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COMMUNICATIONS

Communication: Conditions for one-photon coherent phase control in isolated and open quantum systems

Michael Spanner; Carlos A. Arango; Paul Brumer

J. Chem. Phys. 133, 151101 (2010) https://doi.org/10.1063/1.3491366

Abstract

View articletitled, Communication: Conditions for one-photon coherent phase control in isolated and open quantum systems

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Communication: Constrained search formulation of the ground state energy as a functional of an idempotent one-matrix

Andrew G. Taube

J. Chem. Phys. 133, 151102 (2010) https://doi.org/10.1063/1.3505036

Abstract

View articletitled, Communication: Constrained search formulation of the ground state energy as a functional of an idempotent one-matrix

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Communication: Systematic shifts of the lowest unoccupied molecular orbital peak in x-ray absorption for a series of 3d metal porphyrins

J. M. García-Lastra; P. L. Cook; F. J. Himpsel; A. Rubio

J. Chem. Phys. 133, 151103 (2010) https://doi.org/10.1063/1.3497188

Abstract

View articletitled, Communication: Systematic shifts of the lowest unoccupied molecular orbital peak in x-ray absorption for a series of 3d metal porphyrins

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Communication: Bond length alternation of conjugated oligomers: Another step on the fifth rung of Perdew’s ladder of functional

Sylvain Chabbal; Denis Jacquemin; Carlo Adamo; Hermann Stoll; Thierry Leininger

J. Chem. Phys. 133, 151104 (2010) https://doi.org/10.1063/1.3496371

Abstract

View articletitled, Communication: Bond length alternation of conjugated oligomers: Another step on the fifth rung of Perdew’s ladder of functional

Supplementary Material

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Communication: Unusual dynamics of hybrid nanoparticles and their binary mixtures

S. Srivastava; Sivasurender Chandran; A. K. Kandar; C. K. Sarika; J. K. Basu; S. Narayanan; A. Sandy

J. Chem. Phys. 133, 151105 (2010) https://doi.org/10.1063/1.3495480

Abstract

View articletitled, Communication: Unusual dynamics of hybrid nanoparticles and their binary mixtures

Supplementary Material

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ARTICLES

Theoretical Methods and Algorithms

Generalized simulated tempering for exploring strong phase transitions

Jaegil Kim; John E. Straub

J. Chem. Phys. 133, 154101 (2010) https://doi.org/10.1063/1.3503503

Abstract

View articletitled, Generalized simulated tempering for exploring strong phase transitions

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A critical test of bivelocity hydrodynamics for mixtures

Howard Brenner

J. Chem. Phys. 133, 154102 (2010) https://doi.org/10.1063/1.3494028

Abstract

View articletitled, A critical test of bivelocity hydrodynamics for mixtures

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Efficient on the fly calculation of time correlation functions in computer simulations

Jorge Ramírez; Sathish K. Sukumaran; Bart Vorselaars; Alexei E. Likhtman

J. Chem. Phys. 133, 154103 (2010) https://doi.org/10.1063/1.3491098

Abstract

View articletitled, Efficient on the fly calculation of time correlation functions in computer simulations

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Theoretical consideration of osmotic pressure in aqueous protein/salt systems based on extended hard core Lennard-Jones potential

Sung Jin Pai; Young Chan Bae

J. Chem. Phys. 133, 154104 (2010) https://doi.org/10.1063/1.3489679

Abstract

View articletitled, Theoretical consideration of osmotic pressure in aqueous protein/salt systems based on extended hard core Lennard-Jones potential

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Precise multipole method for calculating many-body hydrodynamic interactions in a microchannel

Marcin Kędzierski; Eligiusz Wajnryb

J. Chem. Phys. 133, 154105 (2010) https://doi.org/10.1063/1.3496481

Abstract

View articletitled, Precise multipole method for calculating many-body hydrodynamic interactions in a microchannel

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On the equivalence of ring-coupled cluster and adiabatic connection fluctuation-dissipation theorem random phase approximation correlation energy expressions

