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Pseudopure state of a twelve-spin system

Jae-Seung Lee; A. K. Khitrin

J. Chem. Phys. 122, 041101 (2005) https://doi.org/10.1063/1.1850456

Abstract

View articletitled, Pseudopure state of a twelve-spin system

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Charge asymmetry in ${HD}^{+}$

Sergiy Bubin; Eugeniusz Bednarz; Ludwik Adamowicz

J. Chem. Phys. 122, 041102 (2005) https://doi.org/10.1063/1.1850905

Abstract

View articletitled, Charge asymmetry in <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi mathvariant="normal">HD</mi><mrow><mi>+</mi></mrow></msup></math>

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Exact quantum master equation via the calculus on path integrals

Rui-Xue Xu; Ping Cui; Xin-Qi Li; Yan Mo; YiJing Yan

J. Chem. Phys. 122, 041103 (2005) https://doi.org/10.1063/1.1850899

Abstract

View articletitled, Exact quantum master equation via the calculus on path integrals

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ARTICLES

Theoretical Methods and Algorithms

Conical intersections and semiclassical trajectories: Comparison to accurate quantum dynamics and analyses of the trajectories

Ahren W. Jasper; Donald G. Truhlar

J. Chem. Phys. 122, 044101 (2005) https://doi.org/10.1063/1.1829031

Abstract

View articletitled, Conical intersections and semiclassical trajectories: Comparison to accurate quantum dynamics and analyses of the trajectories

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Interpolated potential energy surfaces: How accurate do the second derivatives have to be?

D. L. Crittenden; M. J. T. Jordan

J. Chem. Phys. 122, 044102 (2005) https://doi.org/10.1063/1.1835266

Abstract

View articletitled, Interpolated potential energy surfaces: How accurate do the second derivatives have to be?

Supplementary Material

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Improving the orbital-free density functional theory description of covalent materials

Baojing Zhou; Vincent L. Ligneres; Emily A. Carter

J. Chem. Phys. 122, 044103 (2005) https://doi.org/10.1063/1.1834563

Abstract

View articletitled, Improving the orbital-free density functional theory description of covalent materials

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A gauge-independent zeroth-order regular approximation to the exact relativistic Hamiltonian—Formulation and applications

Michael Filatov; Dieter Cremer

J. Chem. Phys. 122, 044104 (2005) https://doi.org/10.1063/1.1839856

Abstract

View articletitled, A gauge-independent zeroth-order regular approximation to the exact relativistic Hamiltonian—Formulation and applications

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Multireference second-order perturbation theory: How size consistent is “almost size consistent”

Jamie M. Rintelman; Ivana Adamovic; Sergey Varganov; Mark S. Gordon

J. Chem. Phys. 122, 044105 (2005) https://doi.org/10.1063/1.1817891

Abstract

View articletitled, Multireference second-order perturbation theory: How size consistent is “almost size consistent”

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Path integral evaluation of the quantum instanton rate constant for proton transfer in a polar solvent

Takeshi Yamamoto; William H. Miller

J. Chem. Phys. 122, 044106 (2005) https://doi.org/10.1063/1.1832598

Abstract

View articletitled, Path integral evaluation of the quantum instanton rate constant for proton transfer in a polar solvent

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Isotropic periodic sum: A method for the calculation of long-range interactions

Xiongwu Wu; Bernard R. Brooks

J. Chem. Phys. 122, 044107 (2005) https://doi.org/10.1063/1.1836733

Abstract

View articletitled, Isotropic periodic sum: A method for the calculation of long-range interactions

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Calculations of near-threshold cross sections for photodissociation of ${CH}^{+}$ using the Lanczos algorithm

F. Bouakline; T. P. Grozdanov; L. Andric; R. McCarroll

J. Chem. Phys. 122, 044108 (2005) https://doi.org/10.1063/1.1836760

Abstract

View articletitled, Calculations of near-threshold cross sections for photodissociation of <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi mathvariant="normal">CH</mi><mrow><mi>+</mi></mrow></msup></math> using the Lanczos algorithm

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Quantum reaction rate from higher derivatives of the thermal flux-flux autocorrelation function at time zero

Michele Ceotto; Sandy Yang; William H. Miller

J. Chem. Phys. 122, 044109 (2005) https://doi.org/10.1063/1.1839177

Abstract

View articletitled, Quantum reaction rate from higher derivatives of the thermal flux-flux autocorrelation function at time zero

