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COMMUNICATIONS

Communication: Calibration of a strong-correlation density functional on transition-metal atoms

Axel D. Becke

J. Chem. Phys. 138, 161101 (2013) https://doi.org/10.1063/1.4802982

Abstract

View articletitled, Communication: Calibration of a strong-correlation density functional on transition-metal atoms

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Communication: New approach for analysis of thermodiffusion coefficients in ternary mixtures

Aliaksandr Mialdun; Valentina Shevtsova

J. Chem. Phys. 138, 161102 (2013) https://doi.org/10.1063/1.4802987

Abstract

View articletitled, Communication: New approach for analysis of thermodiffusion coefficients in ternary mixtures

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Communication: Induced photoemission from nonadiabatic dynamics assisted by dynamical Stark effect

Yasuki Arasaki; Simona Scheit; Kazuo Takatsuka

J. Chem. Phys. 138, 161103 (2013) https://doi.org/10.1063/1.4803100

Abstract

View articletitled, Communication: Induced photoemission from nonadiabatic dynamics assisted by dynamical Stark effect

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Communication: Virial coefficients and demixing in highly asymmetric binary additive hard-sphere mixtures

Mariano López de Haro; Carlos F. Tejero; Andrés Santos

J. Chem. Phys. 138, 161104 (2013) https://doi.org/10.1063/1.4803097

Abstract

View articletitled, Communication: Virial coefficients and demixing in highly asymmetric binary additive hard-sphere mixtures

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ARTICLES

Theoretical Methods and Algorithms

Excitation energies and Stokes shifts from a restricted open-shell Kohn-Sham approach

Tim Kowalczyk; Takashi Tsuchimochi; Po-Ta Chen; Laken Top; Troy Van Voorhis

J. Chem. Phys. 138, 164101 (2013) https://doi.org/10.1063/1.4801790

Abstract

View articletitled, Excitation energies and Stokes shifts from a restricted open-shell Kohn-Sham approach

Supplementary Material

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Inverting pump-probe spectroscopy for state tomography of excitonic systems

Stephan Hoyer; K. Birgitta Whaley

J. Chem. Phys. 138, 164102 (2013) https://doi.org/10.1063/1.4800800

Abstract

View articletitled, Inverting pump-probe spectroscopy for state tomography of excitonic systems

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Analytic second derivatives of the energy in the fragment molecular orbital method

Hiroya Nakata; Takeshi Nagata; Dmitri G. Fedorov; Satoshi Yokojima; Kazuo Kitaura; Shinichiro Nakamura

J. Chem. Phys. 138, 164103 (2013) https://doi.org/10.1063/1.4800990

Abstract

View articletitled, Analytic second derivatives of the energy in the fragment molecular orbital method

Supplementary Material

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A local superbasin kinetic Monte Carlo method

Kristen A. Fichthorn; Yangzheng Lin

J. Chem. Phys. 138, 164104 (2013) https://doi.org/10.1063/1.4801869

Abstract

View articletitled, A local superbasin kinetic Monte Carlo method

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A natural orbital analysis of the long range behavior of chemical bonding and van der Waals interaction in singlet H₂: The issue of zero natural orbital occupation numbers

X. W. Sheng; Ł. M. Mentel; O. V. Gritsenko; E. J. Baerends

J. Chem. Phys. 138, 164105 (2013) https://doi.org/10.1063/1.4801431

Abstract

View articletitled, A natural orbital analysis of the long range behavior of chemical bonding and van der Waals interaction in singlet H2: The issue of zero natural orbital occupation numbers

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Surface hopping modeling of two-dimensional spectra

Roel Tempelaar; Cornelis P. van der Vegte; Jasper Knoester; Thomas L. C. Jansen

J. Chem. Phys. 138, 164106 (2013) https://doi.org/10.1063/1.4801519

Abstract

View articletitled, Surface hopping modeling of two-dimensional spectra

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An improved first-order mean spherical approximation theory for the square-shoulder fluid