Georg Jansen; Ru-Fen Liu; János G. Ángyán

J. Chem. Phys. 133, 154106 (2010) https://doi.org/10.1063/1.3481575

Abstract

View articletitled, On the equivalence of ring-coupled cluster and adiabatic connection fluctuation-dissipation theorem random phase approximation correlation energy expressions

Supplementary Material

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Surface tensions and surface potentials of acid solutions

Alexandre P. dos Santos; Yan Levin

J. Chem. Phys. 133, 154107 (2010) https://doi.org/10.1063/1.3505314

Abstract

View articletitled, Surface tensions and surface potentials of acid solutions

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Different approaches for evaluating exponentially weighted nonequilibrium relations

James C. Reid; Benjamin V. Cunning; Debra J. Searles

J. Chem. Phys. 133, 154108 (2010) https://doi.org/10.1063/1.3486196

Abstract

View articletitled, Different approaches for evaluating exponentially weighted nonequilibrium relations

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Variational transcorrelated method

Hongjun Luo

J. Chem. Phys. 133, 154109 (2010) https://doi.org/10.1063/1.3505037

Abstract

View articletitled, Variational transcorrelated method

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Power series expansion of the random phase approximation correlation energy: The role of the third- and higher-order contributions

Deyu Lu; Huy-Viet Nguyen; Giulia Galli

J. Chem. Phys. 133, 154110 (2010) https://doi.org/10.1063/1.3494541

Abstract

View articletitled, Power series expansion of the random phase approximation correlation energy: The role of the third- and higher-order contributions

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Intramolecular energy transfer dynamics in 24-mode pyrazine by partitioning technique: A time-dependent approach

Ioannis Thanopulos; Paul Brumer; Moshe Shapiro

J. Chem. Phys. 133, 154111 (2010) https://doi.org/10.1063/1.3495953

Abstract

View articletitled, Intramolecular energy transfer dynamics in 24-mode pyrazine by partitioning technique: A time-dependent approach

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Hindered rotor models with variable kinetic functions for accurate thermodynamic and kinetic predictions

Guillaume Reinisch; Jean-Marc Leyssale; Gérard L. Vignoles

J. Chem. Phys. 133, 154112 (2010) https://doi.org/10.1063/1.3504614

Abstract

View articletitled, Hindered rotor models with variable kinetic functions for accurate thermodynamic and kinetic predictions

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Symmetry-breaking in cumulative measures of shapes of polymer models

Kenneth C. Millett; Eric J. Rawdon; Vy T. Tran; Andrzej Stasiak

J. Chem. Phys. 133, 154113 (2010) https://doi.org/10.1063/1.3495482

Abstract

View articletitled, Symmetry-breaking in cumulative measures of shapes of polymer models

Supplementary Material

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On processed splitting methods and high-order actions in path-integral Monte Carlo simulations

Fernando Casas

J. Chem. Phys. 133, 154114 (2010) https://doi.org/10.1063/1.3504163

Abstract

View articletitled, On processed splitting methods and high-order actions in path-integral Monte Carlo simulations

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A self-consistent Ornstein–Zernike approximation for a fluid with a screened power series interaction

M. Yasutomi

J. Chem. Phys. 133, 154115 (2010) https://doi.org/10.1063/1.3503590

Abstract

View articletitled, A self-consistent Ornstein–Zernike approximation for a fluid with a screened power series interaction

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A new algorithm for extended nonequilibrium molecular dynamics simulations of mixed flow

Thomas A. Hunt; Stefano Bernardi; B. D. Todd

J. Chem. Phys. 133, 154116 (2010) https://doi.org/10.1063/1.3489683

Abstract

View articletitled, A new algorithm for extended nonequilibrium molecular dynamics simulations of mixed flow

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

Absorption spectra of e-beam-excited Ne, Ar, and Kr, pure and in binary mixtures

A. O. Levchenko; N. N. Ustinovskii; V. D. Zvorykin

J. Chem. Phys. 133, 154301 (2010) https://doi.org/10.1063/1.3490403

Abstract

View articletitled, Absorption spectra of e-beam-excited Ne, Ar, and Kr, pure and in binary mixtures

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Giant electric field effect on the second hyperpolarizability of symmetric singlet diradical molecules