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Comparison of density functionals for energy and structural differences between the high- $[^{5} T_{2g} {:(t}_{2g})^{4} {(e}_{g})^{2}]$ and low- $[^{1} A_{1g} {:(t}_{2g})^{6} {(e}_{g})^{}]$ spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, $[Fe ({NH}_{3})_{6}]^{2+}$

Antony Fouqueau; Mark E. Casida; Latévi Max Lawson Daku; Andreas Hauser; Frank Neese

J. Chem. Phys. 122, 044110 (2005) https://doi.org/10.1063/1.1839854

Abstract

View articletitled, Comparison of density functionals for energy and structural differences between the high- <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi>[</mi><mrow><mn>5</mn></mrow></msup><msub xmlns=""><mi>T</mi><mrow><mtext>2g</mtext></mrow></msub><msub xmlns=""><mi>:(t</mi><mrow><mtext>2g</mtext></mrow></msub><msup xmlns=""><mi>)</mi><mrow><mn>4</mn></mrow></msup><msub xmlns=""><mi>(e</mi><mrow><mi>g</mi></mrow></msub><msup xmlns=""><mi>)</mi><mrow><mn>2</mn></mrow></msup><mi xmlns="">]</mi></math> and low- <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi>[</mi><mrow><mn>1</mn></mrow></msup><msub xmlns=""><mi>A</mi><mrow><mtext>1g</mtext></mrow></msub><msub xmlns=""><mi>:(t</mi><mrow><mtext>2g</mtext></mrow></msub><msup xmlns=""><mi>)</mi><mrow><mn>6</mn></mrow></msup><msub xmlns=""><mi>(e</mi><mrow><mi>g</mi></mrow></msub><msup xmlns=""><mi>)</mi><mrow><mn></mn></mrow></msup><mi xmlns="">]</mi></math> spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">[</mi><mi mathvariant="normal" xmlns="">Fe</mi><mi xmlns="">(</mi><msub xmlns=""><mi mathvariant="normal">NH</mi><mrow><mn>3</mn></mrow></msub><msub xmlns=""><mi>)</mi><mrow><mn>6</mn></mrow></msub><msup xmlns=""><mi>]</mi><mrow><mtext>2+</mtext></mrow></msup></math>

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Excited electronic states of small water clusters

Daniel M. Chipman

J. Chem. Phys. 122, 044111 (2005) https://doi.org/10.1063/1.1830438

Abstract

View articletitled, Excited electronic states of small water clusters

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A general formula for the rate of resonant transfer of energy between two electric multipole moments of arbitrary order using molecular quantum electrodynamics

A. Salam

J. Chem. Phys. 122, 044112 (2005) https://doi.org/10.1063/1.1830430

Abstract

View articletitled, A general formula for the rate of resonant transfer of energy between two electric multipole moments of arbitrary order using molecular quantum electrodynamics

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Resonant transfer of excitation between two molecules using Maxwell fields

A. Salam

J. Chem. Phys. 122, 044113 (2005) https://doi.org/10.1063/1.1827596

Abstract

View articletitled, Resonant transfer of excitation between two molecules using Maxwell fields

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

Polarizabilities and hyperpolarizabilities for the atoms Al, Si, P, S, Cl, and Ar: Coupled cluster calculations

Concetta Lupinetti; Ajit J. Thakkar

J. Chem. Phys. 122, 044301 (2005) https://doi.org/10.1063/1.1834512

Abstract

View articletitled, Polarizabilities and hyperpolarizabilities for the atoms Al, Si, P, S, Cl, and Ar: Coupled cluster calculations

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A theoretical study on the inner-valence photoelectron spectra lying between 21 and 26 eV of the $O_{2}$ molecule

Kouichi Takeshita; Yosiki Sadamatu; Kiyoshi Tanaka

J. Chem. Phys. 122, 044302 (2005) https://doi.org/10.1063/1.1834565

Abstract

View articletitled, A theoretical study on the inner-valence photoelectron spectra lying between 21 and 26 eV of the <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">O</mi><mrow><mn>2</mn></mrow></msub></math> molecule

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Penning ionization electron spectroscopy of $C_{6} H_{6}$ by collision with ${He}^{} {(2}^{3} S)$ metastable atoms and classical trajectory calculations: Optimization of ab initio* model potentials

