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COMMUNICATIONS

Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory

Jordan J. Phillips; Dominika Zgid

J. Chem. Phys. 140, 241101 (2014) https://doi.org/10.1063/1.4884951

Abstract

View articletitled, Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory

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Communication: Relative diffusion in two dimensions: Breakdown of the standard diffusive model for simple liquids

Marek Litniewski; Jerzy Gorecki

J. Chem. Phys. 140, 241102 (2014) https://doi.org/10.1063/1.4885676

Abstract

View articletitled, Communication: Relative diffusion in two dimensions: Breakdown of the standard diffusive model for simple liquids

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Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)

Sebastian Wouters; Thomas Bogaerts; Pascal Van Der Voort; Veronique Van Speybroeck; Dimitri Van Neck

J. Chem. Phys. 140, 241103 (2014) https://doi.org/10.1063/1.4885815

Abstract

View articletitled, Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)

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ARTICLES

Theoretical Methods and Algorithms

Density functional theory based generalized effective fragment potential method

Kiet A. Nguyen; Ruth Pachter; Paul N. Day

J. Chem. Phys. 140, 244101 (2014) https://doi.org/10.1063/1.4883488

Abstract

View articletitled, Density functional theory based generalized effective fragment potential method

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Electronic correlation without double counting via a combination of spin projected Hartree-Fock and density functional theories

Alejandro J. Garza; Carlos A. Jiménez-Hoyos; Gustavo E. Scuseria

J. Chem. Phys. 140, 244102 (2014) https://doi.org/10.1063/1.4883491

Abstract

View articletitled, Electronic correlation without double counting via a combination of spin projected Hartree-Fock and density functional theories

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A stochastic reorganizational bath model for electronic energy transfer

Takatoshi Fujita; Joonsuk Huh; Alán Aspuru-Guzik

J. Chem. Phys. 140, 244103 (2014) https://doi.org/10.1063/1.4883862

Abstract

View articletitled, A stochastic reorganizational bath model for electronic energy transfer

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A new Gaussian MCTDH program: Implementation and validation on the levels of the water and glycine molecules

D. Skouteris; V. Barone

J. Chem. Phys. 140, 244104 (2014) https://doi.org/10.1063/1.4883677

Abstract

View articletitled, A new Gaussian MCTDH program: Implementation and validation on the levels of the water and glycine molecules

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A method of orbital analysis for large-scale first-principles simulations

Tsukuru Ohwaki; Minoru Otani; Taisuke Ozaki

J. Chem. Phys. 140, 244105 (2014) https://doi.org/10.1063/1.4884119

Abstract

View articletitled, A method of orbital analysis for large-scale first-principles simulations

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Elucidating the effects of adsorbent flexibility on fluid adsorption using simple models and flat-histogram sampling methods

Vincent K. Shen; Daniel W. Siderius

J. Chem. Phys. 140, 244106 (2014) https://doi.org/10.1063/1.4884124

Abstract

View articletitled, Elucidating the effects of adsorbent flexibility on fluid adsorption using simple models and flat-histogram sampling methods

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Efficient and accurate treatment of weak pairs in local CCSD(T) calculations. II. Beyond the ring approximation

Martin Schütz; Oliver Masur; Denis Usvyat

J. Chem. Phys. 140, 244107 (2014) https://doi.org/10.1063/1.4884156

Abstract

View articletitled, Efficient and accurate treatment of weak pairs in local CCSD(T) calculations. II. Beyond the ring approximation

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Dynamics of exciton-polaron transition in molecular assemblies: The variational approach

Vladimir Chorošajev; Andrius Gelzinis; Leonas Valkunas; Darius Abramavicius

J. Chem. Phys. 140, 244108 (2014) https://doi.org/10.1063/1.4884275

Abstract

View articletitled, Dynamics of exciton-polaron transition in molecular assemblies: The variational approach

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Variational nature of the frozen density energy in density-based energy decomposition analysis and its application to torsional potentials