Masayoshi Nakano (中野雅由); Benoît Champagne; Edith Botek; Koji Ohta (太田浩二); Kenji Kamada (鎌田賢司); Takashi Kubo (久保孝史)

J. Chem. Phys. 133, 154302 (2010) https://doi.org/10.1063/1.3488229

Abstract

View articletitled, Giant electric field effect on the second hyperpolarizability of symmetric singlet diradical molecules

Supplementary Material

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Millimeter-wave spectroscopy of $H_{2} C  CD$ ⁠: Tunneling splitting and ortho-para mixing interaction

Masato Hayashi; Kensuke Harada; Richard Lavrich; Takehiko Tanaka; Keiichi Tanaka

J. Chem. Phys. 133, 154303 (2010) https://doi.org/10.1063/1.3478696

Abstract

View articletitled, Millimeter-wave spectroscopy of <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mtext>H</mtext><mn>2</mn></msub><mtext>C</mtext><mo></mo><mtext>CD</mtext></mrow></math>⁠: Tunneling splitting and ortho-para mixing interaction

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A guided-ion beam study of the reactions of ${Xe}^{+}$ and ${Xe}^{2 +}$ with ${NH}_{3}$ at hyperthermal collision energies

Dale J. Levandier; Yu-Hui Chiu

J. Chem. Phys. 133, 154304 (2010) https://doi.org/10.1063/1.3488055

Abstract

View articletitled, A guided-ion beam study of the reactions of <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msup><mrow><mtext>Xe</mtext></mrow><mo>+</mo></msup></mrow></math> and <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msup><mrow><mtext>Xe</mtext></mrow><mrow><mn>2</mn><mo>+</mo></mrow></msup></mrow></math> with <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mrow><mtext>NH</mtext></mrow><mn>3</mn></msub></mrow></math> at hyperthermal collision energies

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Attachment cross sections of protonated water clusters

Sébastien Zamith; Pierre Feiden; Pierre Labastie; Jean-Marc L’Hermite

J. Chem. Phys. 133, 154305 (2010) https://doi.org/10.1063/1.3505302

Abstract

View articletitled, Attachment cross sections of protonated water clusters

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Electron attachment to propargyl chloride, 305–540 K

Joseph C. Bopp; Thomas M. Miller; Jeffrey F. Friedman; Nicholas S. Shuman; A. A. Viggiano

J. Chem. Phys. 133, 154306 (2010) https://doi.org/10.1063/1.3505144

Abstract

View articletitled, Electron attachment to propargyl chloride, 305–540 K

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On the intermolecular Coulombic decay of singly and doubly ionized states of water dimer

Spas D. Stoychev; Alexander I. Kuleff; Lorenz S. Cederbaum

J. Chem. Phys. 133, 154307 (2010) https://doi.org/10.1063/1.3499317

Abstract

View articletitled, On the intermolecular Coulombic decay of singly and doubly ionized states of water dimer

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Dissociation energetics of the ${phenol}^{+} \dots {Ar}_{2}$ cluster ion: The role of $π \to H$ isomerization

Xin Tong; Antonio Armentano; Mikko Riese; Med BenYezzar; Simon M. Pimblott; Klaus Müller-Dethlefs; Shun-ichi Ishiuchi; Makoto Sakai; Akihiro Takeda; Masaaki Fujii; Otto Dopfer

J. Chem. Phys. 133, 154308 (2010) https://doi.org/10.1063/1.3482733

Abstract

View articletitled, Dissociation energetics of the <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msup><mrow><mtext>phenol</mtext></mrow><mo>+</mo></msup><mo>⋯</mo><msub><mrow><mtext>Ar</mtext></mrow><mn>2</mn></msub></mrow></math> cluster ion: The role of <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi>π</mi><mo>→</mo><mtext>H</mtext></mrow></math> isomerization

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Optical response of small closed-shell sodium clusters

George Pal; Georgios Lefkidis; Hans Christian Schneider; Wolfgang Hübner

J. Chem. Phys. 133, 154309 (2010) https://doi.org/10.1063/1.3494093

Abstract

View articletitled, Optical response of small closed-shell sodium clusters

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Origin of the size-dependence of the polarizability per atom in heterogeneous clusters: The case of AlP clusters

