Skip Nav Destination

Issues

Select Decade

Select Year

Issue

COMMUNICATIONS

Approaching the Hartree–Fock limit by perturbative methods

Jia Deng; Andrew T. B. Gilbert; Peter M. W. Gill

J. Chem. Phys. 130, 231101 (2009) https://doi.org/10.1063/1.3152864

Abstract

View articletitled, Approaching the Hartree–Fock limit by perturbative methods

Open the PDF for in another window

Controlling molecular rotational population by wave-packet interference

Chengyin Wu; Guiping Zeng; Yunan Gao; Nan Xu; Liang-You Peng; Hongbing Jiang; Qihuang Gong

J. Chem. Phys. 130, 231102 (2009) https://doi.org/10.1063/1.3155063

Abstract

View articletitled, Controlling molecular rotational population by wave-packet interference

Open the PDF for in another window

Auger recombination and excited state relaxation dynamics in ${Hg}_{n}^{-}$ $(n = 9 - 20)$ anion clusters

Graham B. Griffin; Oli T. Ehrler; Aster Kammrath; Ryan M. Young; Ori Cheshnovsky; Daniel M. Neumark

J. Chem. Phys. 130, 231103 (2009) https://doi.org/10.1063/1.3149562

Abstract

View articletitled, Auger recombination and excited state relaxation dynamics in <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mmultiscripts><mrow><mtext>Hg</mtext></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><mi>n</mi><mo>=</mo><mn>9</mn><mo>–</mo><mn>20</mn></mrow><mo>)</mo></mrow></mrow></math> anion clusters

Open the PDF for in another window

Strong fields induce ultrafast rearrangement of H atoms in $H_{2} O$

F. A. Rajgara; A. K. Dharmadhikari; D. Mathur; C. P. Safvan

J. Chem. Phys. 130, 231104 (2009) https://doi.org/10.1063/1.3157234

Abstract

View articletitled, Strong fields induce ultrafast rearrangement of H atoms in <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mtext>H</mtext><mn>2</mn></msub><mtext>O</mtext></mrow></math>

Open the PDF for in another window

Formation of a dual hydrogen bond in the $N - H \dots C = O$ moiety in the indole- ${(N-methylacetamide)}_{1}$ cluster revealed by IR-dip spectroscopy with natural bond orbital analysis

Kenji Sakota; Yuiga Shimazaki; Hiroshi Sekiya

J. Chem. Phys. 130, 231105 (2009) https://doi.org/10.1063/1.3157254

Abstract

View articletitled, Formation of a dual hydrogen bond in the <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mtext>N</mtext><mo>–</mo><mtext>H</mtext><mo>⋯</mo><mtext>C</mtext><mo>=</mo><mtext>O</mtext></mrow></math> moiety in the indole-<math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mrow><mrow><mo>(</mo><mrow><mtext>N-methylacetamide</mtext></mrow><mo>)</mo></mrow></mrow><mn>1</mn></msub></mrow></math> cluster revealed by IR-dip spectroscopy with natural bond orbital analysis

Open the PDF for in another window

ARTICLES

Theoretical Methods and Algorithms

Langevin thermostat for rigid body dynamics

Ruslan L. Davidchack; Richard Handel; M. V. Tretyakov

J. Chem. Phys. 130, 234101 (2009) https://doi.org/10.1063/1.3149788

Abstract

View articletitled, Langevin thermostat for rigid body dynamics

Open the PDF for in another window

The initial and final states of electron and energy transfer processes: Diabatization as motivated by system-solvent interactions

Joseph E. Subotnik; Robert J. Cave; Ryan P. Steele; Neil Shenvi

J. Chem. Phys. 130, 234102 (2009) https://doi.org/10.1063/1.3148777

Abstract

View articletitled, The initial and final states of electron and energy transfer processes: Diabatization as motivated by system-solvent interactions

Supplementary Material

Open the PDF for in another window

A phase-field approach to no-slip boundary conditions in dissipative particle dynamics and other particle models for fluid flow in geometrically complex confined systems

Zhijie Xu; Paul Meakin

J. Chem. Phys. 130, 234103 (2009) https://doi.org/10.1063/1.3152634

Abstract

View articletitled, A phase-field approach to no-slip boundary conditions in dissipative particle dynamics and other particle models for fluid flow in geometrically complex confined systems