S. P. Hlushak; P. A. Hlushak; A. Trokhymchuk

J. Chem. Phys. 138, 164107 (2013) https://doi.org/10.1063/1.4801659

Abstract

View articletitled, An improved first-order mean spherical approximation theory for the square-shoulder fluid

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Electron correlation dynamics in atoms and molecules

M. Nest; M. Ludwig; I. Ulusoy; T. Klamroth; P. Saalfrank

J. Chem. Phys. 138, 164108 (2013) https://doi.org/10.1063/1.4801867

Abstract

View articletitled, Electron correlation dynamics in atoms and molecules

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Linear response approximation to reference interaction site model self-consistent field explicitly including spatial electron density distribution. Free energy

D. Yokogawa

J. Chem. Phys. 138, 164109 (2013) https://doi.org/10.1063/1.4802001

Abstract

View articletitled, Linear response approximation to reference interaction site model self-consistent field explicitly including spatial electron density distribution. Free energy

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Equivalence of the Ehrenfest theorem and the fluid-rotor model for mixed quantum/classical theory of collisional energy transfer

Alexander Semenov; Dmitri Babikov

J. Chem. Phys. 138, 164110 (2013) https://doi.org/10.1063/1.4801430

Abstract

View articletitled, Equivalence of the Ehrenfest theorem and the fluid-rotor model for mixed quantum/classical theory of collisional energy transfer

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Stochastic evaluation of second-order Dyson self-energies

Soohaeng Yoo Willow; Kwang S. Kim; So Hirata

J. Chem. Phys. 138, 164111 (2013) https://doi.org/10.1063/1.4801862

Abstract

View articletitled, Stochastic evaluation of second-order Dyson self-energies

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Automatic, optimized interface placement in forward flux sampling simulations

Kai Kratzer; Axel Arnold; Rosalind J. Allen

J. Chem. Phys. 138, 164112 (2013) https://doi.org/10.1063/1.4801866

Abstract

View articletitled, Automatic, optimized interface placement in forward flux sampling simulations

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Efficient Bayesian estimation of Markov model transition matrices with given stationary distribution

Benjamin Trendelkamp-Schroer; Frank Noé

J. Chem. Phys. 138, 164113 (2013) https://doi.org/10.1063/1.4801325

Abstract

View articletitled, Efficient Bayesian estimation of Markov model transition matrices with given stationary distribution

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A full implementation of the response iteration scheme for density functional calculations

Eckhard Krotscheck; Michael Liebrecht

J. Chem. Phys. 138, 164114 (2013) https://doi.org/10.1063/1.4801943

Abstract

View articletitled, A full implementation of the response iteration scheme for density functional calculations

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Charge mobility in molecules: Charge fluxes from second derivatives of the molecular dipole

Daria Galimberti; Alberto Milani; Chiara Castiglioni

J. Chem. Phys. 138, 164115 (2013) https://doi.org/10.1063/1.4802009

Abstract

View articletitled, Charge mobility in molecules: Charge fluxes from second derivatives of the molecular dipole

Supplementary Material

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Improvements to Kramers turnover theory

Eli Pollak; Joachim Ankerhold

J. Chem. Phys. 138, 164116 (2013) https://doi.org/10.1063/1.4802010

Abstract

View articletitled, Improvements to Kramers turnover theory

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Line-mixing in absorption bands of linear molecules diluted in high-density rare gases: Measurements and modeling for OCS-He

Jeanna V. Buldyreva; Nikolai A. Gennadiev; Nikolai N. Filippov

J. Chem. Phys. 138, 164117 (2013) https://doi.org/10.1063/1.4802056

Abstract

View articletitled, Line-mixing in absorption bands of linear molecules diluted in high-density rare gases: Measurements and modeling for OCS-He

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Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H + CH₄ → H₂ + CH₃

Ralph Welsch; Uwe Manthe

J. Chem. Phys. 138, 164118 (2013) https://doi.org/10.1063/1.4802059

Abstract

View articletitled, Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H + CH4 → H2 + CH3

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Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. I. Hamiltonian matrix elements between internally contracted excited valence bond wave functions