Alisa Krishtal; Patrick Senet; Christian Van Alsenoy

J. Chem. Phys. 133, 154310 (2010) https://doi.org/10.1063/1.3494102

Abstract

View articletitled, Origin of the size-dependence of the polarizability per atom in heterogeneous clusters: The case of AlP clusters

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Excited-state lifetime of adenine near the first electronic band origin

Hyuk Kang; Jinyoung Chang; Sang Hak Lee; Tae Kyu Ahn; Nam Joon Kim; Seong Keun Kim

J. Chem. Phys. 133, 154311 (2010) https://doi.org/10.1063/1.3505001

Abstract

View articletitled, Excited-state lifetime of adenine near the first electronic band origin

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Photoelectron imaging of tetrahydrofuran cluster anions ${(THF)}_{n}^{-}$ $(1 \leq n \leq 100)$

Ryan M. Young; Margaret A. Yandell; Markus Niemeyer; Daniel M. Neumark

J. Chem. Phys. 133, 154312 (2010) https://doi.org/10.1063/1.3489686

Abstract

View articletitled, Photoelectron imaging of tetrahydrofuran cluster anions <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mmultiscripts><mrow><mrow><mo>(</mo><mrow><mtext>THF</mtext></mrow><mo>)</mo></mrow></mrow><mi>n</mi><mtext></mtext><mtext></mtext><mo>−</mo></mmultiscripts></mrow></math> <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mrow><mo>(</mo><mrow><mn>1</mn><mo>≤</mo><mi>n</mi><mo>≤</mo><mn>100</mn></mrow><mo>)</mo></mrow></mrow></math>

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High resolution IR spectroscopy of HDO and $HDO {(N_{2})}_{n}$ in helium nanodroplets

Anna Gutberlet; Gerhard Schwaab; Martina Havenith

J. Chem. Phys. 133, 154313 (2010) https://doi.org/10.1063/1.3505054

Abstract

View articletitled, High resolution IR spectroscopy of HDO and <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mtext>HDO</mtext><msub><mrow><mrow><mo>(</mo><mrow><msub><mtext>N</mtext><mn>2</mn></msub></mrow><mo>)</mo></mrow></mrow><mi>n</mi></msub></mrow></math> in helium nanodroplets

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Photoelectron spectroscopy and density functional theory study of ${TiAlO}_{y}^{-}$ $(y = 1 - 3)$ and ${TiAl}_{2} O_{y}^{-}$ $(y = 2 - 3)$ clusters

Zeng-Guang Zhang; Hong-Guang Xu; Yuchao Zhao; Weijun Zheng

J. Chem. Phys. 133, 154314 (2010) https://doi.org/10.1063/1.3505298

Abstract

View articletitled, Photoelectron spectroscopy and density functional theory study of <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mmultiscripts><mrow><mtext>TiAlO</mtext></mrow><mtext>y</mtext><mtext></mtext><mtext></mtext><mo>−</mo></mmultiscripts></mrow></math> <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mrow><mo>(</mo><mrow><mtext>y</mtext><mo>=</mo><mn>1</mn><mo>–</mo><mn>3</mn></mrow><mo>)</mo></mrow></mrow></math> and <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mrow><mtext>TiAl</mtext></mrow><mn>2</mn></msub><mmultiscripts><mtext>O</mtext><mtext>y</mtext><mtext></mtext><mtext></mtext><mo>−</mo></mmultiscripts></mrow></math> <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mrow><mo>(</mo><mrow><mtext>y</mtext><mo>=</mo><mn>2</mn><mo>–</mo><mn>3</mn></mrow><mo>)</mo></mrow></mrow></math> clusters

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Dissociation of core-valence doubly excited states in NO followed by atomic Auger decay

Y. Hikosaka; T. Kaneyasu; T. Matsushita; Y. Tamenori; E. Shigemasa

J. Chem. Phys. 133, 154315 (2010) https://doi.org/10.1063/1.3505297

Abstract

View articletitled, Dissociation of core-valence doubly excited states in NO followed by atomic Auger decay