Qin Wu

J. Chem. Phys. 140, 244109 (2014) https://doi.org/10.1063/1.4884961

Abstract

View articletitled, Variational nature of the frozen density energy in density-based energy decomposition analysis and its application to torsional potentials

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Development of three-dimensional site-site Smoluchowski-Vlasov equation and application to electrolyte solutions

Kento Kasahara; Hirofumi Sato

J. Chem. Phys. 140, 244110 (2014) https://doi.org/10.1063/1.4884386

Abstract

View articletitled, Development of three-dimensional site-site Smoluchowski-Vlasov equation and application to electrolyte solutions

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Improved master equation approach to quantum transport: From Born to self-consistent Born approximation

Jinshuang Jin; Jun Li; Yu Liu; Xin-Qi Li; YiJing Yan

J. Chem. Phys. 140, 244111 (2014) https://doi.org/10.1063/1.4884390

Abstract

View articletitled, Improved master equation approach to quantum transport: From Born to self-consistent Born approximation

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Equilibrium limit of thermal conduction and boundary scattering in nanostructures

Justin B. Haskins; Alper Kınacı; Cem Sevik; Tahir Çağın

J. Chem. Phys. 140, 244112 (2014) https://doi.org/10.1063/1.4884392

Abstract

View articletitled, Equilibrium limit of thermal conduction and boundary scattering in nanostructures

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Correlation functions for fully or partially state-resolved reactive scattering calculations

Uwe Manthe; Ralph Welsch

J. Chem. Phys. 140, 244113 (2014) https://doi.org/10.1063/1.4884716

Abstract

View articletitled, Correlation functions for fully or partially state-resolved reactive scattering calculations

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On-the-fly ab initio semiclassical dynamics: Identifying degrees of freedom essential for emission spectra of oligothiophenes

Marius Wehrle; Miroslav Šulc; Jiří Vaníček

J. Chem. Phys. 140, 244114 (2014) https://doi.org/10.1063/1.4884718

Abstract

View articletitled, On-the-fly ab initio semiclassical dynamics: Identifying degrees of freedom essential for emission spectra of oligothiophenes

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Control scheme of nonadiabatic transitions with the dynamical shift of potential curve crossing

Simona Scheit; Yasuki Arasaki; Kazuo Takatsuka

J. Chem. Phys. 140, 244115 (2014) https://doi.org/10.1063/1.4884784

Abstract

View articletitled, Control scheme of nonadiabatic transitions with the dynamical shift of potential curve crossing

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Long-time self-diffusion of charged spherical colloidal particles in parallel planar layers

Claudio Contreras-Aburto; César A. Báez; José M. Méndez-Alcaraz; Ramón Castañeda-Priego

J. Chem. Phys. 140, 244116 (2014) https://doi.org/10.1063/1.4884822

Abstract

View articletitled, Long-time self-diffusion of charged spherical colloidal particles in parallel planar layers

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Fragment transition density method to calculate electronic coupling for excitation energy transfer

Alexander A. Voityuk

J. Chem. Phys. 140, 244117 (2014) https://doi.org/10.1063/1.4884944

Abstract

View articletitled, Fragment transition density method to calculate electronic coupling for excitation energy transfer

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Three-body interactions in complex fluids: Virial coefficients from simulation finite-size effects

Douglas J. Ashton; Nigel B. Wilding

J. Chem. Phys. 140, 244118 (2014) https://doi.org/10.1063/1.4883718

Abstract

View articletitled, Three-body interactions in complex fluids: Virial coefficients from simulation finite-size effects

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Optimal driving of isothermal processes close to equilibrium

Marcus V. S. Bonança; Sebastian Deffner

J. Chem. Phys. 140, 244119 (2014) https://doi.org/10.1063/1.4885277

Abstract

View articletitled, Optimal driving of isothermal processes close to equilibrium

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Advanced Experimental Techniques

Equation of state of liquid mercury to 520 K and 7 GPa from acoustic velocity measurements