Zhenhua Chen; Xun Chen; Wei Wu

J. Chem. Phys. 138, 164119 (2013) https://doi.org/10.1063/1.4801631

Abstract

View articletitled, Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. I. Hamiltonian matrix elements between internally contracted excited valence bond wave functions

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Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. II. An efficient algorithm for matrix elements and analytical energy gradients in VBSCF method

Zhenhua Chen; Xun Chen; Wei Wu

J. Chem. Phys. 138, 164120 (2013) https://doi.org/10.1063/1.4801632

Abstract

View articletitled, Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. II. An efficient algorithm for matrix elements and analytical energy gradients in VBSCF method

Supplementary Material

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Dissipative time-dependent quantum transport theory

Yu Zhang; Chi Yung Yam; GuanHua Chen

J. Chem. Phys. 138, 164121 (2013) https://doi.org/10.1063/1.4802592

Abstract

View articletitled, Dissipative time-dependent quantum transport theory

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Efficiently finding the minimum free energy path from steepest descent path

Changjun Chen; Yanzhao Huang; Xiaofeng Ji; Yi Xiao

J. Chem. Phys. 138, 164122 (2013) https://doi.org/10.1063/1.4799236

Abstract

View articletitled, Efficiently finding the minimum free energy path from steepest descent path

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An accurate expression for the rates of diffusion-influenced bimolecular reactions with long-range reactivity

Chang Yun Son; Jaehoon Kim; Ji-Hyun Kim; Jun Soo Kim; Sangyoub Lee

J. Chem. Phys. 138, 164123 (2013) https://doi.org/10.1063/1.4802584

Abstract

View articletitled, An accurate expression for the rates of diffusion-influenced bimolecular reactions with long-range reactivity

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Uniform electron gases. I. Electrons on a ring

Pierre-François Loos; Peter M. W. Gill

J. Chem. Phys. 138, 164124 (2013) https://doi.org/10.1063/1.4802589

Abstract

View articletitled, Uniform electron gases. I. Electrons on a ring

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Steady state conductance in a double quantum dot array: The nonequilibrium equation-of-motion Green function approach

Tal J. Levy; Eran Rabani

J. Chem. Phys. 138, 164125 (2013) https://doi.org/10.1063/1.4802752

Abstract

View articletitled, Steady state conductance in a double quantum dot array: The nonequilibrium equation-of-motion Green function approach

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Stochastic determination of effective Hamiltonian for the full configuration interaction solution of quasi-degenerate electronic states

Seiichiro Ten-no

J. Chem. Phys. 138, 164126 (2013) https://doi.org/10.1063/1.4802766

Abstract

View articletitled, Stochastic determination of effective Hamiltonian for the full configuration interaction solution of quasi-degenerate electronic states

Supplementary Material

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Advanced Experimental Techniques

DQ-DRENAR: A new NMR technique to measure site-resolved magnetic dipole-dipole interactions in multispin-1/2 systems: Theory and validation on crystalline phosphates

Jinjun Ren; Hellmut Eckert

J. Chem. Phys. 138, 164201 (2013) https://doi.org/10.1063/1.4801634

Abstract

View articletitled, DQ-DRENAR: A new NMR technique to measure site-resolved magnetic dipole-dipole interactions in multispin-1/2 systems: Theory and validation on crystalline phosphates

Supplementary Material

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Atoms, Molecules, and Clusters

Conformation-resolved UV spectra of Pb(II) complexes: A gas phase study of the sandwich structures [Pb(toluene)₂]²⁺ and [Pb(benzene)₂]²⁺

Lifu Ma; Tsukiko Takashima; Joseph Koka; Helen J. Kimber; Hazel Cox; Anthony J. Stace

J. Chem. Phys. 138, 164301 (2013) https://doi.org/10.1063/1.4801440

Abstract

View articletitled, Conformation-resolved UV spectra of Pb(II) complexes: A gas phase study of the sandwich structures [Pb(toluene)2]2+ and [Pb(benzene)2]2+

Supplementary Material

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Spectroscopy of the double minimum 3 ³Π_Ω electronic state of ³⁹K⁸⁵Rb

Jayita Banerjee; David Rahmlow; Ryan Carollo; Michael Bellos; Edward E. Eyler; Phillip L. Gould; William C. Stwalley