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Fragmentation patterns of core-ionized thymine and 5-bromouracil

E. Itälä; D. T. Ha; K. Kooser; E. Rachlew; M. A. Huels; E. Kukk

J. Chem. Phys. 133, 154316 (2010) https://doi.org/10.1063/1.3505140

Abstract

View articletitled, Fragmentation patterns of core-ionized thymine and 5-bromouracil

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Absolute measurement of the S(0) and S(1) lines in the electric quadrupole fundamental band of $D_{2}$ around $3 μ m$

P. Maddaloni; P. Malara; E. De Tommasi; M. De Rosa; I. Ricciardi; G. Gagliardi; F. Tamassia; G. Di Lonardo; P. De Natale

J. Chem. Phys. 133, 154317 (2010) https://doi.org/10.1063/1.3493393

Abstract

View articletitled, Absolute measurement of the S(0) and S(1) lines in the electric quadrupole fundamental band of <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mtext>D</mtext><mn>2</mn></msub></mrow></math> around <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mn>3</mn><mtext> </mtext><mi>μ</mi><mtext>m</mtext></mrow></math>

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

Two-step melting of ${Na}_{41}^{+}$

Sébastien Zamith; Pierre Labastie; Fabien Chirot; Jean-Marc L’Hermite

J. Chem. Phys. 133, 154501 (2010) https://doi.org/10.1063/1.3493375

Abstract

View articletitled, Two-step melting of <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mmultiscripts><mrow><mtext>Na</mtext></mrow><mrow><mn>41</mn></mrow><mtext></mtext><mtext></mtext><mo>+</mo></mmultiscripts></mrow></math>

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Reaction mechanism of CO oxidation on ${Cu}_{2} O (111)$ ⁠: A density functional study

Bao-Zhen Sun; Wen-Kai Chen; Yi-Jun Xu

J. Chem. Phys. 133, 154502 (2010) https://doi.org/10.1063/1.3489663

Abstract

View articletitled, Reaction mechanism of CO oxidation on <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mrow><mtext>Cu</mtext></mrow><mn>2</mn></msub><mtext>O</mtext><mrow><mo>(</mo><mrow><mn>111</mn></mrow><mo>)</mo></mrow></mrow></math>⁠: A density functional study

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Performance of some nucleation theories with a nonsharp droplet-vapor interface

Ismo Napari; Jan Julin; Hanna Vehkamäki

J. Chem. Phys. 133, 154503 (2010) https://doi.org/10.1063/1.3502643

Abstract

View articletitled, Performance of some nucleation theories with a nonsharp droplet-vapor interface

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${}^{2}H$ -decoupling-accelerated ${}^{1}H$ spin diffusion in dynamic nuclear polarization with photoexcited triplet electrons

M. Negoro; K. Nakayama; K. Tateishi; A. Kagawa; K. Takeda; M. Kitagawa

J. Chem. Phys. 133, 154504 (2010) https://doi.org/10.1063/1.3493453

Abstract

View articletitled, <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mmultiscripts><mtext>H</mtext><mprescripts></mprescripts><mtext></mtext><mn>2</mn></mmultiscripts></mrow></math>-decoupling-accelerated <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mmultiscripts><mtext>H</mtext><mprescripts></mprescripts><mtext></mtext><mn>1</mn></mmultiscripts></mrow></math> spin diffusion in dynamic nuclear polarization with photoexcited triplet electrons

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Time-resolved, optically detected NMR of fluids at high magnetic field

Daniela Pagliero; Wei Dong; Dimitris Sakellariou; Carlos A. Meriles

J. Chem. Phys. 133, 154505 (2010) https://doi.org/10.1063/1.3502484

Abstract

View articletitled, Time-resolved, optically detected NMR of fluids at high magnetic field

Supplementary Material

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A one-electron model for the aqueous electron that includes many-body electron-water polarization: Bulk equilibrium structure, vertical electron binding energy, and optical absorption spectrum

Leif D. Jacobson; John M. Herbert

J. Chem. Phys. 133, 154506 (2010) https://doi.org/10.1063/1.3490479

Abstract

View articletitled, A one-electron model for the aqueous electron that includes many-body electron-water polarization: Bulk equilibrium structure, vertical electron binding energy, and optical absorption spectrum

