Skip Nav Destination

Issues

Select Decade

Select Year

Issue

COMMUNICATIONS

Two new double Rydberg anions plus access to excited states of neutral Rydberg radicals via anion photoelectron spectroscopy

Dunja Radisic; Sarah T. Stokes; Kit H. Bowen, Jr.

J. Chem. Phys. 123, 011101 (2005) https://doi.org/10.1063/1.1950669

Abstract

View articletitled, Two new double Rydberg anions plus access to excited states of neutral Rydberg radicals via anion photoelectron spectroscopy

Open the PDF for in another window

ARTICLES

Theoretical Methods and Algorithms

Density functional theory study of indirect nuclear spin-spin coupling constants with spin-orbit corrections

Corneliu I. Oprea; Zilvinas Rinkevicius; Olav Vahtras; Hans Ågren; Kenneth Ruud

J. Chem. Phys. 123, 014101 (2005) https://doi.org/10.1063/1.1947190

Abstract

View articletitled, Density functional theory study of indirect nuclear spin-spin coupling constants with spin-orbit corrections

Open the PDF for in another window

Implementation of the locally renormalized CCSD(T) approaches for arbitrary reference function

Karol Kowalski

J. Chem. Phys. 123, 014102 (2005) https://doi.org/10.1063/1.1944723

Abstract

View articletitled, Implementation of the locally renormalized CCSD(T) approaches for arbitrary reference function

Open the PDF for in another window

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

The electronic structure of vanadium carbide, VC

Apostolos Kalemos; Thom H. Dunning, Jr.; Aristides Mavridis

J. Chem. Phys. 123, 014301 (2005) https://doi.org/10.1063/1.1926228

Abstract

View articletitled, The electronic structure of vanadium carbide, VC

Open the PDF for in another window

First principles investigation of chromium carbide, CrC

Apostolos Kalemos; Thom H. Dunning, Jr.; Aristides Mavridis

J. Chem. Phys. 123, 014302 (2005) https://doi.org/10.1063/1.1926247

Abstract

View articletitled, First principles investigation of chromium carbide, CrC

Open the PDF for in another window

Analysis of the nuclear-electronic orbital method for model hydrogen transfer systems

Chet Swalina; Michael V. Pak; Sharon Hammes-Schiffer

J. Chem. Phys. 123, 014303 (2005) https://doi.org/10.1063/1.1940634

Abstract

View articletitled, Analysis of the nuclear-electronic orbital method for model hydrogen transfer systems

Open the PDF for in another window

Interdimensional degeneracies in van der Waals clusters and quantum Monte Carlo computation of rovibrational states

M. P. Nightingale; Mervlyn Moodley

J. Chem. Phys. 123, 014304 (2005) https://doi.org/10.1063/1.1941107

Abstract

View articletitled, Interdimensional degeneracies in van der Waals clusters and quantum Monte Carlo computation of rovibrational states

Open the PDF for in another window

Anharmonic midinfrared vibrational spectra of benzoic acid monomer and dimer

Jens Antony; Gert von Helden; Gerard Meijer; Burkhard Schmidt

J. Chem. Phys. 123, 014305 (2005) https://doi.org/10.1063/1.1947191

Abstract

View articletitled, Anharmonic midinfrared vibrational spectra of benzoic acid monomer and dimer

Open the PDF for in another window

Theory of the photodissociation of ozone in the Hartley continuum: Potential energy surfaces, conical intersections, and photodissociation dynamics

Ezinvi Baloïtcha; Gabriel G. Balint-Kurti

J. Chem. Phys. 123, 014306 (2005) https://doi.org/10.1063/1.1903947

Abstract

View articletitled, Theory of the photodissociation of ozone in the Hartley continuum: Potential energy surfaces, conical intersections, and photodissociation dynamics

Open the PDF for in another window

Photoelectron trapping in $N_{2} O$ $7 σ \to k σ$ resonant ionization

G. J. Rathbone; E. D. Poliakoff; John D. Bozek; Daniele Toffoli; R. R. Lucchese

J. Chem. Phys. 123, 014307 (2005) https://doi.org/10.1063/1.1946738

Abstract

View articletitled, Photoelectron trapping in <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mi mathvariant="normal">N</mi><mn>2</mn></msub><mi mathvariant="normal">O</mi></mrow></math> <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mn>7</mn><mi>σ</mi><mo>→</mo><mi>k</mi><mi>σ</mi></mrow></math> resonant ionization

Open the PDF for in another window

Unimolecular rovibrational bound and resonance states for large angular momentum: $J = 20$ calculations for $H O_{2}$