Open the PDF for in another window

Computation of potential energy surfaces with the multireference correlation consistent composite approach

Benjamin Mintz; T. Gavin Williams; Levi Howard; Angela K. Wilson

J. Chem. Phys. 130, 234104 (2009) https://doi.org/10.1063/1.3149387

Abstract

View articletitled, Computation of potential energy surfaces with the multireference correlation consistent composite approach

Supplementary Material

Open the PDF for in another window

Simultaneous escaping of explicit and hidden free energy barriers: Application of the orthogonal space random walk strategy in generalized ensemble based conformational sampling

Lianqing Zheng; Mengen Chen; Wei Yang

J. Chem. Phys. 130, 234105 (2009) https://doi.org/10.1063/1.3153841

Abstract

View articletitled, Simultaneous escaping of explicit and hidden free energy barriers: Application of the orthogonal space random walk strategy in generalized ensemble based conformational sampling

Open the PDF for in another window

Effective atomic orbitals for fuzzy atoms

I. Mayer; P. Salvador

J. Chem. Phys. 130, 234106 (2009) https://doi.org/10.1063/1.3153482

Abstract

View articletitled, Effective atomic orbitals for fuzzy atoms

Open the PDF for in another window

The influence of dissipation on the quantum-classical correspondence: Stability of stochastic trajectories

Maksym Kryvohuz; Jianshu Cao

J. Chem. Phys. 130, 234107 (2009) https://doi.org/10.1063/1.3154142

Abstract

View articletitled, The influence of dissipation on the quantum-classical correspondence: Stability of stochastic trajectories

Open the PDF for in another window

On the determination of optimized, fully quadratic, coupled state quasidiabatic Hamiltonians for determining bound state vibronic spectra

Xiaolei Zhu; David R. Yarkony

J. Chem. Phys. 130, 234108 (2009) https://doi.org/10.1063/1.3155392

Abstract

View articletitled, On the determination of optimized, fully quadratic, coupled state quasidiabatic Hamiltonians for determining bound state vibronic spectra

Open the PDF for in another window

Harmonic oscillator in presence of nonequilibrium environment

Jyotipratim Ray Chaudhuri; Pinaki Chaudhury; Sudip Chattopadhyay

J. Chem. Phys. 130, 234109 (2009) https://doi.org/10.1063/1.3155698

Abstract

View articletitled, Harmonic oscillator in presence of nonequilibrium environment

Open the PDF for in another window

On the adequacy of the Redfield equation and related approaches to the study of quantum dynamics in electronic energy transfer

Akihito Ishizaki; Graham R. Fleming

J. Chem. Phys. 130, 234110 (2009) https://doi.org/10.1063/1.3155214

Abstract

View articletitled, On the adequacy of the Redfield equation and related approaches to the study of quantum dynamics in electronic energy transfer

Open the PDF for in another window

Unified treatment of quantum coherent and incoherent hopping dynamics in electronic energy transfer: Reduced hierarchy equation approach

Akihito Ishizaki; Graham R. Fleming

J. Chem. Phys. 130, 234111 (2009) https://doi.org/10.1063/1.3155372

Abstract

View articletitled, Unified treatment of quantum coherent and incoherent hopping dynamics in electronic energy transfer: Reduced hierarchy equation approach

Open the PDF for in another window

Development and assessment of a short-range meta-GGA functional

Erich Goll; Matthias Ernst; Franzeska Moegle-Hofacker; Hermann Stoll

J. Chem. Phys. 130, 234112 (2009) https://doi.org/10.1063/1.3152221

Abstract

View articletitled, Development and assessment of a short-range meta-GGA functional

Supplementary Material

Open the PDF for in another window

Multiple coherent states for first-principles semiclassical initial value representation molecular dynamics

Michele Ceotto; Sule Atahan; Gian Franco Tantardini; Alán Aspuru-Guzik

J. Chem. Phys. 130, 234113 (2009) https://doi.org/10.1063/1.3155062

Abstract

View articletitled, Multiple coherent states for first-principles semiclassical initial value representation molecular dynamics

Open the PDF for in another window

High-performance ab initio density matrix renormalization group method: Applicability to large-scale multireference problems for metal compounds