J. Chem. Phys. 138, 164302 (2013) https://doi.org/10.1063/1.4801441

Abstract

View articletitled, Spectroscopy of the double minimum 3 3ΠΩ electronic state of 39K85Rb

Supplementary Material

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An all-electron density functional theory study of the structure and properties of the neutral and singly charged M₁₂ and M₁₃ clusters: M = Sc–Zn

G. L. Gutsev; C. W. Weatherford; K. G. Belay; B. R. Ramachandran; P. Jena

J. Chem. Phys. 138, 164303 (2013) https://doi.org/10.1063/1.4799917

Abstract

View articletitled, An all-electron density functional theory study of the structure and properties of the neutral and singly charged M12 and M13 clusters: M = Sc–Zn

Supplementary Material

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Core hole screening and decay rates of double core ionized first row hydrides

L. Inhester; G. Groenhof; H. Grubmüller

J. Chem. Phys. 138, 164304 (2013) https://doi.org/10.1063/1.4801660

Abstract

View articletitled, Core hole screening and decay rates of double core ionized first row hydrides

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Exact quantum scattering calculations of transport properties: CH₂(⁠|$\tilde{X}^3$| ${\tilde{X}}^{3}$ B₁, |$\tilde{a}^1$| ${\tilde{a}}^{1}$ A₁)–helium

Paul J. Dagdigian; Millard H. Alexander

J. Chem. Phys. 138, 164305 (2013) https://doi.org/10.1063/1.4801789

Abstract

View articletitled, Exact quantum scattering calculations of transport properties: CH2(⁠|$\tilde{X}^3$|<math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mover accent="true"><mi>X</mi><mo>̃</mo></mover><mn>3</mn></msup></math>B1, |$\tilde{a}^1$|<math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mover accent="true"><mi>a</mi><mo>̃</mo></mover><mn>1</mn></msup></math>A1)–helium

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High accuracy ab initio studies of electron-densities for the ground state of Be-like atomic systems

J. Komasa; R. Słupski; K. Jankowski; J. Wasilewski; A. M. Teale

J. Chem. Phys. 138, 164306 (2013) https://doi.org/10.1063/1.4800766

Abstract

View articletitled, High accuracy ab initio studies of electron-densities for the ground state of Be-like atomic systems

Supplementary Material

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High-resolution electron spectroscopy of lanthanide (Ce, Pr, and Nd) complexes of cyclooctatetraene: The role of 4f electrons

Sudesh Kumari; Mourad Roudjane; Dilrukshi Hewage; Yang Liu; Dong-Sheng Yang

J. Chem. Phys. 138, 164307 (2013) https://doi.org/10.1063/1.4801787

Abstract

View articletitled, High-resolution electron spectroscopy of lanthanide (Ce, Pr, and Nd) complexes of cyclooctatetraene: The role of 4f electrons

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Prediction of ²D Rydberg energy levels of ⁶Li and ⁷Li based on very accurate quantum mechanical calculations performed with explicitly correlated Gaussian functions

Sergiy Bubin; Keeper L. Sharkey; Ludwik Adamowicz

J. Chem. Phys. 138, 164308 (2013) https://doi.org/10.1063/1.4801855

Abstract

View articletitled, Prediction of 2D Rydberg energy levels of 6Li and 7Li based on very accurate quantum mechanical calculations performed with explicitly correlated Gaussian functions

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Electronic spectroscopy of the HCCN radical

Masakazu Nakajima; Hitomi Toyoshima; Shigenori Sato; Kazunori Tanaka; Kennosuke Hoshina; Hiroshi Kohguchi; Yoshihiro Sumiyoshi; Yasuhiro Ohshima; Yasuki Endo

J. Chem. Phys. 138, 164309 (2013) https://doi.org/10.1063/1.4802003

Abstract

View articletitled, Electronic spectroscopy of the HCCN radical

Supplementary Material

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Ultracold collisions of O(¹D) and H₂: The effects of H₂ vibrational excitation on the production of vibrationally and rotationally excited OH