S. Ayrinhac; M. Gauthier; L. E. Bove; M. Morand; G. Le Marchand; F. Bergame; J. Philippe; F. Decremps

J. Chem. Phys. 140, 244201 (2014) https://doi.org/10.1063/1.4882695

Abstract

View articletitled, Equation of state of liquid mercury to 520 K and 7 GPa from acoustic velocity measurements

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Atoms, Molecules, and Clusters

Effects on calculated half-widths and shifts from the line coupling for asymmetric-top molecules

Q. Ma; C. Boulet; R. H. Tipping

J. Chem. Phys. 140, 244301 (2014) https://doi.org/10.1063/1.4883058

Abstract

View articletitled, Effects on calculated half-widths and shifts from the line coupling for asymmetric-top molecules

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Dynamics of gas phase Ne^* + NH₃ and Ne^* + ND₃ Penning ionisation at low temperatures

Justin Jankunas; Benjamin Bertsche; Krzysztof Jachymski; Michał Hapka; Andreas Osterwalder

J. Chem. Phys. 140, 244302 (2014) https://doi.org/10.1063/1.4883517

Abstract

View articletitled, Dynamics of gas phase Ne* + NH3 and Ne* + ND3 Penning ionisation at low temperatures

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Bimolecular reaction of CH₃ + CO in solid p-H₂: Infrared absorption of acetyl radical (CH₃CO) and CH₃-CO complex

Prasanta Das; Yuan-Pern Lee

J. Chem. Phys. 140, 244303 (2014) https://doi.org/10.1063/1.4883519

Abstract

View articletitled, Bimolecular reaction of CH3 + CO in solid p-H2: Infrared absorption of acetyl radical (CH3CO) and CH3-CO complex

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Photofragmentation, state interaction, and energetics of Rydberg and ion-pair states: Resonance enhanced multiphoton ionization of HI

Helgi Rafn Hróðmarsson; Huasheng Wang; Ágúst Kvaran

J. Chem. Phys. 140, 244304 (2014) https://doi.org/10.1063/1.4883900

Abstract

View articletitled, Photofragmentation, state interaction, and energetics of Rydberg and ion-pair states: Resonance enhanced multiphoton ionization of HI

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Laboratory study of nitrate photolysis in Antarctic snow. I. Observed quantum yield, domain of photolysis, and secondary chemistry

Carl Meusinger; Tesfaye A. Berhanu; Joseph Erbland; Joel Savarino; Matthew S. Johnson

J. Chem. Phys. 140, 244305 (2014) https://doi.org/10.1063/1.4882898

Abstract

View articletitled, Laboratory study of nitrate photolysis in Antarctic snow. I. Observed quantum yield, domain of photolysis, and secondary chemistry

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Laboratory study of nitrate photolysis in Antarctic snow. II. Isotopic effects and wavelength dependence

Tesfaye A. Berhanu; Carl Meusinger; Joseph Erbland; Rémy Jost; S. K. Bhattacharya; Matthew S. Johnson; Joël Savarino

J. Chem. Phys. 140, 244306 (2014) https://doi.org/10.1063/1.4882899

Abstract

View articletitled, Laboratory study of nitrate photolysis in Antarctic snow. II. Isotopic effects and wavelength dependence

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Understanding chemical reactions of CO₂ and its isoelectronic molecules with 1-butyl-3-methylimidazolium acetate by changing the nature of the cation: The case of CS₂ in 1-butyl-1-methylpyrrolidinium acetate studied by NMR spectroscopy and density functional theory calculations

M. Isabel Cabaço; Marcel Besnard; Fabián Vaca Chávez; Noël Pinaud; Pedro J. Sebastião; João A. P. Coutinho; Yann Danten

J. Chem. Phys. 140, 244307 (2014) https://doi.org/10.1063/1.4884820

Abstract

View articletitled, Understanding chemical reactions of CO2 and its isoelectronic molecules with 1-butyl-3-methylimidazolium acetate by changing the nature of the cation: The case of CS2 in 1-butyl-1-methylpyrrolidinium acetate studied by NMR spectroscopy and density functional theory calculations