Masakazu Yamazaki; Satoshi Maeda; Naoki Kishimoto; Koichi Ohno

J. Chem. Phys. 122, 044303 (2005) https://doi.org/10.1063/1.1834900

Abstract

View articletitled, Penning ionization electron spectroscopy of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">C</mi><mrow><mn>6</mn></mrow></msub><msub xmlns=""><mi mathvariant="normal">H</mi><mrow><mn>6</mn></mrow></msub></math> by collision with <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi mathvariant="normal">He</mi><mrow><mi>*</mi></mrow></msup><msup xmlns=""><mtext>(2 </mtext><mrow><mn>3</mn></mrow></msup><mi xmlns="">S)</mi></math> metastable atoms and classical trajectory calculations: Optimization of ab initio model potentials

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Structure and energetics of two- and three-dimensional neutral, cationic, and anionic gold clusters ${Au}_{5⩽n⩽9}^{Z} (Z=0,±1)$

F. Remacle; E. S. Kryachko

J. Chem. Phys. 122, 044304 (2005) https://doi.org/10.1063/1.1830451

Abstract

View articletitled, Structure and energetics of two- and three-dimensional neutral, cationic, and anionic gold clusters <math xmlns="http://www.w3.org/1998/Math/MathML"><msubsup xmlns=""><mi mathvariant="normal">Au</mi><mrow><mtext>5⩽n⩽9</mtext></mrow><mrow><mi>Z</mi></mrow></msubsup><mtext xmlns=""> (Z=0,±1)</mtext></math>

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Ab initio calculations, potential representation and vibrational dynamics of ${He}_{2} {Br}_{2}$ van der Waals complex

Álvaro Valdés; Rita Prosmiti; Pablo Villarreal; Gerardo Delgado-Barrio

J. Chem. Phys. 122, 044305 (2005) https://doi.org/10.1063/1.1833352

Abstract

View articletitled, Ab initio calculations, potential representation and vibrational dynamics of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">He</mi><mrow><mn>2</mn></mrow></msub><msub xmlns=""><mi mathvariant="normal">Br</mi><mrow><mn>2</mn></mrow></msub></math> van der Waals complex

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Photoelectron spectroscopy of nickel-benzene cluster anions

Weijun Zheng; John M. Nilles; Owen C. Thomas; Kit H. Bowen, Jr.

J. Chem. Phys. 122, 044306 (2005) https://doi.org/10.1063/1.1839864

Abstract

View articletitled, Photoelectron spectroscopy of nickel-benzene cluster anions

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Molecular beam studies of the F atom reaction with propyne: Site specific reactivity

Qin Ran; Chung Hsin Yang; Yuan T. Lee; I-Chung Lu; Guanlin Shen; Ling Wang; Xueming Yang

J. Chem. Phys. 122, 044307 (2005) https://doi.org/10.1063/1.1839865

Abstract

View articletitled, Molecular beam studies of the F atom reaction with propyne: Site specific reactivity

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Ab initio potential energy and dipole moment surfaces for $H_{5} O_{2}^{+}$

Xinchuan Huang; Bastiaan J. Braams; Joel M. Bowman

J. Chem. Phys. 122, 044308 (2005) https://doi.org/10.1063/1.1834500

Abstract

View articletitled, Ab initio potential energy and dipole moment surfaces for <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">H</mi><mrow><mn>5</mn></mrow></msub><msubsup xmlns=""><mi mathvariant="normal">O</mi><mrow><mn>2</mn></mrow><mrow><mi>+</mi></mrow></msubsup></math>

Supplementary Material

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Origin of the magic numbers of water clusters with an excess electron

Han Myoung Lee; Seung Bum Suh; P. Tarakeshwar; Kwang S. Kim

J. Chem. Phys. 122, 044309 (2005) https://doi.org/10.1063/1.1834502

Abstract

View articletitled, Origin of the magic numbers of water clusters with an excess electron

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A theoretical study of bond selective photochemistry in ${CH}_{2} BrI$

Kun Liu; Hongmei Zhao; Caixia Wang; Aihua Zhang; Siyu Ma; Zonghe Li

J. Chem. Phys. 122, 044310 (2005) https://doi.org/10.1063/1.1835955

Abstract

View articletitled, A theoretical study of bond selective photochemistry in <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">CH</mi><mrow><mn>2</mn></mrow></msub><mi mathvariant="normal" xmlns="">BrI</mi></math>