G. B. Pradhan; N. Balakrishnan; Brian K. Kendrick

J. Chem. Phys. 138, 164310 (2013) https://doi.org/10.1063/1.4802476

Abstract

View articletitled, Ultracold collisions of O(1D) and H2: The effects of H2 vibrational excitation on the production of vibrationally and rotationally excited OH

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Global permutationally invariant potential energy surface for ozone forming reaction

Mehdi Ayouz; Dmitri Babikov

J. Chem. Phys. 138, 164311 (2013) https://doi.org/10.1063/1.4799915

Abstract

View articletitled, Global permutationally invariant potential energy surface for ozone forming reaction

Supplementary Material

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Is near-“spectroscopic accuracy” possible for heavy atoms and coupled cluster theory? An investigation of the first ionization potentials of the atoms Ga–Kr

Nathan J. DeYonker; Kirk A. Peterson

J. Chem. Phys. 138, 164312 (2013) https://doi.org/10.1063/1.4801854

Abstract

View articletitled, Is near-“spectroscopic accuracy” possible for heavy atoms and coupled cluster theory? An investigation of the first ionization potentials of the atoms Ga–Kr

Supplementary Material

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Cooperative effects in novel LiF/HF⋯LiF⋯XF (X = F, Cl, Br) clusters

Sean A. C. McDowell; Jerelle A. Joseph

J. Chem. Phys. 138, 164313 (2013) https://doi.org/10.1063/1.4801863

Abstract

View articletitled, Cooperative effects in novel LiF/HF⋯LiF⋯XF (X = F, Cl, Br) clusters

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Thermally induced solid-solid structural transition of copper nanoparticles through direct geometrical conversion

Bingqing Cheng; Alfonso H. W. Ngan

J. Chem. Phys. 138, 164314 (2013) https://doi.org/10.1063/1.4802025

Abstract

View articletitled, Thermally induced solid-solid structural transition of copper nanoparticles through direct geometrical conversion

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Valence photoelectron spectra of alkali bromides calculated within the propagator theory

Alexander Karpenko; Denys Iablonskyi; Helena Aksela

J. Chem. Phys. 138, 164315 (2013) https://doi.org/10.1063/1.4802054

Abstract

View articletitled, Valence photoelectron spectra of alkali bromides calculated within the propagator theory

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Improved molecular constants of the 000-000 band of the electronic transition A²Σ⁺-X²Π of N₂O⁺ radical

C. E. Fellows

J. Chem. Phys. 138, 164316 (2013) https://doi.org/10.1063/1.4802055

Abstract

View articletitled, Improved molecular constants of the 000-000 band of the electronic transition A2Σ+-X2Π of N2O+ radical

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Assignment of photoelectron spectra of halide–water clusters: Contrasting patterns of delocalization in Dyson orbitals

O. Dolgounitcheva; V. G. Zakrzewski; J. V. Ortiz

J. Chem. Phys. 138, 164317 (2013) https://doi.org/10.1063/1.4802251

Abstract

View articletitled, Assignment of photoelectron spectra of halide–water clusters: Contrasting patterns of delocalization in Dyson orbitals

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UV photolysis of 4-iodo-, 4-bromo-, and 4-chlorophenol: Competition between C–Y (Y = halogen) and O–H bond fission

Alan G. Sage; Thomas A. A. Oliver; Graeme A. King; Daniel Murdock; Jeremy N. Harvey; Michael N. R. Ashfold

J. Chem. Phys. 138, 164318 (2013) https://doi.org/10.1063/1.4802058

Abstract

View articletitled, UV photolysis of 4-iodo-, 4-bromo-, and 4-chlorophenol: Competition between C–Y (Y = halogen) and O–H bond fission

Supplementary Material

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Performance of dispersion-corrected double hybrid density functional theory: A computational study of OCS-hydrocarbon van der Waals complexes

Srimanta Pakhira; Kaushik Sen; Chandan Sahu; Abhijit K. Das

J. Chem. Phys. 138, 164319 (2013) https://doi.org/10.1063/1.4802247

Abstract

View articletitled, Performance of dispersion-corrected double hybrid density functional theory: A computational study of OCS-hydrocarbon van der Waals complexes