Supplementary Material

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The nonmonotonic concentration dependence of the mean activity coefficient of electrolytes is a result of a balance between solvation and ion-ion correlations

Julianna Vincze; Mónika Valiskó; Dezső Boda

J. Chem. Phys. 133, 154507 (2010) https://doi.org/10.1063/1.3489418

Abstract

View articletitled, The nonmonotonic concentration dependence of the mean activity coefficient of electrolytes is a result of a balance between solvation and ion-ion correlations

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Spectroscopy of the copper dimer in normal fluid, superfluid, and solid ${}^{4}H e$

V. Lebedev; P. Moroshkin; J. P. Toennies; A. Weis

J. Chem. Phys. 133, 154508 (2010) https://doi.org/10.1063/1.3497643

Abstract

View articletitled, Spectroscopy of the copper dimer in normal fluid, superfluid, and solid <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mmultiscripts><mtext>H</mtext><mprescripts></mprescripts><mtext></mtext><mn>4</mn></mmultiscripts><mtext>e</mtext></mrow></math>

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Impact of network topology on cationic diffusion and hardness of borate glass surfaces

Morten M. Smedskjaer; John C. Mauro; Sabyasachi Sen; Joachim Deubener; Yuanzheng Yue

J. Chem. Phys. 133, 154509 (2010) https://doi.org/10.1063/1.3497036

Abstract

View articletitled, Impact of network topology on cationic diffusion and hardness of borate glass surfaces

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Pressure-dependent electronic structures in multiferroic ${DyMnO}_{3}$ ⁠: A combined lifetime-broadening-suppressed x-ray absorption spectroscopy and ab initio electronic structure study

J. M. Chen; J. M. Lee; T. L. Chou; S. A. Chen; S. W. Huang; H. T. Jeng; K. T. Lu; T. H. Chen; Y. C. Liang; S. W. Chen; W. T. Chuang; H.-S. Sheu; N. Hiraoka; H. Ishii; K. D. Tsuei; Eugene Huang; C. M. Lin; T. J. Yang

J. Chem. Phys. 133, 154510 (2010) https://doi.org/10.1063/1.3490400

Abstract

View articletitled, Pressure-dependent electronic structures in multiferroic <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mrow><mtext>DyMnO</mtext></mrow><mn>3</mn></msub></mrow></math>⁠: A combined lifetime-broadening-suppressed x-ray absorption spectroscopy and ab initio electronic structure study

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Simulating polarizable molecular ionic liquids with Drude oscillators

Christian Schröder; Othmar Steinhauser

J. Chem. Phys. 133, 154511 (2010) https://doi.org/10.1063/1.3493689

Abstract

View articletitled, Simulating polarizable molecular ionic liquids with Drude oscillators

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Low energy (0–4 eV) electron impact to $N_{2} O$ clusters: Dissociative electron attachment, ion-molecule reactions, and vibrational Feshbach resonances

Violaine Vizcaino; Stephan Denifl; Tilmann D. Märk; Eugen Illenberger; Paul Scheier

J. Chem. Phys. 133, 154512 (2010) https://doi.org/10.1063/1.3505143

Abstract

View articletitled, Low energy (0–4 eV) electron impact to <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mtext>N</mtext><mn>2</mn></msub><mtext>O</mtext></mrow></math> clusters: Dissociative electron attachment, ion-molecule reactions, and vibrational Feshbach resonances

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High temperatures and high pressures Brillouin scattering studies of liquid $H_{2} O + {CO}_{2}$ mixtures

Junfeng Qin; Min Li; Jun Li; Rongyan Chen; Zhenhao Duan; Qiang Zhou; Fangfei Li; Qiliang Cui

J. Chem. Phys. 133, 154513 (2010) https://doi.org/10.1063/1.3495972

Abstract

View articletitled, High temperatures and high pressures Brillouin scattering studies of liquid <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mtext>H</mtext><mn>2</mn></msub><mtext>O</mtext><mo>+</mo><msub><mrow><mtext>CO</mtext></mrow><mn>2</mn></msub></mrow></math> mixtures