Hong Zhang; Sean C. Smith

J. Chem. Phys. 123, 014308 (2005) https://doi.org/10.1063/1.1949609

Abstract

View articletitled, Unimolecular rovibrational bound and resonance states for large angular momentum: <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi>J</mi><mo>=</mo><mn>20</mn></mrow></math> calculations for <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi mathvariant="normal">H</mi><msub><mi mathvariant="normal">O</mi><mn>2</mn></msub></mrow></math>

Open the PDF for in another window

Accurate intermolecular ground-state potential-energy surfaces of the HCCH–He, Ne, and Ar van der Waals complexes

Cristian Robert Munteanu; Berta Fernández

J. Chem. Phys. 123, 014309 (2005) https://doi.org/10.1063/1.1947189

Abstract

View articletitled, Accurate intermolecular ground-state potential-energy surfaces of the HCCH–He, Ne, and Ar van der Waals complexes

Open the PDF for in another window

The planar-to-tubular structural transition in boron clusters from optical absorption

Miguel A. L. Marques; Silvana Botti

J. Chem. Phys. 123, 014310 (2005) https://doi.org/10.1063/1.1948386

Abstract

View articletitled, The planar-to-tubular structural transition in boron clusters from optical absorption

Open the PDF for in another window

Scattering lengths for Li–Cs, Na–Cs, K–Cs, and Rb–Cs ultracold collisions

A. L. M. Zanelatto; E. M. S. Ribeiro; R. d. J. Napolitano

J. Chem. Phys. 123, 014311 (2005) https://doi.org/10.1063/1.1950668

Abstract

View articletitled, Scattering lengths for Li–Cs, Na–Cs, K–Cs, and Rb–Cs ultracold collisions

Open the PDF for in another window

Cavity ring-down spectroscopy and vibronic activity of benzo[ghi]perylene

Xiaofeng Tan; Farid Salama

J. Chem. Phys. 123, 014312 (2005) https://doi.org/10.1063/1.1938907

Abstract

View articletitled, Cavity ring-down spectroscopy and vibronic activity of benzo[ghi]perylene

Open the PDF for in another window

The ground and two lowest-lying singlet excited electronic states of copper hydroxide (CuOH)

Suyun Wang; Ankan Paul; Nathan J. DeYonker; Yukio Yamaguchi; Henry F. Schaefer, III

J. Chem. Phys. 123, 014313 (2005) https://doi.org/10.1063/1.1944726

Abstract

View articletitled, The ground and two lowest-lying singlet excited electronic states of copper hydroxide (CuOH)

Open the PDF for in another window

Dispersed fluorescence spectroscopy of jet-cooled HCF and DCF: Vibrational structure of the $\tilde{X} {}^{1}A^{'}$ state

Haiyan Fan; Calvin Mukarakate; Mihaela Deselnicu; Chong Tao; Scott A. Reid

J. Chem. Phys. 123, 014314 (2005) https://doi.org/10.1063/1.1948387

Abstract

View articletitled, Dispersed fluorescence spectroscopy of jet-cooled HCF and DCF: Vibrational structure of the <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mover accent="true"><mi>X</mi><mo stretchy="false">̃</mo></mover><mspace width="0.2em"></mspace><mmultiscripts><mi>A</mi><mtext></mtext><mo>′</mo><mprescripts></mprescripts><mtext></mtext><mn>1</mn></mmultiscripts></mrow></math> state

Open the PDF for in another window

On the existence and lifetimes of ${Cu}^{2 +}$ complexes with water, ammonia, and hydrogen cyanide

Alicia Palacios; Inés Corral; Otilia Mó; Fernando Martín; Manuel Yáñez

J. Chem. Phys. 123, 014315 (2005) https://doi.org/10.1063/1.1950607

Abstract

View articletitled, On the existence and lifetimes of <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi mathvariant="normal">Cu</mi><mrow><mn>2</mn><mo>+</mo></mrow></msup></math> complexes with water, ammonia, and hydrogen cyanide

Open the PDF for in another window

Renner–Teller vibronic analysis for a tetra-atomic molecule. I. The effective Hamiltonian and matrix elements

Sheng-Gui He; Dennis J. Clouthier

J. Chem. Phys. 123, 014316 (2005) https://doi.org/10.1063/1.1938947

Abstract

View articletitled, Renner–Teller vibronic analysis for a tetra-atomic molecule. I. The effective Hamiltonian and matrix elements