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Zero kinetic energy photoelectron spectroscopy of triphenylene

Colin Harthcock; Jie Zhang; Wei Kong

J. Chem. Phys. 140, 244308 (2014) https://doi.org/10.1063/1.4884905

Abstract

View articletitled, Zero kinetic energy photoelectron spectroscopy of triphenylene

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Theoretical spectroscopic investigations of HNS^q and HSN^q (q = 0, +1, −1) in the gas phase

S. Ben Yaghlane; N.-E. Jaidane; C. E. Cotton; J. S. Francisco; M. M. Al Mogren; R. Linguerri; M. Hochlaf

J. Chem. Phys. 140, 244309 (2014) https://doi.org/10.1063/1.4883915

Abstract

View articletitled, Theoretical spectroscopic investigations of HNSq and HSNq (q = 0, +1, −1) in the gas phase

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Ab initio reaction pathways for photodissociation and isomerization of nitromethane on four singlet potential energy surfaces with three roaming paths

Miho Isegawa; Fengyi Liu; Satoshi Maeda; Keiji Morokuma

J. Chem. Phys. 140, 244310 (2014) https://doi.org/10.1063/1.4883916

Abstract

View articletitled, Ab initio reaction pathways for photodissociation and isomerization of nitromethane on four singlet potential energy surfaces with three roaming paths

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An exploration of the ozone dimer potential energy surface

Luis Miguel Azofra; Ibon Alkorta; Steve Scheiner

J. Chem. Phys. 140, 244311 (2014) https://doi.org/10.1063/1.4884962

Abstract

View articletitled, An exploration of the ozone dimer potential energy surface

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Xe₂ gerade Rydberg states observed in the afterglow of a microplasma by laser spectroscopy of |$a^3 {\rm \Sigma }_u^ + ( {1_u,O_u^ - })$| $a^{3} Σ_{u}^{+} (1_{u}, O_{u}^{-})$ absorption in the green (545–555 nm) and near-infrared (675–800 nm)

C. J. Wagner; T. C. Galvin; J. G. Eden

J. Chem. Phys. 140, 244312 (2014) https://doi.org/10.1063/1.4884606

Abstract

View articletitled, Xe2 gerade Rydberg states observed in the afterglow of a microplasma by laser spectroscopy of |$a^3 {\rm \Sigma }_u^ + ( {1_u,O_u^ - })$|<math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msup><mi>a</mi><mn>3</mn></msup><msubsup><mi>Σ</mi><mi>u</mi><mo>+</mo></msubsup><mrow><mo>(</mo><mrow><msub><mn>1</mn><mi>u</mi></msub><mo>,</mo><msubsup><mi>O</mi><mi>u</mi><mo>−</mo></msubsup></mrow><mo>)</mo></mrow></mrow></math> absorption in the green (545–555 nm) and near-infrared (675–800 nm)

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Density functional theory approach to gold-ligand interactions: Separating true effects from artifacts

Jessica V. Koppen; Michał Hapka; Marcin Modrzejewski; Małgorzata M. Szczęśniak; Grzegorz Chałasiński

J. Chem. Phys. 140, 244313 (2014) https://doi.org/10.1063/1.4885137

Abstract

View articletitled, Density functional theory approach to gold-ligand interactions: Separating true effects from artifacts

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High-pressure study of isoviolanthrone by Raman spectroscopy

Xiao-Miao Zhao; Qiao-Wei Huang; Jiang Zhang; Guo-Hua Zhong; Hai-Qing Lin; Xiao-Jia Chen

J. Chem. Phys. 140, 244314 (2014) https://doi.org/10.1063/1.4885142

Abstract

View articletitled, High-pressure study of isoviolanthrone by Raman spectroscopy

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Quantum dynamical study of the O(¹D) + CH₄ → CH₃ + OH atmospheric reaction

