Surfaces, Interfaces, and Materials

Polymers and Complex Systems

Biological Molecules, Biopolymers, and Biological Systems

LETTERS TO THE EDITOR

Errata

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