Supplementary Material

Open the PDF for in another window

Renner–Teller vibronic analysis for a tetra-atomic molecule. II. The ground state of the HCCS free radical

Sheng-Gui He; Dennis J. Clouthier

J. Chem. Phys. 123, 014317 (2005) https://doi.org/10.1063/1.1938948

Abstract

View articletitled, Renner–Teller vibronic analysis for a tetra-atomic molecule. II. The ground state of the HCCS free radical

Supplementary Material

Open the PDF for in another window

Pulsed-field ionization electron spectroscopy and binding energies of alkali metal-dimethyl ether and -dimethoxyethane complexes

Bradford R. Sohnlein; Shenggang Li; Jason F. Fuller; Dong-Sheng Yang

J. Chem. Phys. 123, 014318 (2005) https://doi.org/10.1063/1.1948389

Abstract

View articletitled, Pulsed-field ionization electron spectroscopy and binding energies of alkali metal-dimethyl ether and -dimethoxyethane complexes

Open the PDF for in another window

Density-functional theory (hyper)polarizabilities of push-pull $π$ -conjugated systems: Treatment of exact exchange and role of correlation

Felipe A. Bulat; Alejandro Toro-Labbé; Benoît Champagne; Bernard Kirtman; Weitao Yang

J. Chem. Phys. 123, 014319 (2005) https://doi.org/10.1063/1.1926275

Abstract

View articletitled, Density-functional theory (hyper)polarizabilities of push-pull <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">π</mi></math>-conjugated systems: Treatment of exact exchange and role of correlation

Open the PDF for in another window

Ab initio prediction of the infrared-absorption spectrum of the $C_{2} Cl$ radical

Riccardo Tarroni; Stuart Carter

J. Chem. Phys. 123, 014320 (2005) https://doi.org/10.1063/1.1950547

Abstract

View articletitled, Ab initio prediction of the infrared-absorption spectrum of the <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mi mathvariant="normal">C</mi><mn>2</mn></msub><mi mathvariant="normal">Cl</mi></mrow></math> radical

Open the PDF for in another window

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

The electronic structure of liquid water within density-functional theory

David Prendergast; Jeffrey C. Grossman; Giulia Galli

J. Chem. Phys. 123, 014501 (2005) https://doi.org/10.1063/1.1940612

Abstract

View articletitled, The electronic structure of liquid water within density-functional theory

Open the PDF for in another window

Emergence of the genuine Johari–Goldstein secondary relaxation in $m$ -fluoroaniline after suppression of hydrogen-bond-induced clusters by elevating temperature and pressure

S. Hensel-Bielówka; M. Paluch; K. L. Ngai

J. Chem. Phys. 123, 014502 (2005) https://doi.org/10.1063/1.1946752

Abstract

View articletitled, Emergence of the genuine Johari–Goldstein secondary relaxation in <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">m</mi></math>-fluoroaniline after suppression of hydrogen-bond-induced clusters by elevating temperature and pressure

Open the PDF for in another window

Multidimensional vibrational spectroscopy for tunneling processes in a dissipative environment

Akihito Ishizaki; Yoshitaka Tanimura

J. Chem. Phys. 123, 014503 (2005) https://doi.org/10.1063/1.1906215

Abstract

View articletitled, Multidimensional vibrational spectroscopy for tunneling processes in a dissipative environment

Open the PDF for in another window

On the temperature and pressure dependences of cavities in the dielectric continuum picture

Swati R. Manjari; Hyung J. Kim

J. Chem. Phys. 123, 014504 (2005) https://doi.org/10.1063/1.1948375

Abstract

View articletitled, On the temperature and pressure dependences of cavities in the dielectric continuum picture

Open the PDF for in another window

Transport coefficients and dynamic properties of hydrogen sulfide from molecular simulation

Carlos Nieto-Draghi; Allan D. Mackie; Josep Bonet Avalos

J. Chem. Phys. 123, 014505 (2005) https://doi.org/10.1063/1.1949208

Abstract

View articletitled, Transport coefficients and dynamic properties of hydrogen sulfide from molecular simulation

Open the PDF for in another window

Universal isotope effect in thermal diffusion of mixtures containing cyclohexane and cyclohexane- $d_{12}$

G. Wittko; W. Köhler

J. Chem. Phys. 123, 014506 (2005) https://doi.org/10.1063/1.1948368

Abstract

View articletitled, Universal isotope effect in thermal diffusion of mixtures containing cyclohexane and cyclohexane-<math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">d</mi><mn>12</mn></msub></math>