R. Ben Bouchrit; M. Jorfi; D. Ben Abdallah; N. Jaidane; M. González; B. Bussery-Honvault; P. Honvault

J. Chem. Phys. 140, 244315 (2014) https://doi.org/10.1063/1.4885276

Abstract

View articletitled, Quantum dynamical study of the O(1D) + CH4 → CH3 + OH atmospheric reaction

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Rotational spectrum of SO₃ and theoretical evidence for the formation of sixfold rotational energy-level clusters in its vibrational ground state

Daniel S. Underwood; Sergei N. Yurchenko; Jonathan Tennyson; Per Jensen

J. Chem. Phys. 140, 244316 (2014) https://doi.org/10.1063/1.4882865

Abstract

View articletitled, Rotational spectrum of SO3 and theoretical evidence for the formation of sixfold rotational energy-level clusters in its vibrational ground state

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Liquids, Glasses, and Crystals

Solid phase stability of a double-minimum interaction potential system

Ayumi Suematsu; Akira Yoshimori; Masafumi Saiki; Jun Matsui; Takashi Odagaki

J. Chem. Phys. 140, 244501 (2014) https://doi.org/10.1063/1.4884021

Abstract

View articletitled, Solid phase stability of a double-minimum interaction potential system

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Network analysis of proton transfer in liquid water

Roman Shevchuk; Noam Agmon; Francesco Rao

J. Chem. Phys. 140, 244502 (2014) https://doi.org/10.1063/1.4884455

Abstract

View articletitled, Network analysis of proton transfer in liquid water

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Resonant vibrational energy transfer in ice Ih

L. Shi; F. Li; J. L. Skinner

J. Chem. Phys. 140, 244503 (2014) https://doi.org/10.1063/1.4883913

Abstract

View articletitled, Resonant vibrational energy transfer in ice Ih

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Third and fourth virial coefficients for hard disks in narrow channels

K. K. Mon

J. Chem. Phys. 140, 244504 (2014) https://doi.org/10.1063/1.4884607

Abstract

View articletitled, Third and fourth virial coefficients for hard disks in narrow channels

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Spatial correlation between chemical and topological defects in vitreous silica: UV-resonance Raman study

M. Saito; F. D’Amico; F. Bencivenga; R. Cucini; A. Gessini; E. Principi; C. Masciovecchio

J. Chem. Phys. 140, 244505 (2014) https://doi.org/10.1063/1.4884155

Abstract

View articletitled, Spatial correlation between chemical and topological defects in vitreous silica: UV-resonance Raman study

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A different view of structure-making and structure-breaking in alkali halide aqueous solutions through x-ray absorption spectroscopy

Iradwikanari Waluyo; Dennis Nordlund; Uwe Bergmann; Daniel Schlesinger; Lars G. M. Pettersson; Anders Nilsson

J. Chem. Phys. 140, 244506 (2014) https://doi.org/10.1063/1.4881600

Abstract

View articletitled, A different view of structure-making and structure-breaking in alkali halide aqueous solutions through x-ray absorption spectroscopy

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Experimental verification of the high pressure crystal structures in NH₃BH₃

Yanping Huang; Xiaoli Huang; Zhonglong Zhao; Wenbo Li; Shuqing Jiang; Defang Duan; Kuo Bao; Qiang Zhou; Bingbing Liu; Tian Cui

J. Chem. Phys. 140, 244507 (2014) https://doi.org/10.1063/1.4884819

Abstract

View articletitled, Experimental verification of the high pressure crystal structures in NH3BH3

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The dynamic bulk modulus of three glass-forming liquids

Ditte Gundermann; Kristine Niss; Tage Christensen; Jeppe C. Dyre; Tina Hecksher

J. Chem. Phys. 140, 244508 (2014) https://doi.org/10.1063/1.4883736

Abstract

View articletitled, The dynamic bulk modulus of three glass-forming liquids

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Determining diffusion coefficients of ionic liquids by means of field cycling nuclear magnetic resonance relaxometry