Yuki Kurashige; Takeshi Yanai

J. Chem. Phys. 130, 234114 (2009) https://doi.org/10.1063/1.3152576

Abstract

View articletitled, High-performance ab initio density matrix renormalization group method: Applicability to large-scale multireference problems for metal compounds

Open the PDF for in another window

Car–Parrinello density matrix search with a first principles fictitious electron mass method for electronic wave function optimization

Xiaosong Li; Christopher L. Moss; Wenkel Liang; Yong Feng

J. Chem. Phys. 130, 234115 (2009) https://doi.org/10.1063/1.3155082

Abstract

View articletitled, Car–Parrinello density matrix search with a first principles fictitious electron mass method for electronic wave function optimization

Open the PDF for in another window

Measurement of work in single-molecule pulling experiments

Alessandro Mossa; Sara de Lorenzo; Josep Maria Huguet; Felix Ritort

J. Chem. Phys. 130, 234116 (2009) https://doi.org/10.1063/1.3155084

Abstract

View articletitled, Measurement of work in single-molecule pulling experiments

Open the PDF for in another window

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

A reanalysis of the $\tilde{A} {{}^{1}A}^{″} - \tilde{X} {{}^{1}A}^{'}$ transition of CFBr

Benjamin S. Truscott; Nicola L. Elliott; Colin M. Western

J. Chem. Phys. 130, 234301 (2009) https://doi.org/10.1063/1.3149785

Abstract

View articletitled, A reanalysis of the <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mover accent="true"><mi>A</mi><mo stretchy="false">̃</mo></mover><mtext> </mtext><msup><mrow><mmultiscripts><mi>A</mi><mprescripts></mprescripts><mtext></mtext><mn>1</mn></mmultiscripts></mrow><mo>″</mo></msup><mo>−</mo><mover accent="true"><mi>X</mi><mo stretchy="false">̃</mo></mover><mtext> </mtext><msup><mrow><mmultiscripts><mi>A</mi><mprescripts></mprescripts><mtext></mtext><mn>1</mn></mmultiscripts></mrow><mo>′</mo></msup></mrow></math> transition of CFBr

Supplementary Material

Open the PDF for in another window

Symmetry-adapted density matrix renormalization group calculations of the primary excited states of poly(para-phenylene vinylene)

Robert J. Bursill; William Barford

J. Chem. Phys. 130, 234302 (2009) https://doi.org/10.1063/1.3149536

Abstract

View articletitled, Symmetry-adapted density matrix renormalization group calculations of the primary excited states of poly(para-phenylene vinylene)

Open the PDF for in another window

Coupled-surface investigation of the photodissociation of ${NH}_{3} (\tilde{A})$ ⁠: Effect of exciting the symmetric and antisymmetric stretching modes

David Bonhommeau; Rosendo Valero; Donald G. Truhlar; Ahren W. Jasper

J. Chem. Phys. 130, 234303 (2009) https://doi.org/10.1063/1.3132222

Abstract

View articletitled, Coupled-surface investigation of the photodissociation of <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mrow><mtext>NH</mtext></mrow><mn>3</mn></msub><mrow><mo>(</mo><mrow><mover accent="true"><mi>A</mi><mo stretchy="false">̃</mo></mover></mrow><mo>)</mo></mrow></mrow></math>⁠: Effect of exciting the symmetric and antisymmetric stretching modes

Open the PDF for in another window

A laboratory and theoretical study of protonated carbon disulfide, ${HSCS}^{+}$

M. C. McCarthy; P. Thaddeus; Jeremiah J. Wilke; Henry F. Schaefer, III

J. Chem. Phys. 130, 234304 (2009) https://doi.org/10.1063/1.3137057

Abstract

View articletitled, A laboratory and theoretical study of protonated carbon disulfide, <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msup><mrow><mtext>HSCS</mtext></mrow><mo>+</mo></msup></mrow></math>

Supplementary Material

Open the PDF for in another window

Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water-dimer III: Mixed Jacobi-valence parametrization and benchmark results for the zero point energy, vibrationally excited states, and infrared spectrum

Oriol Vendrell; Michael Brill; Fabien Gatti; David Lauvergnat; Hans-Dieter Meyer

J. Chem. Phys. 130, 234305 (2009) https://doi.org/10.1063/1.3152488

Abstract

View articletitled, Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water-dimer III: Mixed Jacobi-valence parametrization and benchmark results for the zero point energy, vibrationally excited states, and infrared spectrum