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Liquids, Glasses, and Crystals

A maximum-entropy approach to the adiabatic freezing of a supercooled liquid

Santi Prestipino

J. Chem. Phys. 138, 164501 (2013) https://doi.org/10.1063/1.4801864

Abstract

View articletitled, A maximum-entropy approach to the adiabatic freezing of a supercooled liquid

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Relation between occupation in the first coordination shells and Widom line in core-softened potentials

Evy Salcedo; Ney M. Barraz, Jr.; Marcia C. Barbosa

J. Chem. Phys. 138, 164502 (2013) https://doi.org/10.1063/1.4802006

Abstract

View articletitled, Relation between occupation in the first coordination shells and Widom line in core-softened potentials

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Structural, electronic, and linear optical properties of organic photovoltaic PBTTT-C14 crystal

Long-Hua Li; Oleg Y. Kontsevoi; S. H. Rhim; Arthur J. Freeman

J. Chem. Phys. 138, 164503 (2013) https://doi.org/10.1063/1.4802033

Abstract

View articletitled, Structural, electronic, and linear optical properties of organic photovoltaic PBTTT-C14 crystal

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Generalized Gibbs’ approach in heterogeneous nucleation

Alexander S. Abyzov; Jürn W. P. Schmelzer

J. Chem. Phys. 138, 164504 (2013) https://doi.org/10.1063/1.4802201

Abstract

View articletitled, Generalized Gibbs’ approach in heterogeneous nucleation

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Predicting crystals of Janus colloids

Teun Vissers; Zdeněk Preisler; Frank Smallenburg; Marjolein Dijkstra; Francesco Sciortino

J. Chem. Phys. 138, 164505 (2013) https://doi.org/10.1063/1.4801438

Abstract

View articletitled, Predicting crystals of Janus colloids

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Stability of phases of a square-well fluid within superposition approximation

Jarosław Piasecki; Piotr Szymczak; John J. Kozak

J. Chem. Phys. 138, 164506 (2013) https://doi.org/10.1063/1.4801329

Abstract

View articletitled, Stability of phases of a square-well fluid within superposition approximation

Supplementary Material

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Impurity modes in Frenkel exciton systems with dipolar interactions and cubic symmetry

I. Avgin; D. L. Huber

J. Chem. Phys. 138, 164507 (2013) https://doi.org/10.1063/1.4802057

Abstract

View articletitled, Impurity modes in Frenkel exciton systems with dipolar interactions and cubic symmetry

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Coherent neutron scattering and collective dynamics on mesoscale

V. N. Novikov; K. S. Schweizer; A. P. Sokolov

J. Chem. Phys. 138, 164508 (2013) https://doi.org/10.1063/1.4802771

Abstract

View articletitled, Coherent neutron scattering and collective dynamics on mesoscale

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Surfaces, Interfaces, and Materials

Surface adsorption in strontium chloride ammines

Andreas L. Ammitzbøll; Steen Lysgaard; Agata Klukowska; Tejs Vegge; Ulrich J. Quaade

J. Chem. Phys. 138, 164701 (2013) https://doi.org/10.1063/1.4800754

Abstract

View articletitled, Surface adsorption in strontium chloride ammines

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Structure and functionality of bromine doped graphite

Rashid Hamdan; A. F. Kemper; Chao Cao; H. P. Cheng

J. Chem. Phys. 138, 164702 (2013) https://doi.org/10.1063/1.4801786

Abstract

View articletitled, Structure and functionality of bromine doped graphite

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From Kelvin problem to Kelvin carbons

Hui-Yan Zhao; Jing Wang; Qing-Min Ma; Ying Liu

J. Chem. Phys. 138, 164703 (2013) https://doi.org/10.1063/1.4802002

Abstract

View articletitled, From Kelvin problem to Kelvin carbons

Supplementary Material

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Density functional theory for crystal-liquid interfaces of Lennard-Jones fluid