D. Kruk; R. Meier; A. Rachocki; A. Korpała; R. K. Singh; E. A. Rössler

J. Chem. Phys. 140, 244509 (2014) https://doi.org/10.1063/1.4882064

Abstract

View articletitled, Determining diffusion coefficients of ionic liquids by means of field cycling nuclear magnetic resonance relaxometry

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Melting and phase transitions of nitrogen under high pressures and temperatures

Dane Tomasino; Zsolt Jenei; William Evans; Choong-Shik Yoo

J. Chem. Phys. 140, 244510 (2014) https://doi.org/10.1063/1.4885724

Abstract

View articletitled, Melting and phase transitions of nitrogen under high pressures and temperatures

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Evolution of ferroelectricity in tetrathiafulvalene-p-chloranil as a function of pressure and temperature

Armin Dengl; Rebecca Beyer; Tobias Peterseim; Tomislav Ivek; Gabriele Untereiner; Martin Dressel

J. Chem. Phys. 140, 244511 (2014) https://doi.org/10.1063/1.4884964

Abstract

View articletitled, Evolution of ferroelectricity in tetrathiafulvalene-p-chloranil as a function of pressure and temperature

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A molecular dynamics study of ambient and high pressure phases of silica: Structure and enthalpy variation with molar volume

Chitra Rajappa; S. Bhuvaneshwari Sringeri; Yashonath Subramanian; J. Gopalakrishnan

J. Chem. Phys. 140, 244512 (2014) https://doi.org/10.1063/1.4885141

Abstract

View articletitled, A molecular dynamics study of ambient and high pressure phases of silica: Structure and enthalpy variation with molar volume

Supplementary Material

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Depletion force in the infinite-dilution limit in a solvent of nonadditive hard spheres

Riccardo Fantoni; Andrés Santos

J. Chem. Phys. 140, 244513 (2014) https://doi.org/10.1063/1.4884353

Abstract

View articletitled, Depletion force in the infinite-dilution limit in a solvent of nonadditive hard spheres

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Glass transition of ionic liquids under high pressure

Mauro C. C. Ribeiro; Agílio A. H. Pádua; Margarida F. Costa Gomes

J. Chem. Phys. 140, 244514 (2014) https://doi.org/10.1063/1.4885361

Abstract

View articletitled, Glass transition of ionic liquids under high pressure

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Surfaces, Interfaces, and Materials

The excitonic effects in single and double-walled boron nitride nanotubes

Shudong Wang; Yunhai Li; Joanne Yip; Jinlan Wang

J. Chem. Phys. 140, 244701 (2014) https://doi.org/10.1063/1.4880726

Abstract

View articletitled, The excitonic effects in single and double-walled boron nitride nanotubes

Supplementary Material

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Adsorption and diffusion of colloidal Au nanoparticles at a liquid-vapor interface

Nitun N. Poddar; Jacques G. Amar

J. Chem. Phys. 140, 244702 (2014) https://doi.org/10.1063/1.4884022

Abstract

View articletitled, Adsorption and diffusion of colloidal Au nanoparticles at a liquid-vapor interface

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Coverage effect on reactivity can be more complicated than what you believe: H₂ dissociation on H-precovered Pd(111)

Y. M. Sun; W. Dong; X. H. Yan

J. Chem. Phys. 140, 244703 (2014) https://doi.org/10.1063/1.4883238

Abstract

View articletitled, Coverage effect on reactivity can be more complicated than what you believe: H2 dissociation on H-precovered Pd(111)

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Metal-phthalocyanine ordered layers on Au(110): Metal-dependent adsorption energy

Lorenzo Massimi; Marco Angelucci; Pierluigi Gargiani; Maria Grazia Betti; Silvia Montoro; Carlo Mariani

J. Chem. Phys. 140, 244704 (2014) https://doi.org/10.1063/1.4883735

Abstract

View articletitled, Metal-phthalocyanine ordered layers on Au(110): Metal-dependent adsorption energy

Supplementary Material

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Quantum coherent plasmon in silver nanowires: A real-time TDDFT study