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Mass-analyzed threshold ionization spectroscopy of the rotamers of $p-n$ -propylphenol cations and configuration effect

Changyong Li; Jung Lee Lin; Wen Bih Tzeng

J. Chem. Phys. 122, 044311 (2005) https://doi.org/10.1063/1.1839863

Abstract

View articletitled, Mass-analyzed threshold ionization spectroscopy of the rotamers of <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">p-n</mi></math>-propylphenol cations and configuration effect

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Separation of quadrupolar and chemical/paramagnetic shift interactions in two-dimensional ${}^{2}H (I=1)$ nuclear magnetic resonance spectroscopy

Sasa Antonijevic; Stephen Wimperis

J. Chem. Phys. 122, 044312 (2005) https://doi.org/10.1063/1.1807814

Abstract

View articletitled, Separation of quadrupolar and chemical/paramagnetic shift interactions in two-dimensional <math xmlns="http://www.w3.org/1998/Math/MathML"><mmultiscripts xmlns=""><mi mathvariant="normal">H</mi><mtext></mtext><mtext></mtext><mprescripts></mprescripts><mtext></mtext><mn>2</mn></mmultiscripts><mtext xmlns=""> (I=1)</mtext></math> nuclear magnetic resonance spectroscopy

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Quantum chemical study of the electronic structure of ${NiCH}_{2}^{+}$ in its ground state and low-lying electronic excited states

Sébastien Villaume; Chantal Daniel; Alain Strich; S. Ajith Perera; Rodney J. Bartlett

J. Chem. Phys. 122, 044313 (2005) https://doi.org/10.1063/1.1834897

Abstract

View articletitled, Quantum chemical study of the electronic structure of <math xmlns="http://www.w3.org/1998/Math/MathML"><msubsup xmlns=""><mi mathvariant="normal">NiCH</mi><mrow><mn>2</mn></mrow><mrow><mi>+</mi></mrow></msubsup></math> in its ground state and low-lying electronic excited states

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Vibrational overtone spectroscopy of jet-cooled methanol from 5000 to 14 000 cm⁻¹

David Rueda; Oleg V. Boyarkin; Thomas R. Rizzo; Andrei Chirokolava; David S. Perry

J. Chem. Phys. 122, 044314 (2005) https://doi.org/10.1063/1.1833353

Abstract

View articletitled, Vibrational overtone spectroscopy of jet-cooled methanol from 5000 to 14 000 cm−1

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Cyclic- $N_{3} .$ II. Significant geometric phase effects in the vibrational spectra

Dmitri Babikov; Brian K. Kendrick; Peng Zhang; Keiji Morokuma

J. Chem. Phys. 122, 044315 (2005) https://doi.org/10.1063/1.1824905

Abstract

View articletitled, Cyclic-<math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">N</mi><mrow><mn>3</mn></mrow></msub><mi xmlns="">.</mi></math> II. Significant geometric phase effects in the vibrational spectra

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Polarization effects and charge separation in AgCl-water clusters

S. S. M. C. Godinho; P. Cabral do Couto; B. J. Costa Cabral

J. Chem. Phys. 122, 044316 (2005) https://doi.org/10.1063/1.1826032

Abstract

View articletitled, Polarization effects and charge separation in AgCl-water clusters

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Electronic structure of the calcium monohydroxide radical

Caroline M. Taylor; Rajat K. Chaudhuri; Karl F. Freed

J. Chem. Phys. 122, 044317 (2005) https://doi.org/10.1063/1.1834511

Abstract

View articletitled, Electronic structure of the calcium monohydroxide radical

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The dissociation dynamics of $He⋯I^{35} Cl {(B,v}^{'} =2,3)$ complexes with varying amounts of internal energy

Joshua P. Darr; Richard A. Loomis; Anne B. McCoy

J. Chem. Phys. 122, 044318 (2005) https://doi.org/10.1063/1.1829971

Abstract

View articletitled, The dissociation dynamics of <math xmlns="http://www.w3.org/1998/Math/MathML"><mi mathvariant="normal" xmlns="">He⋯I</mi><msup xmlns=""><mi> </mi><mrow><mn>35</mn></mrow></msup><mi mathvariant="normal" xmlns="">Cl</mi><msup xmlns=""><mi>(B,v</mi><mrow><mi>′</mi></mrow></msup><mtext xmlns="">=2,3)</mtext></math> complexes with varying amounts of internal energy