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Heterogeneous dynamics in columnar liquid crystals of parallel hard rods

Simone Belli; Alessandro Patti; René van Roij; Marjolein Dijkstra

J. Chem. Phys. 133, 154514 (2010) https://doi.org/10.1063/1.3505150

Abstract

View articletitled, Heterogeneous dynamics in columnar liquid crystals of parallel hard rods

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Orientational dynamics of water trapped between two nanoscopic hydrophobic solutes: A molecular dynamics simulation study

Niharendu Choudhury

J. Chem. Phys. 133, 154515 (2010) https://doi.org/10.1063/1.3499850

Abstract

View articletitled, Orientational dynamics of water trapped between two nanoscopic hydrophobic solutes: A molecular dynamics simulation study

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Liquid to quasicrystal transition in bilayer water

Jessica C. Johnston; Noah Kastelowitz; Valeria Molinero

J. Chem. Phys. 133, 154516 (2010) https://doi.org/10.1063/1.3499323

Abstract

View articletitled, Liquid to quasicrystal transition in bilayer water

Supplementary Material

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Surfaces, Interfaces, and Materials

CoPc adsorption on Cu(111): Origin of the $C 4$ to $C 2$ symmetry reduction

Ramón Cuadrado; Jorge I. Cerdá; Yongfeng Wang; Ge Xin; Richard Berndt; Hao Tang

J. Chem. Phys. 133, 154701 (2010) https://doi.org/10.1063/1.3502682

Abstract

View articletitled, CoPc adsorption on Cu(111): Origin of the <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi>C</mi><mn>4</mn></mrow></math> to <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi>C</mi><mn>2</mn></mrow></math> symmetry reduction

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Curvature dependence of surface free energy of liquid drops and bubbles: A simulation study

Benjamin J. Block; Subir K. Das; Martin Oettel; Peter Virnau; Kurt Binder

J. Chem. Phys. 133, 154702 (2010) https://doi.org/10.1063/1.3493464

Abstract

View articletitled, Curvature dependence of surface free energy of liquid drops and bubbles: A simulation study

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Interpretation of high-resolution images of the best-bound wetting layers on Pt(111)

Peter J. Feibelman; N. C. Bartelt; S. Nie; K. Thürmer

J. Chem. Phys. 133, 154703 (2010) https://doi.org/10.1063/1.3488803

Abstract

View articletitled, Interpretation of high-resolution images of the best-bound wetting layers on Pt(111)

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Atomic imaging of the monolayer nucleation and unpinning of a compound semiconductor surface during atomic layer deposition

Jonathon B. Clemens; Evgueni A. Chagarov; Martin Holland; Ravi Droopad; Jian Shen; Andrew C. Kummel

J. Chem. Phys. 133, 154704 (2010) https://doi.org/10.1063/1.3487737

Abstract

View articletitled, Atomic imaging of the monolayer nucleation and unpinning of a compound semiconductor surface during atomic layer deposition

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A molecular dynamics study on heat conduction characteristics in DPPC lipid bilayer

Takeo Nakano (中野雄大); Gota Kikugawa (菊川豪太); Taku Ohara (小原拓)

J. Chem. Phys. 133, 154705 (2010) https://doi.org/10.1063/1.3481650

Abstract

View articletitled, A molecular dynamics study on heat conduction characteristics in DPPC lipid bilayer

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First-principles study of hydrogen adsorption in metal-doped COF-10

Miao Miao Wu; Qian Wang; Qiang Sun; Puru Jena; Yoshiyuki Kawazoe

J. Chem. Phys. 133, 154706 (2010) https://doi.org/10.1063/1.3503654

Abstract

View articletitled, First-principles study of hydrogen adsorption in metal-doped COF-10

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Structure and dynamics of liquid methanol confined within functionalized silica nanopores

M. Dolores Elola; Javier Rodriguez; Daniel Laria

J. Chem. Phys. 133, 154707 (2010) https://doi.org/10.1063/1.3503886

Abstract

View articletitled, Structure and dynamics of liquid methanol confined within functionalized silica nanopores

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Polymers and Complex Systems