Feizhi Ding; Emilie B. Guidez; Christine M. Aikens; Xiaosong Li

J. Chem. Phys. 140, 244705 (2014) https://doi.org/10.1063/1.4884388

Abstract

View articletitled, Quantum coherent plasmon in silver nanowires: A real-time TDDFT study

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Heterogeneous nucleation in solutions: Generalized Gibbs’ approach

Alexander S. Abyzov; Jürn W. P. Schmelzer

J. Chem. Phys. 140, 244706 (2014) https://doi.org/10.1063/1.4884395

Abstract

View articletitled, Heterogeneous nucleation in solutions: Generalized Gibbs’ approach

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First principles investigation of the initial stage of H-induced missing-row reconstruction of Pd(110) surface

Allan Abraham B. Padama; Hideaki Kasai

J. Chem. Phys. 140, 244707 (2014) https://doi.org/10.1063/1.4885143

Abstract

View articletitled, First principles investigation of the initial stage of H-induced missing-row reconstruction of Pd(110) surface

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Oxidation of carbynes: Signatures in infrared spectra

E. Cinquanta; N. Manini; L. Ravagnan; L. Caramella; G. Onida; P. Milani; P. Rudolf

J. Chem. Phys. 140, 244708 (2014) https://doi.org/10.1063/1.4884645

Abstract

View articletitled, Oxidation of carbynes: Signatures in infrared spectra

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Structural and orientation effects on electronic energy transfer between silicon quantum dots with dopants and with silver adsorbates

N. Vinson; H. Freitag; D. A. Micha

J. Chem. Phys. 140, 244709 (2014) https://doi.org/10.1063/1.4884350

Abstract

View articletitled, Structural and orientation effects on electronic energy transfer between silicon quantum dots with dopants and with silver adsorbates

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The gas-liquid surface tension of argon: A reconciliation between experiment and simulation

Florent Goujon; Patrice Malfreyt; Dominic J. Tildesley

J. Chem. Phys. 140, 244710 (2014) https://doi.org/10.1063/1.4885351

Abstract

View articletitled, The gas-liquid surface tension of argon: A reconciliation between experiment and simulation

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Polymers and Soft Matter

The dynamics of open precipitation tubes

V. Kaminker; J. Maselko; J. Pantaleone

J. Chem. Phys. 140, 244901 (2014) https://doi.org/10.1063/1.4882866

Abstract

View articletitled, The dynamics of open precipitation tubes

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New insights on the nature of two-dimensional polarons in semiconducting polymers: Infrared absorption in poly(3-hexylthiophene)

Christopher M. Pochas; Frank C. Spano

J. Chem. Phys. 140, 244902 (2014) https://doi.org/10.1063/1.4882696

Abstract

View articletitled, New insights on the nature of two-dimensional polarons in semiconducting polymers: Infrared absorption in poly(3-hexylthiophene)

Supplementary Material

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Topological effects on capsomer–polyion co-assembly

Ran Zhang; Per Linse

J. Chem. Phys. 140, 244903 (2014) https://doi.org/10.1063/1.4883056

Abstract

View articletitled, Topological effects on capsomer–polyion co-assembly

Supplementary Material

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NMR relaxation of the orientation of single segments in semiflexible dendrimers

Denis A. Markelov; Maxim Dolgushev; Yuli Ya. Gotlib; Alexander Blumen

J. Chem. Phys. 140, 244904 (2014) https://doi.org/10.1063/1.4884024

Abstract

View articletitled, NMR relaxation of the orientation of single segments in semiflexible dendrimers

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Two glass transitions in miscible polymer blends?

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

J. Chem. Phys. 140, 244905 (2014) https://doi.org/10.1063/1.4884123

Abstract

View articletitled, Two glass transitions in miscible polymer blends?