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Molecular dynamics simulations of cluster nucleation during inert gas condensation

Pavel Krasnochtchekov; R. S. Averback

J. Chem. Phys. 122, 044319 (2005) https://doi.org/10.1063/1.1829973

Abstract

View articletitled, Molecular dynamics simulations of cluster nucleation during inert gas condensation

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

Electron tunneling dynamics in anharmonic bath

Yuri Dahnovsky

J. Chem. Phys. 122, 044501 (2005) https://doi.org/10.1063/1.1836734

Abstract

View articletitled, Electron tunneling dynamics in anharmonic bath

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On the microscopic theory of polar solvation dynamics

Dmitry V. Matyushov

J. Chem. Phys. 122, 044502 (2005) https://doi.org/10.1063/1.1836752

Abstract

View articletitled, On the microscopic theory of polar solvation dynamics

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Calculation of crystal and molecular structures of carbon disulfide ${CS}_{2}$

M.-M. Thiéry; C. Rérat

J. Chem. Phys. 122, 044503 (2005) https://doi.org/10.1063/1.1834896

Abstract

View articletitled, Calculation of crystal and molecular structures of carbon disulfide <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">CS</mi><mrow><mn>2</mn></mrow></msub></math>

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An application of the novel quantum mechanical/molecular mechanical method combined with the theory of energy representation: An ionic dissociation of a water molecule in the supercritical water

Hideaki Takahashi; Wataru Satou; Takumi Hori; Tomoshige Nitta

J. Chem. Phys. 122, 044504 (2005) https://doi.org/10.1063/1.1839858

Abstract

View articletitled, An application of the novel quantum mechanical/molecular mechanical method combined with the theory of energy representation: An ionic dissociation of a water molecule in the supercritical water

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Cooling rate dependence of specific heat in systems out of equilibrium

T. Tao; T. Odagaki; A. Yoshimori

J. Chem. Phys. 122, 044505 (2005) https://doi.org/10.1063/1.1840488

Abstract

View articletitled, Cooling rate dependence of specific heat in systems out of equilibrium

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Dynamics of circular hydrogen bond array in calix[4]arene in a nonpolar solvent: A nuclear magnetic resonance study

Jan Lang; Veronika Deckerová; Jiřı́ Czernek; Pavel Lhoták

J. Chem. Phys. 122, 044506 (2005) https://doi.org/10.1063/1.1814971

Abstract

View articletitled, Dynamics of circular hydrogen bond array in calix[4]arene in a nonpolar solvent: A nuclear magnetic resonance study

Supplementary Material

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Cluster formation in two-Yukawa fluids

Yun Liu; Wei-Ren Chen; Sow-Hsin Chen

J. Chem. Phys. 122, 044507 (2005) https://doi.org/10.1063/1.1830433

Abstract

View articletitled, Cluster formation in two-Yukawa fluids

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Extended-range order, diverging static length scales, and local structure formation in cold Lennard-Jones fluids

Paul C. Whitford; George D. J. Phillies

J. Chem. Phys. 122, 044508 (2005) https://doi.org/10.1063/1.1836751

Abstract

View articletitled, Extended-range order, diverging static length scales, and local structure formation in cold Lennard-Jones fluids

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A femtosecond study of the infrared-driven cis-trans isomerization of nitrous acid (HONO)

Roland Schanz; Virgiliu Boţan; Peter Hamm

J. Chem. Phys. 122, 044509 (2005) https://doi.org/10.1063/1.1834567

Abstract

View articletitled, A femtosecond study of the infrared-driven cis-trans isomerization of nitrous acid (HONO)

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A molecular dynamics computer simulation study of room-temperature ionic liquids. I. Equilibrium solvation structure and free energetics

Y. Shim; M. Y. Choi; Hyung J. Kim

J. Chem. Phys. 122, 044510 (2005) https://doi.org/10.1063/1.1819317

Abstract

View articletitled, A molecular dynamics computer simulation study of room-temperature ionic liquids. I. Equilibrium solvation structure and free energetics

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A molecular dynamics computer simulation study of room-temperature ionic liquids. II. Equilibrium and nonequilibrium solvation dynamics