Kinetics of surface enrichment: A molecular dynamics study

Prabhat K. Jaiswal; Sanjay Puri; Subir K. Das

J. Chem. Phys. 133, 154901 (2010) https://doi.org/10.1063/1.3491833

Abstract

View articletitled, Kinetics of surface enrichment: A molecular dynamics study

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Depletion interaction between spheres in an ideal equilibrium polymer fluid: Exact asymptotic results

Clifford E. Woodward; Jan Forsman

J. Chem. Phys. 133, 154902 (2010) https://doi.org/10.1063/1.3494037

Abstract

View articletitled, Depletion interaction between spheres in an ideal equilibrium polymer fluid: Exact asymptotic results

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Translocation of $α$ -helix chains through a nanopore

Zhiyong Yang; Shiben Li; Linxi Zhang; Ateeq ur Rehman; Haojun Liang

J. Chem. Phys. 133, 154903 (2010) https://doi.org/10.1063/1.3493332

Abstract

View articletitled, Translocation of <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">α</mi></math>-helix chains through a nanopore

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Curvature effects upon interactions of polymer-grafted nanoparticles in chemically identical polymer matrices

David M. Trombly; Venkat Ganesan

J. Chem. Phys. 133, 154904 (2010) https://doi.org/10.1063/1.3493330

Abstract

View articletitled, Curvature effects upon interactions of polymer-grafted nanoparticles in chemically identical polymer matrices

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Cospectral polymers: Differentiation via semiflexibility

Maxim Dolgushev; Ganna Berezovska; Alexander Blumen

J. Chem. Phys. 133, 154905 (2010) https://doi.org/10.1063/1.3505147

Abstract

View articletitled, Cospectral polymers: Differentiation via semiflexibility

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Internal and free energy in a pair of like-charged colloids: Monte Carlo simulations

Alejandro Cuetos; Juan A. Anta; Antonio M. Puertas

J. Chem. Phys. 133, 154906 (2010) https://doi.org/10.1063/1.3505148

Abstract

View articletitled, Internal and free energy in a pair of like-charged colloids: Monte Carlo simulations

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Unwinding dynamics of double-stranded polymers

M. Baiesi; G. T. Barkema; E. Carlon; D. Panja

J. Chem. Phys. 133, 154907 (2010) https://doi.org/10.1063/1.3505551

Abstract

View articletitled, Unwinding dynamics of double-stranded polymers

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Biological Molecules, Biopolymers, and Biological Systems

Sequence composition and environment effects on residue fluctuations in protein structures

Anatoly M. Ruvinsky; Ilya A. Vakser

J. Chem. Phys. 133, 155101 (2010) https://doi.org/10.1063/1.3498743

Abstract

View articletitled, Sequence composition and environment effects on residue fluctuations in protein structures

Supplementary Material

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Influence of organic ions on DNA damage induced by 1 eV to 60 keV electrons

Yi Zheng; Léon Sanche

J. Chem. Phys. 133, 155102 (2010) https://doi.org/10.1063/1.3505046

Abstract

View articletitled, Influence of organic ions on DNA damage induced by 1 eV to 60 keV electrons

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Free energy surfaces for the interaction of D-glucose with planar aromatic groups in aqueous solution

Jakob Wohlert; Udo Schnupf; John W. Brady

J. Chem. Phys. 133, 155103 (2010) https://doi.org/10.1063/1.3496997

Abstract

View articletitled, Free energy surfaces for the interaction of D-glucose with planar aromatic groups in aqueous solution

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Absolute cross sections for electronic excitations of cytosine by low energy electron impact

M. Bazin; M. Michaud; L. Sanche

J. Chem. Phys. 133, 155104 (2010) https://doi.org/10.1063/1.3505301

Abstract

View articletitled, Absolute cross sections for electronic excitations of cytosine by low energy electron impact

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Treadmilling of actin filaments via Brownian dynamics simulations

Kunkun Guo; Julian Shillcock; Reinhard Lipowsky

J. Chem. Phys. 133, 155105 (2010) https://doi.org/10.1063/1.3497001

Abstract

View articletitled, Treadmilling of actin filaments via Brownian dynamics simulations

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