Supplementary Material

Open the PDF for in another window

Photodissociation dynamics of ${IrBr}_{6}^{2 -}$ dianions by time-resolved photoelectron spectroscopy

Christian Rensing; Oli T. Ehrler; Ji-Ping Yang; Andreas-Neil Unterreiner; Manfred M. Kappes

J. Chem. Phys. 130, 234306 (2009) https://doi.org/10.1063/1.3148377

Abstract

View articletitled, Photodissociation dynamics of <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msubsup><mrow><mtext>IrBr</mtext></mrow><mrow><mn>6</mn></mrow><mrow><mn>2</mn><mo>−</mo></mrow></msubsup></mrow></math> dianions by time-resolved photoelectron spectroscopy

Supplementary Material

Open the PDF for in another window

Study of the interaction between water and hydrogen sulfide with polycyclic aromatic hydrocarbons

Enrique M. Cabaleiro-Lago; Jorge A. Carrazana-García; Jesús Rodríguez-Otero

J. Chem. Phys. 130, 234307 (2009) https://doi.org/10.1063/1.3152577

Abstract

View articletitled, Study of the interaction between water and hydrogen sulfide with polycyclic aromatic hydrocarbons

Open the PDF for in another window

A crossed beams and ab initio investigation on the formation of cyanodiacetylene in the reaction of cyano radicals with diacetylene

Fangtong Zhang; Seol Kim; Ralf I. Kaiser; Adeel Jamal; Alexander M. Mebel

J. Chem. Phys. 130, 234308 (2009) https://doi.org/10.1063/1.3152714

Abstract

View articletitled, A crossed beams and ab initio investigation on the formation of cyanodiacetylene in the reaction of cyano radicals with diacetylene

Supplementary Material

Open the PDF for in another window

Oxidation of Al doped Au clusters: A first principles study

Chinagandham Rajesh; Chiranjib Majumder

J. Chem. Phys. 130, 234309 (2009) https://doi.org/10.1063/1.3149849

Abstract

View articletitled, Oxidation of Al doped Au clusters: A first principles study

Open the PDF for in another window

A combined experimental and theoretical study on realizing and using laser controlled torsion of molecules

C. B. Madsen; L. B. Madsen; S. S. Viftrup; M. P. Johansson; T. B. Poulsen; L. Holmegaard; V. Kumarappan; K. A. Jørgensen; H. Stapelfeldt

J. Chem. Phys. 130, 234310 (2009) https://doi.org/10.1063/1.3149789

Abstract

View articletitled, A combined experimental and theoretical study on realizing and using laser controlled torsion of molecules

Open the PDF for in another window

OH produced from $o$ -nitrophenol photolysis: A combined experimental and theoretical investigation

Shi-Bo Cheng; Can-Hua Zhou; Hong-Ming Yin; Ju-Long Sun; Ke-Li Han

J. Chem. Phys. 130, 234311 (2009) https://doi.org/10.1063/1.3152635

Abstract

View articletitled, OH produced from <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">o</mi></math>-nitrophenol photolysis: A combined experimental and theoretical investigation

Open the PDF for in another window

Anomalous enrichment of ${}^{17}O$ and ${}^{13}C$ in photodissociation products of ${CO}_{2}$ ⁠: Possible role of nuclear spin

Sasadhar Mahata; S. K. Bhattacharya

J. Chem. Phys. 130, 234312 (2009) https://doi.org/10.1063/1.3153845

Abstract

View articletitled, Anomalous enrichment of <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mmultiscripts><mtext>O</mtext><mprescripts></mprescripts><mtext></mtext><mrow><mn>17</mn></mrow></mmultiscripts></mrow></math> and <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mmultiscripts><mtext>C</mtext><mprescripts></mprescripts><mtext></mtext><mrow><mn>13</mn></mrow></mmultiscripts></mrow></math> in photodissociation products of <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mrow><mtext>CO</mtext></mrow><mn>2</mn></msub></mrow></math>⁠: Possible role of nuclear spin

Open the PDF for in another window

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

Structure and dynamics of a Gay–Berne liquid crystal confined in cylindrical nanopores