Y. Shim; M. Y. Choi; Hyung J. Kim

J. Chem. Phys. 122, 044511 (2005) https://doi.org/10.1063/1.1819318

Abstract

View articletitled, A molecular dynamics computer simulation study of room-temperature ionic liquids. II. Equilibrium and nonequilibrium solvation dynamics

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Heteronuclear dipolar recoupling in solid-state nuclear magnetic resonance by amplitude-, phase-, and frequency-modulated Lee–Goldburg cross-polarization

Sergey V. Dvinskikh; Herbert Zimmermann; Arnold Maliniak; Dick Sandström

J. Chem. Phys. 122, 044512 (2005) https://doi.org/10.1063/1.1834569

Abstract

View articletitled, Heteronuclear dipolar recoupling in solid-state nuclear magnetic resonance by amplitude-, phase-, and frequency-modulated Lee–Goldburg cross-polarization

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Collision statistics, thermodynamics, and transport coefficients of hard hyperspheres in three, four, and five dimensions

L. Lue

J. Chem. Phys. 122, 044513 (2005) https://doi.org/10.1063/1.1834498

Abstract

View articletitled, Collision statistics, thermodynamics, and transport coefficients of hard hyperspheres in three, four, and five dimensions

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Ultrafast molecular dynamics of liquid aromatic molecules and the mixtures with ${CCl}_{4}$

Hideaki Shirota

J. Chem. Phys. 122, 044514 (2005) https://doi.org/10.1063/1.1840420

Abstract

View articletitled, Ultrafast molecular dynamics of liquid aromatic molecules and the mixtures with <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">CCl</mi><mrow><mn>4</mn></mrow></msub></math>

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Mean-field cage theory for the freezing of hard-sphere fluids

Xian-Zhi Wang

J. Chem. Phys. 122, 044515 (2005) https://doi.org/10.1063/1.1840444

Abstract

View articletitled, Mean-field cage theory for the freezing of hard-sphere fluids

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Feedback loops for chaos in activator-inhibitor systems

Anke Sensse; Markus Eiswirth

J. Chem. Phys. 122, 044516 (2005) https://doi.org/10.1063/1.1840511

Abstract

View articletitled, Feedback loops for chaos in activator-inhibitor systems

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Surfaces, Interfaces, and Materials

Six-dimensional quantum dynamics of dissociative chemisorption of $H_{2}$ on Ru(0001)

Jonathan K. Vincent; Roar A. Olsen; Geert-Jan Kroes; Marcello Luppi; Evert-Jan Baerends

J. Chem. Phys. 122, 044701 (2005) https://doi.org/10.1063/1.1834914

Abstract

View articletitled, Six-dimensional quantum dynamics of dissociative chemisorption of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">H</mi><mrow><mn>2</mn></mrow></msub></math> on Ru(0001)

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Brownian dynamics simulation study of self-assembly of amphiphiles with large hydrophilic heads

Geuorgui K. Bourov; Aniket Bhattacharya

J. Chem. Phys. 122, 044702 (2005) https://doi.org/10.1063/1.1834495

Abstract

View articletitled, Brownian dynamics simulation study of self-assembly of amphiphiles with large hydrophilic heads

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Intermolecular effect in molecular electronics

Rui Liu; San-Huang Ke; Harold U. Baranger; Weitao Yang

J. Chem. Phys. 122, 044703 (2005) https://doi.org/10.1063/1.1825377

Abstract

View articletitled, Intermolecular effect in molecular electronics

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Effect of the Ar–Ni(s) potential on the cross section for $Ar + {CH}_{4} / Ni {111}$ collision-induced desorption and the need for a more accurate ${CH}_{4} / Ni {111}$ potential

Lipeng Sun; Kirk A. Peterson; Yuri Alexeev; Theresa Windus; James Kindt; William L. Hase

J. Chem. Phys. 122, 044704 (2005) https://doi.org/10.1063/1.1829993

Abstract

View articletitled, Effect of the Ar–Ni(s) potential on the cross section for <math xmlns="http://www.w3.org/1998/Math/MathML"><mi mathvariant="normal" xmlns="">Ar</mi><mi xmlns="">+</mi><msub xmlns=""><mi mathvariant="normal">CH</mi><mrow><mn>4</mn></mrow></msub><mi xmlns="">/</mi><mi mathvariant="normal" xmlns="">Ni</mi><mtext xmlns="">{111}</mtext></math> collision-induced desorption and the need for a more accurate <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">CH</mi><mrow><mn>4</mn></mrow></msub><mi xmlns="">/</mi><mi mathvariant="normal" xmlns="">Ni</mi><mtext xmlns="">{111}</mtext></math> potential