Open the PDF for in another window

The equation of state of hard hyperspheres in four and five dimensions

Marvin Bishop; Paula A. Whitlock

J. Chem. Phys. 123, 014507 (2005) https://doi.org/10.1063/1.1874793

Abstract

View articletitled, The equation of state of hard hyperspheres in four and five dimensions

Open the PDF for in another window

Composition and temperature dependence of cesium-borate glasses by molecular dynamics

Alice Vegiri; Cristos-Platon E. Varsamis; Efstratios I. Kamitsos

J. Chem. Phys. 123, 014508 (2005) https://doi.org/10.1063/1.1943414

Abstract

View articletitled, Composition and temperature dependence of cesium-borate glasses by molecular dynamics

Open the PDF for in another window

Surfaces, Interfaces, and Materials

Binding energies of hydrogen molecules to isoreticular metal-organic framework materials

Tatsuhiko Sagara; James Klassen; Julia Ortony; Eric Ganz

J. Chem. Phys. 123, 014701 (2005) https://doi.org/10.1063/1.1944730

Abstract

View articletitled, Binding energies of hydrogen molecules to isoreticular metal-organic framework materials

Open the PDF for in another window

Friction force microscopy as an alternative method to probe molecular interactions

Małgorzata Lekka; Andrzej J. Kulik; Sylvia Jeney; Joanna Raczkowska; Janusz Lekki; Andrzej Budkowski; László Forró

J. Chem. Phys. 123, 014702 (2005) https://doi.org/10.1063/1.1949187

Abstract

View articletitled, Friction force microscopy as an alternative method to probe molecular interactions

Open the PDF for in another window

Lattice defects and magnetic ordering in plutonium oxides: A hybrid density-functional-theory study of strongly correlated materials

Ionut D. Prodan; Gustavo E. Scuseria; José A. Sordo; Konstantin N. Kudin; Richard L. Martin

J. Chem. Phys. 123, 014703 (2005) https://doi.org/10.1063/1.1953427

Abstract

View articletitled, Lattice defects and magnetic ordering in plutonium oxides: A hybrid density-functional-theory study of strongly correlated materials

Open the PDF for in another window

Evaluation of sliding friction and contact mechanics of elastomers based on dynamic-mechanical analysis

André Le Gal; Xin Yang; Manfred Klüppel

J. Chem. Phys. 123, 014704 (2005) https://doi.org/10.1063/1.1943410

Abstract

View articletitled, Evaluation of sliding friction and contact mechanics of elastomers based on dynamic-mechanical analysis

Open the PDF for in another window

Anomalous vibrational energy diffusion in carbon nanotubes

Gang Zhang; Baowen Li

J. Chem. Phys. 123, 014705 (2005) https://doi.org/10.1063/1.1949166

Abstract

View articletitled, Anomalous vibrational energy diffusion in carbon nanotubes

Open the PDF for in another window

Anisotropic diffusion of $n$ -butane and $n$ -decane on a stepped metal surface

Shrijay Subramanian; Jee-Ching Wang

J. Chem. Phys. 123, 014706 (2005) https://doi.org/10.1063/1.1949170

Abstract

View articletitled, Anisotropic diffusion of <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">n</mi></math>-butane and <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">n</mi></math>-decane on a stepped metal surface

Open the PDF for in another window

Polymers, Biopolymers, and Complex Systems

Orientation-dependent potential of mean force for protein folding

Arnab Mukherjee; Prabhakar Bhimalapuram; Biman Bagchi

J. Chem. Phys. 123, 014901 (2005) https://doi.org/10.1063/1.1940058

Abstract

View articletitled, Orientation-dependent potential of mean force for protein folding

Open the PDF for in another window

Morphological variation in a toroid generated from a single polymer chain

Y. Takenaka; K. Yoshikawa; Y. Yoshikawa; Y. Koyama; T. Kanbe

J. Chem. Phys. 123, 014902 (2005) https://doi.org/10.1063/1.1944007

Abstract

View articletitled, Morphological variation in a toroid generated from a single polymer chain

Open the PDF for in another window

Small-angle neutron scattering of dilute polystyrene chains at the protein limit of a colloid-polymer mixture

Thomas Kramer; Ralf Schweins; Klaus Huber

J. Chem. Phys. 123, 014903 (2005) https://doi.org/10.1063/1.1946751

Abstract

View articletitled, Small-angle neutron scattering of dilute polystyrene chains at the protein limit of a colloid-polymer mixture