Qing Ji; Ronan Lefort; Rémi Busselez; Denis Morineau

J. Chem. Phys. 130, 234501 (2009) https://doi.org/10.1063/1.3148889

Abstract

View articletitled, Structure and dynamics of a Gay–Berne liquid crystal confined in cylindrical nanopores

Open the PDF for in another window

Hydrogen transfer and hydration properties of $H_{n} {PO}_{4}^{3 - n}$ $(n = - 3)$ in water studied by first principles molecular dynamics simulations

Emilia Tang; Devis Di Tommaso; Nora H. de Leeuw

J. Chem. Phys. 130, 234502 (2009) https://doi.org/10.1063/1.3143952

Abstract

View articletitled, Hydrogen transfer and hydration properties of <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mtext>H</mtext><mi>n</mi></msub><mmultiscripts><mrow><mtext>PO</mtext></mrow><mn>4</mn><mtext></mtext><mtext></mtext><mrow><mn>3</mn><mo>−</mo><mi>n</mi></mrow></mmultiscripts></mrow></math> <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mrow><mo>(</mo><mrow><mi>n</mi><mo>=</mo><mn></mn><mo>–</mo><mn>3</mn></mrow><mo>)</mo></mrow></mrow></math> in water studied by first principles molecular dynamics simulations

Open the PDF for in another window

Composition dependence of glass transition temperature and fragility. II. A topological model of alkali borate liquids

John C. Mauro; Prabhat K. Gupta; Roger J. Loucks

J. Chem. Phys. 130, 234503 (2009) https://doi.org/10.1063/1.3152432

Abstract

View articletitled, Composition dependence of glass transition temperature and fragility. II. A topological model of alkali borate liquids

Open the PDF for in another window

Static dielectric properties of polarizable ion models: Molecular dynamics study of molten AgI and NaI

Vicente Bitrián; Olga Alcaraz; Joaquim Trullàs

J. Chem. Phys. 130, 234504 (2009) https://doi.org/10.1063/1.3152241

Abstract

View articletitled, Static dielectric properties of polarizable ion models: Molecular dynamics study of molten AgI and NaI

Open the PDF for in another window

Characterization of transient molecular vibration excited with shaped femtosecond pulses

Stanislav O. Konorov; Xiaoji G. Xu; John W. Hepburn; Valery Milner

J. Chem. Phys. 130, 234505 (2009) https://doi.org/10.1063/1.3152342

Abstract

View articletitled, Characterization of transient molecular vibration excited with shaped femtosecond pulses

Open the PDF for in another window

Width of reaction zones in $A + B \to C$ type reaction-diffusion processes: Effects of an electric current

K. Martens; M. Droz; Z. Rácz

J. Chem. Phys. 130, 234506 (2009) https://doi.org/10.1063/1.3148888

Abstract

View articletitled, Width of reaction zones in <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi>A</mi><mo>+</mo><mi>B</mi><mo>→</mo><mi>C</mi></mrow></math> type reaction-diffusion processes: Effects of an electric current

Open the PDF for in another window

Effect of the static magnetic field strength on parahydrogen induced polarization NMR spectra

Sabine Bouguet-Bonnet; Francesca Reineri; Daniel Canet

J. Chem. Phys. 130, 234507 (2009) https://doi.org/10.1063/1.3152843

Abstract

View articletitled, Effect of the static magnetic field strength on parahydrogen induced polarization NMR spectra

Open the PDF for in another window

Concentration fluctuations in fluid mixtures. II.

Robert M. Mazo; Enrico Matteoli; Paul E. Smith

J. Chem. Phys. 130, 234508 (2009) https://doi.org/10.1063/1.3154582

Abstract

View articletitled, Concentration fluctuations in fluid mixtures. II.