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Adsorption dynamics of ${CO}_{2}$ on Zn-ZnO(0001): A molecular beam study

J. Wang; U. Burghaus

J. Chem. Phys. 122, 044705 (2005) https://doi.org/10.1063/1.1834490

Abstract

View articletitled, Adsorption dynamics of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">CO</mi><mrow><mn>2</mn></mrow></msub></math> on Zn-ZnO(0001): A molecular beam study

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A surface x-ray study of the structure and morphology of the oxidized Pd(001) surface

A. Stierle; N. Kasper; H. Dosch; E. Lundgren; J. Gustafson; A. Mikkelsen; J. N. Andersen

J. Chem. Phys. 122, 044706 (2005) https://doi.org/10.1063/1.1834491

Abstract

View articletitled, A surface x-ray study of the structure and morphology of the oxidized Pd(001) surface

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Characterization of methoxy adsorption on some transition metals: A first principles density functional theory study

Gui-Chang Wang; Yu-Hua Zhou; Junji Nakamura

J. Chem. Phys. 122, 044707 (2005) https://doi.org/10.1063/1.1839552

Abstract

View articletitled, Characterization of methoxy adsorption on some transition metals: A first principles density functional theory study

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Efficient silicon surface and cluster modeling using quantum capping potentials

Gino A. DiLabio; Robert A. Wolkow; Erin R. Johnson

J. Chem. Phys. 122, 044708 (2005) https://doi.org/10.1063/1.1839857

Abstract

View articletitled, Efficient silicon surface and cluster modeling using quantum capping potentials

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Exciton dynamics of GaSe nanoparticle aggregates

H. Tu; K. Mogyorosi; D. F. Kelley

J. Chem. Phys. 122, 044709 (2005) https://doi.org/10.1063/1.1835892

Abstract

View articletitled, Exciton dynamics of GaSe nanoparticle aggregates

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Symmetry, delocalization, and molecular conductance

P. Delaney; M. Nolan; J. C. Greer

J. Chem. Phys. 122, 044710 (2005) https://doi.org/10.1063/1.1836754

Abstract

View articletitled, Symmetry, delocalization, and molecular conductance

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The proper structure of cubic ice confined in mesopores

Kunimitsu Morishige; Hiroaki Uematsu

J. Chem. Phys. 122, 044711 (2005) https://doi.org/10.1063/1.1836756

Abstract

View articletitled, The proper structure of cubic ice confined in mesopores

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Density-functional study of oxygen adsorption on Mo(112)

Adam Kiejna; R. M. Nieminen

J. Chem. Phys. 122, 044712 (2005) https://doi.org/10.1063/1.1836755

Abstract

View articletitled, Density-functional study of oxygen adsorption on Mo(112)

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Reflection absorption infrared spectroscopy and temperature programmed desorption investigations of the interaction of methanol with a graphite surface

A. S. Bolina; A. J. Wolff; W. A. Brown

J. Chem. Phys. 122, 044713 (2005) https://doi.org/10.1063/1.1839554

Abstract

View articletitled, Reflection absorption infrared spectroscopy and temperature programmed desorption investigations of the interaction of methanol with a graphite surface

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A diffusion model for the fluids confined in micropores

Ying-Chun Liu; Qi Wang; Xiao-Feng Li

J. Chem. Phys. 122, 044714 (2005) https://doi.org/10.1063/1.1839557

Abstract

View articletitled, A diffusion model for the fluids confined in micropores

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Oxygen island formation on Pt(111) studied by dynamic Monte Carlo simulation

Masanari Nagasaka; Hiroshi Kondoh; Ikuyo Nakai; Toshiaki Ohta

J. Chem. Phys. 122, 044715 (2005) https://doi.org/10.1063/1.1835270

Abstract

View articletitled, Oxygen island formation on Pt(111) studied by dynamic Monte Carlo simulation

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Polymers, Biopolymers, and Complex Systems