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Kinetics of phase separation in polymer mixtures: A molecular dynamics study

Awaneesh Singh; Sanjay Puri; Chandan Dasgupta

J. Chem. Phys. 140, 244906 (2014) https://doi.org/10.1063/1.4884824

Abstract

View articletitled, Kinetics of phase separation in polymer mixtures: A molecular dynamics study

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Statistical dynamics of classical systems: A self-consistent field approach

Douglas J. Grzetic; Robert A. Wickham; An-Chang Shi

J. Chem. Phys. 140, 244907 (2014) https://doi.org/10.1063/1.4884825

Abstract

View articletitled, Statistical dynamics of classical systems: A self-consistent field approach

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Mechanics of carbon nanotube scission under sonication

J. Stegen

J. Chem. Phys. 140, 244908 (2014) https://doi.org/10.1063/1.4884823

Abstract

View articletitled, Mechanics of carbon nanotube scission under sonication

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Biological Molecules and Networks

Curl flux, coherence, and population landscape of molecular systems: Nonequilibrium quantum steady state, energy (charge) transport, and thermodynamics

Z. D. Zhang; J. Wang

J. Chem. Phys. 140, 245101 (2014) https://doi.org/10.1063/1.4884125

Abstract

View articletitled, Curl flux, coherence, and population landscape of molecular systems: Nonequilibrium quantum steady state, energy (charge) transport, and thermodynamics

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LETTERS TO THE EDITOR

Comments

Comment on “Third order susceptibilities in supercooled liquids and the ‘box model’ theory versus experiments” [J. Chem. Phys. 140, 054508 (2014)]

Subarna Samanta; Ranko Richert

J. Chem. Phys. 140, 247101 (2014) https://doi.org/10.1063/1.4885370

Abstract

View articletitled, Comment on “Third order susceptibilities in supercooled liquids and the ‘box model’ theory versus experiments” [J. Chem. Phys. 140, 054508 (2014)]

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Response to “Comment on ‘Third order susceptibilities in supercooled liquids and the “box model” theory versus experiments’” [
J. Chem. Phys.

140
,
247101
(
2014
)]

R. M. Pick

J. Chem. Phys. 140, 247102 (2014) https://doi.org/10.1063/1.4885372

Abstract

View articletitled, Response to “Comment on ‘Third order susceptibilities in supercooled liquids and the “box model” theory versus experiments’” [<div class="source">J. Chem. Phys.</div> <div class="volume">140</div>, <div class="fpage">247101</div> (<div class="year">2014</div>)]

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Errata

Publisher's Note: “Photofragmentation spectra of halogenated methanes in the VUV photon energy range” [J. Chem. Phys. 140, 184307 (2014)]

Antonella Cartoni; Paola Bolognesi; Ettore Fainelli; Lorenzo Avaldi

J. Chem. Phys. 140, 249901 (2014) https://doi.org/10.1063/1.4884128

Extract

View articletitled, Publisher's Note: “Photofragmentation spectra of halogenated methanes in the VUV photon energy range” [J. Chem. Phys. 140, 184307 (2014)]

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Erratum: “Asymptotic expansion of two-electron integrals and its application to Coulomb and exchange lattice sums in metallic, semimetallic, and nonmetallic crystals” [J. Chem. Phys. 139, 184107 (2013)]

Tomonori Yamada; Ryan Brewster; So Hirata

J. Chem. Phys. 140, 249902 (2014) https://doi.org/10.1063/1.4885655

Extract

View articletitled, Erratum: “Asymptotic expansion of two-electron integrals and its application to Coulomb and exchange lattice sums in metallic, semimetallic, and nonmetallic crystals” [J. Chem. Phys. 139, 184107 (2013)]

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Erratum: “Interferometric background reduction for femtosecond stimulated Raman scattering loss spectroscopy” [J. Chem. Phys. 137, 174201 (2012)]

Sven Dobner; Carsten Cleff; Carsten Fallnich; Petra Groß

J. Chem. Phys. 140, 249903 (2014) https://doi.org/10.1063/1.4886393

Extract

View articletitled, Erratum: “Interferometric background reduction for femtosecond stimulated Raman scattering loss spectroscopy” [J. Chem. Phys. 137, 174201 (2012)]

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Issues

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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Comments

Errata

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