Supplementary Material

Open the PDF for in another window

Density functional theory study on Herzberg–Teller contribution in Raman scattering from 4-aminothiophenol-metal complex and metal-4-aminothiophenol-metal junction

Shasha Liu; Xiuming Zhao; Yuanzuo Li; Xiaohong Zhao; Maodu Chen

J. Chem. Phys. 130, 234509 (2009) https://doi.org/10.1063/1.3146815

Abstract

View articletitled, Density functional theory study on Herzberg–Teller contribution in Raman scattering from 4-aminothiophenol-metal complex and metal-4-aminothiophenol-metal junction

Open the PDF for in another window

Photoabsorption cross section of $C_{70}$ thin films from visible to vacuum ultraviolet

H. Yagi; K. Nakajima; K. R. Koswattage; K. Nakagawa; H. Katayanagi; K. Mitsuke

J. Chem. Phys. 130, 234510 (2009) https://doi.org/10.1063/1.3153275

Abstract

View articletitled, Photoabsorption cross section of <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mtext>C</mtext><mrow><mn>70</mn></mrow></msub></mrow></math> thin films from visible to vacuum ultraviolet

Open the PDF for in another window

Direct correlation function of the square-well fluid with attractive well width up to two particle diameters

S. Hlushak; A. Trokhymchuk; S. Sokołowski

J. Chem. Phys. 130, 234511 (2009) https://doi.org/10.1063/1.3154583

Abstract

View articletitled, Direct correlation function of the square-well fluid with attractive well width up to two particle diameters

Open the PDF for in another window

Surfaces, Interfaces, and Materials

Exciton-phonon coupling in molecular crystals: Synergy between two intramolecular vibrational modes in quaterthiophene single crystals

Leonardo Silvestri; Silvia Tavazzi; Peter Spearman; Luisa Raimondo; Frank C. Spano

J. Chem. Phys. 130, 234701 (2009) https://doi.org/10.1063/1.3151675

Abstract

View articletitled, Exciton-phonon coupling in molecular crystals: Synergy between two intramolecular vibrational modes in quaterthiophene single crystals

Open the PDF for in another window

Interfacial water: A first principles molecular dynamics study of a nanoscale water film on salt

Li-Min Liu; Matthias Krack; Angelos Michaelides

J. Chem. Phys. 130, 234702 (2009) https://doi.org/10.1063/1.3152845

Abstract

View articletitled, Interfacial water: A first principles molecular dynamics study of a nanoscale water film on salt

Open the PDF for in another window

The preserved aromaticity of aniline molecules adsorbed on a $Si (5 5 12) - 2 \times 1$ surface

Sang Hoon Jang; Sukmin Jeong; Jae Ryang Hahn

J. Chem. Phys. 130, 234703 (2009) https://doi.org/10.1063/1.3153920

Abstract

View articletitled, The preserved aromaticity of aniline molecules adsorbed on a <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mtext>Si</mtext><mrow><mo>(</mo><mrow><mn>5</mn><mtext> </mtext><mn>5</mn><mtext> </mtext><mn>12</mn></mrow><mo>)</mo></mrow><mo>−</mo><mn>2</mn><mo>×</mo><mn>1</mn></mrow></math> surface

Open the PDF for in another window

Standard electrode potential, Tafel equation, and the solvation thermodynamics

Dmitry V. Matyushov

J. Chem. Phys. 130, 234704 (2009) https://doi.org/10.1063/1.3152847

Abstract

View articletitled, Standard electrode potential, Tafel equation, and the solvation thermodynamics

Open the PDF for in another window

Surface enhanced Raman scattering of pyridine adsorbed on Au@Pd core/shell nanoparticles

Zhilin Yang; Yan Li; Zhipeng Li; Deyin Wu; Junyong Kang; Hongxing Xu; Mengtao Sun

J. Chem. Phys. 130, 234705 (2009) https://doi.org/10.1063/1.3153917

Abstract

View articletitled, Surface enhanced Raman scattering of pyridine adsorbed on Au@Pd core/shell nanoparticles

Open the PDF for in another window

Endohedral nitrogen storage in carbon fullerene structures: Physisorption to chemisorption transition with increasing gas pressure

R. E. Barajas-Barraza; R. A. Guirado-López

J. Chem. Phys. 130, 234706 (2009) https://doi.org/10.1063/1.3152573

Abstract

View articletitled, Endohedral nitrogen storage in carbon fullerene structures: Physisorption to chemisorption transition with increasing gas pressure

Open the PDF for in another window

Polymers and Complex Systems

Adsorption and pinning of multiblock copolymers on chemically heterogeneous patterned surfaces

K. Sumithra; M. Brandau; E. Straube

J. Chem. Phys. 130, 234901 (2009) https://doi.org/10.1063/1.3152446

Abstract

View articletitled, Adsorption and pinning of multiblock copolymers on chemically heterogeneous patterned surfaces