Open the PDF for in another window

Spinodal for the solution-to-crystal phase transformation

Luis F. Filobelo; Oleg Galkin; Peter G. Vekilov

J. Chem. Phys. 123, 014904 (2005) https://doi.org/10.1063/1.1943413

Abstract

View articletitled, Spinodal for the solution-to-crystal phase transformation

Open the PDF for in another window

Reliable treatment of electrostatics in combined QM/MM simulation of macromolecules

Patricia Schaefer; Demian Riccardi; Qiang Cui

J. Chem. Phys. 123, 014905 (2005) https://doi.org/10.1063/1.1940047

Abstract

View articletitled, Reliable treatment of electrostatics in combined QM/MM simulation of macromolecules

Open the PDF for in another window

Dynamics and rheology of immiscible polymer-liquid-crystal systems

Wei Yu; Chixing Zhou

J. Chem. Phys. 123, 014906 (2005) https://doi.org/10.1063/1.1940049

Abstract

View articletitled, Dynamics and rheology of immiscible polymer-liquid-crystal systems

Open the PDF for in another window

Sub- $T_{g}$ dynamics in polycarbonate by neutron scattering and its relation with secondary $γ$ relaxation

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

J. Chem. Phys. 123, 014907 (2005) https://doi.org/10.1063/1.1948372

Abstract

View articletitled, Sub-<math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi>T</mi><mi>g</mi></msub></math> dynamics in polycarbonate by neutron scattering and its relation with secondary <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">γ</mi></math> relaxation

Open the PDF for in another window

A global investigation of phase equilibria using the perturbed-chain statistical-associating-fluid-theory approach

Leonid Yelash; Marcus Müller; Wolfgang Paul; Kurt Binder

J. Chem. Phys. 123, 014908 (2005) https://doi.org/10.1063/1.1948374

Abstract

View articletitled, A global investigation of phase equilibria using the perturbed-chain statistical-associating-fluid-theory approach

Open the PDF for in another window

Effect of chain stiffness and entanglements on the elastic behavior of end-linked elastomers

Dhananjay M. Bhawe; Claude Cohen; Fernando A. Escobedo

J. Chem. Phys. 123, 014909 (2005) https://doi.org/10.1063/1.1949210

Abstract

View articletitled, Effect of chain stiffness and entanglements on the elastic behavior of end-linked elastomers

Open the PDF for in another window

Local friction in polyolefin blends

Jutta Luettmer-Strathmann

J. Chem. Phys. 123, 014910 (2005) https://doi.org/10.1063/1.1931548

Abstract

View articletitled, Local friction in polyolefin blends

Open the PDF for in another window

LETTERS TO THE EDITOR

Notes

Temperature dependence of the double-layer capacitance for the restricted primitive model: The effect of chemical association between unlike ions

J. Reszko-Zygmunt; S. Sokolowski; O. Pizio

J. Chem. Phys. 123, 016101 (2005) https://doi.org/10.1063/1.1949209

Abstract

View articletitled, Temperature dependence of the double-layer capacitance for the restricted primitive model: The effect of chemical association between unlike ions

Open the PDF for in another window

On the notion of “ $1 ∕ f$ noise” and data analysis for glassy water

G. P. Johari

J. Chem. Phys. 123, 016102 (2005) https://doi.org/10.1063/1.1948373

Abstract

View articletitled, On the notion of “<math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mn>1</mn><mo>∕</mo><mi>f</mi></mrow></math> noise” and data analysis for glassy water

Open the PDF for in another window

Comments

Comment on “Multireference configuration-interaction calculations for positronium halides” [J. Chem. Phys. 122, 054302 (2005)]

J. Mitroy; M. W. J. Bromley

J. Chem. Phys. 123, 017101 (2005) https://doi.org/10.1063/1.1950527

Abstract

View articletitled, Comment on “Multireference configuration-interaction calculations for positronium halides” [J. Chem. Phys. 122, 054302 (2005)]

Open the PDF for in another window

Response to “Comment on ‘Multireference configuration interaction calculations for positronium halides’ ” [J. Chem. Phys. 123, 017101 (2005)]

S. L. Saito

J. Chem. Phys. 123, 017102 (2005) https://doi.org/10.1063/1.1950528

Abstract

View articletitled, Response to “Comment on ‘Multireference configuration interaction calculations for positronium halides’ ” [J. Chem. Phys. 123, 017101 (2005)]

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, Biopolymers, and Complex Systems

LETTERS TO THE EDITOR

Notes

Comments

RSS

Resources

Explore

pubs.aip.org

Connect with AIP Publishing

This Feature Is Available To Subscribers Only