Pore formation in fluctuating membranes

Oded Farago; Christian D. Santangelo

J. Chem. Phys. 122, 044901 (2005) https://doi.org/10.1063/1.1835952

Abstract

View articletitled, Pore formation in fluctuating membranes

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Rings-on-a-string chain structure in DNA

Naomi Miyazawa; Takahiro Sakaue; Kenichi Yoshikawa; Raoul Zana

J. Chem. Phys. 122, 044902 (2005) https://doi.org/10.1063/1.1839860

Abstract

View articletitled, Rings-on-a-string chain structure in DNA

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Electrostatic correlations and fluctuations for ion binding to a finite length polyelectrolyte

Zhi-Jie Tan; Shi-Jie Chen

J. Chem. Phys. 122, 044903 (2005) https://doi.org/10.1063/1.1842059

Abstract

View articletitled, Electrostatic correlations and fluctuations for ion binding to a finite length polyelectrolyte

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Phase separation of saturated and mono-unsaturated lipids as determined from a microscopic model

R. Elliott; K. Katsov; M. Schick; I. Szleifer

J. Chem. Phys. 122, 044904 (2005) https://doi.org/10.1063/1.1836753

Abstract

View articletitled, Phase separation of saturated and mono-unsaturated lipids as determined from a microscopic model

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Diffusion of spheres in crowded suspensions of rods

Kyongok Kang; J. Gapinski; M. P. Lettinga; J. Buitenhuis; G. Meier; M. Ratajczyk; Jan K. G. Dhont; A. Patkowski

J. Chem. Phys. 122, 044905 (2005) https://doi.org/10.1063/1.1834895

Abstract

View articletitled, Diffusion of spheres in crowded suspensions of rods

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Static and dynamic structures of spherical nonionic surfactant micelles during the disorder-order transition

M. Imai; I. Yoshida; T. Iwaki; K. Nakaya

J. Chem. Phys. 122, 044906 (2005) https://doi.org/10.1063/1.1839559

Abstract

View articletitled, Static and dynamic structures of spherical nonionic surfactant micelles during the disorder-order transition

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Coarse-grained computations for a micellar system

Dmitry I. Kopelevich; Athanassios Z. Panagiotopoulos; Ioannis G. Kevrekidis

J. Chem. Phys. 122, 044907 (2005) https://doi.org/10.1063/1.1839173

Abstract

View articletitled, Coarse-grained computations for a micellar system

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Coarse-grained kinetic computations for rare events: Application to micelle formation

Dmitry I. Kopelevich; Athanassios Z. Panagiotopoulos; Ioannis G. Kevrekidis

J. Chem. Phys. 122, 044908 (2005) https://doi.org/10.1063/1.1839174

Abstract

View articletitled, Coarse-grained kinetic computations for rare events: Application to micelle formation

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LETTERS TO THE EDITOR

Notes

Further application of the constrained fluid λ-integration method

Gregory Grochola

J. Chem. Phys. 122, 046101 (2005) https://doi.org/10.1063/1.1842068

Abstract

View articletitled, Further application of the constrained fluid λ-integration method

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Errata

Erratum: “The Kirkwood–Buff theory and the effect of cosolvents on biochemical reactions” [J. Chem. Phys. 121, 9147 (2004)]

Seishi Shimizu; Chandra L. Boon

J. Chem. Phys. 122, 049901 (2005) https://doi.org/10.1063/1.1839577

Abstract

View articletitled, Erratum: “The Kirkwood–Buff theory and the effect of cosolvents on biochemical reactions” [J. Chem. Phys. 121, 9147 (2004)]

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Erratum: “Phenylene ring dynamics in bisphenol-A-polysulfone by neutron scattering” [J. Chem. Phys. 120, 423 (2004)]

S. Arrese-Igor; A. Arbe; A. Alegrı́a; J. Colmenero; B. Frick

J. Chem. Phys. 122, 049902 (2005) https://doi.org/10.1063/1.1839573

Abstract

View articletitled, Erratum: “Phenylene ring dynamics in bisphenol-A-polysulfone by neutron scattering” [J. Chem. Phys. 120, 423 (2004)]

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Issues

COMMUNICATIONS

ARTICLES

Theoretical Methods and Algorithms

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

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

Surfaces, Interfaces, and Materials

Polymers, Biopolymers, and Complex Systems

LETTERS TO THE EDITOR

Notes

Errata

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