Open the PDF for in another window

Tethered DNA dynamics in shear flow

Yu Zhang; Aleksandar Donev; Todd Weisgraber; Berni J. Alder; Michael D. Graham; Juan J. de Pablo

J. Chem. Phys. 130, 234902 (2009) https://doi.org/10.1063/1.3149860

Abstract

View articletitled, Tethered DNA dynamics in shear flow

Open the PDF for in another window

Polydispersity effects in poly(isoprene- $b$ -styrene- $b$ -ethylene oxide) triblock terpolymers

Adam J. Meuler; Christopher J. Ellison; Jian Qin; Christopher M. Evans; Marc A. Hillmyer; Frank S. Bates

J. Chem. Phys. 130, 234903 (2009) https://doi.org/10.1063/1.3140205

Abstract

View articletitled, Polydispersity effects in poly(isoprene-<math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">b</mi></math>-styrene-<math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">b</mi></math>-ethylene oxide) triblock terpolymers

Supplementary Material

Open the PDF for in another window

Microphase separation induced by differential interactions in diblock copolymer/homopolymer blends

Jiajia Zhou; An-Chang Shi

J. Chem. Phys. 130, 234904 (2009) https://doi.org/10.1063/1.3153918

Abstract

View articletitled, Microphase separation induced by differential interactions in diblock copolymer/homopolymer blends

Open the PDF for in another window

Shear and extensional deformation of droplets containing polymers and nanoparticles

O. Berk Usta; Dennis Perchak; Andrew Clarke; Julia M. Yeomans; Anna C. Balazs

J. Chem. Phys. 130, 234905 (2009) https://doi.org/10.1063/1.3153922

Abstract

View articletitled, Shear and extensional deformation of droplets containing polymers and nanoparticles

Open the PDF for in another window

Brownian molecular rotors: Theoretical design principles and predicted realizations

Jan Boyke Schönborn; Rainer Herges; Bernd Hartke

J. Chem. Phys. 130, 234906 (2009) https://doi.org/10.1063/1.3148223

Abstract

View articletitled, Brownian molecular rotors: Theoretical design principles and predicted realizations

Open the PDF for in another window

Theoretical study of the effect of ethynyl group on the structure and electrical properties of phenyl-thiadiazole systems as precursors of electron-conducting materials

José M. Granadino-Roldán; Andrés Garzón; Gregorio García; Tomás Peña-Ruiz; M. Paz Fernández-Liencres; Amparo Navarro; Manuel Fernández-Gómez

J. Chem. Phys. 130, 234907 (2009) https://doi.org/10.1063/1.3149856

Abstract

View articletitled, Theoretical study of the effect of ethynyl group on the structure and electrical properties of phenyl-thiadiazole systems as precursors of electron-conducting materials

Supplementary Material

Open the PDF for in another window

Correlation effects on the dynamics of bipolarons in nondegenerate conjugated polymers

Hui Zhao; Yu-Guang Chen; Xu-Ming Zhang; Zhong An; Chang-Qin Wu

J. Chem. Phys. 130, 234908 (2009) https://doi.org/10.1063/1.3155207

Abstract

View articletitled, Correlation effects on the dynamics of bipolarons in nondegenerate conjugated polymers

Open the PDF for in another window

Temperature effects on quasi-isolated conjugated polymers as revealed by temperature-dependent optical spectra of 16-mer oligothiophene diluted in a sold matrix

Katsuichi Kanemoto; Ichiro Akai; Mitsuru Sugisaki; Hideki Hashimoto; Tsutomu Karasawa; Nobukazu Negishi; Yoshio Aso

J. Chem. Phys. 130, 234909 (2009) https://doi.org/10.1063/1.3152447

Abstract

View articletitled, Temperature effects on quasi-isolated conjugated polymers as revealed by temperature-dependent optical spectra of 16-mer oligothiophene diluted in a sold matrix

Open the PDF for in another window

Glassy dynamics of liquid crystalline $4^{'} - n$ -pentyl-4-cyanobiphenyl in the isotropic and supercooled nematic phases

Aleksandra Drozd-Rzoska

J. Chem. Phys. 130, 234910 (2009) https://doi.org/10.1063/1.3153349

Abstract

View articletitled, Glassy dynamics of liquid crystalline <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msup><mn>4</mn><mo>′</mo></msup><mtext>-</mtext><mi>n</mi></mrow></math>-pentyl-4-cyanobiphenyl in the isotropic and supercooled nematic phases