Xin Wang; Jianguo Mi; Chongli Zhong

J. Chem. Phys. 138, 164704 (2013) https://doi.org/10.1063/1.4802633

Abstract

View articletitled, Density functional theory for crystal-liquid interfaces of Lennard-Jones fluid

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Size-selective self-assembly of magnetic Mn nanoclusters on Si(111)

Chun-Yao Niu; Jian-Tao Wang; Enge Wang; Changfeng Chen

J. Chem. Phys. 138, 164705 (2013) https://doi.org/10.1063/1.4801924

Abstract

View articletitled, Size-selective self-assembly of magnetic Mn nanoclusters on Si(111)

Supplementary Material

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The atomic structures of carbon nitride sheets for cathode oxygen reduction catalysis

Yexin Feng; Xiaolong Yao; Mei Wang; Zhenpeng Hu; Xiaoguang Luo; Hui-Tian Wang; Lixin Zhang

J. Chem. Phys. 138, 164706 (2013) https://doi.org/10.1063/1.4802188

Abstract

View articletitled, The atomic structures of carbon nitride sheets for cathode oxygen reduction catalysis

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Polymers and Soft Matter

Solvation of polymers as mutual association. I. General theory

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

J. Chem. Phys. 138, 164901 (2013) https://doi.org/10.1063/1.4800074

Abstract

View articletitled, Solvation of polymers as mutual association. I. General theory

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Solvation of polymers as mutual association. II. Basic thermodynamic properties

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

J. Chem. Phys. 138, 164902 (2013) https://doi.org/10.1063/1.4800082

Abstract

View articletitled, Solvation of polymers as mutual association. II. Basic thermodynamic properties

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Condensation of circular DNA

E. L. Starostin

J. Chem. Phys. 138, 164903 (2013) https://doi.org/10.1063/1.4802004

Abstract

View articletitled, Condensation of circular DNA

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Computing the phase diagram of binary mixtures: A patchy particle case study

Lorenzo Rovigatti; Daniel de las Heras; José Maria Tavares; Margarida M. Telo da Gama; Francesco Sciortino

J. Chem. Phys. 138, 164904 (2013) https://doi.org/10.1063/1.4802026

Abstract

View articletitled, Computing the phase diagram of binary mixtures: A patchy particle case study

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Dynamics of exciton dissociation in donor-acceptor polymer heterojunctions

Zhen Sun; Sven Stafström

J. Chem. Phys. 138, 164905 (2013) https://doi.org/10.1063/1.4802764

Abstract

View articletitled, Dynamics of exciton dissociation in donor-acceptor polymer heterojunctions

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The isotropic-to-nematic phase transition in hard helices: Theory and simulation

Elisa Frezza; Alberta Ferrarini; Hima Bindu Kolli; Achille Giacometti; Giorgio Cinacchi

J. Chem. Phys. 138, 164906 (2013) https://doi.org/10.1063/1.4802005

Abstract

View articletitled, The isotropic-to-nematic phase transition in hard helices: Theory and simulation

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Grafted polymers inside cylindrical tubes: Chain stretching vs layer thickness

Tongchuan Suo; Mark D. Whitmore

J. Chem. Phys. 138, 164907 (2013) https://doi.org/10.1063/1.4802632

Abstract

View articletitled, Grafted polymers inside cylindrical tubes: Chain stretching vs layer thickness

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Biological Molecules and Networks

Functional understanding of solvent structure in GroEL cavity through dipole field analysis

Jeffrey K. Weber; Vijay S. Pande

J. Chem. Phys. 138, 165101 (2013) https://doi.org/10.1063/1.4801942

Abstract

View articletitled, Functional understanding of solvent structure in GroEL cavity through dipole field analysis

Supplementary Material

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On the estimation of cooperativity in ion channel kinetics: Activation free energy and kinetic mechanism of Shaker K⁺ channel

Kinshuk Banerjee; Biswajit Das; Gautam Gangopadhyay

J. Chem. Phys. 138, 165102 (2013) https://doi.org/10.1063/1.4801999

Abstract

View articletitled, On the estimation of cooperativity in ion channel kinetics: Activation free energy and kinetic mechanism of Shaker K+ channel

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