Open the PDF for in another window

Generalized van der Waals theory for the twist elastic modulus and helical pitch of cholesterics

H. H. Wensink; G. Jackson

J. Chem. Phys. 130, 234911 (2009) https://doi.org/10.1063/1.3153348

Abstract

View articletitled, Generalized van der Waals theory for the twist elastic modulus and helical pitch of cholesterics

Open the PDF for in another window

Correlation of mass fractal dimension and asymmetry

Gerald Johannes Schneider

J. Chem. Phys. 130, 234912 (2009) https://doi.org/10.1063/1.3154602

Abstract

View articletitled, Correlation of mass fractal dimension and asymmetry

Open the PDF for in another window

Biological Molecules, Biopolymers, and Biological Systems

The impact of hydration water on the dynamics of side chains of hydrophobic peptides: From dry powder to highly concentrated solutions

Daniela Russo; José Teixeira; Jacques Ollivier

J. Chem. Phys. 130, 235101 (2009) https://doi.org/10.1063/1.3154383

Abstract

View articletitled, The impact of hydration water on the dynamics of side chains of hydrophobic peptides: From dry powder to highly concentrated solutions

Open the PDF for in another window

Multipili attachment of bacteria with helixlike pili exposed to stress

Oscar Björnham; Ove Axner

J. Chem. Phys. 130, 235102 (2009) https://doi.org/10.1063/1.3148027

Abstract

View articletitled, Multipili attachment of bacteria with helixlike pili exposed to stress

Open the PDF for in another window

Robustness of integrin signaling network

Mark Kness; Ge Wang; Muhammad H. Zaman

J. Chem. Phys. 130, 235103 (2009) https://doi.org/10.1063/1.3149857

Abstract

View articletitled, Robustness of integrin signaling network

Open the PDF for in another window

Dependence on temperature and guanine-cytosine content of bubble length distributions in DNA

G. Kalosakas; S. Ares

J. Chem. Phys. 130, 235104 (2009) https://doi.org/10.1063/1.3149859

Abstract

View articletitled, Dependence on temperature and guanine-cytosine content of bubble length distributions in DNA

Open the PDF for in another window

Kinetics of proton pumping in cytochrome $c$ oxidase

Anatoly Yu. Smirnov; Lev G. Mourokh; Franco Nori

J. Chem. Phys. 130, 235105 (2009) https://doi.org/10.1063/1.3155213

Abstract

View articletitled, Kinetics of proton pumping in cytochrome <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">c</mi></math> oxidase

Open the PDF for in another window

Generic coarse-grained model for protein folding and aggregation

Tristan Bereau; Markus Deserno

J. Chem. Phys. 130, 235106 (2009) https://doi.org/10.1063/1.3152842

Abstract

View articletitled, Generic coarse-grained model for protein folding and aggregation

Open the PDF for in another window

LETTERS TO THE EDITOR

Notes

A new water anomaly: The temperature dependence of the proton mean kinetic energy

D. Flammini; M. A. Ricci; F. Bruni

J. Chem. Phys. 130, 236101 (2009) https://doi.org/10.1063/1.3142700

Abstract

View articletitled, A new water anomaly: The temperature dependence of the proton mean kinetic energy

Open the PDF for in another window

Errata

Publisher’s Note: “Block correlated coupled cluster method with a complete-active-space self-consistent-field reference function: The implementation for low-lying excited states” [J. Chem. Phys. 129, 234106 (2008)]

Tao Fang; Jun Shen; Shuhua Li

J. Chem. Phys. 130, 239901 (2009) https://doi.org/10.1063/1.3158805

Extract

View articletitled, Publisher’s Note: “Block correlated coupled cluster method with a complete-active-space self-consistent-field reference function: The implementation for low-lying excited states” [J. Chem. Phys. 129, 234106 (2008)]

Open the PDF for in another window

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 and Complex Systems

Biological Molecules, Biopolymers, and Biological Systems

LETTERS TO THE EDITOR

Notes

Errata

RSS

Resources

Explore

pubs.aip.org

Connect with AIP Publishing

This Feature Is Available To Subscribers Only