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A regression technique to analyze the second-order nonlinear optical response of thin films

Mikael Siltanen; Stefano Cattaneo; Elina Vuorimaa; Helge Lemmetyinen; Thomas J. Katz; Karen E. S. Phillips; Martti Kauranen

J. Chem. Phys. 121, 1–4 (2004) https://doi.org/10.1063/1.1767151

Abstract

View articletitled, A regression technique to analyze the second-order nonlinear optical response of thin films

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ARTICLES

Theoretical Methods and Algorithms

Jahn-Teller effect for short-lived states: Study of the complex potential energy surfaces

Sven Feuerbacher; Lorenz S. Cederbaum

J. Chem. Phys. 121, 5–15 (2004) https://doi.org/10.1063/1.1755651

Abstract

View articletitled, Jahn-Teller effect for short-lived states: Study of the complex potential energy surfaces

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The trust-region self-consistent field method: Towards a black-box optimization in Hartree–Fock and Kohn–Sham theories

Lea Thøgersen; Jeppe Olsen; Danny Yeager; Poul Jørgensen; Paweł Sałek; Trygve Helgaker

J. Chem. Phys. 121, 16–27 (2004) https://doi.org/10.1063/1.1755673

Abstract

View articletitled, The trust-region self-consistent field method: Towards a black-box optimization in Hartree–Fock and Kohn–Sham theories

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Excitation energies from time-dependent density-functional theory beyond the adiabatic approximation

C. A. Ullrich; Kieron Burke

J. Chem. Phys. 121, 28–35 (2004) https://doi.org/10.1063/1.1756865

Abstract

View articletitled, Excitation energies from time-dependent density-functional theory beyond the adiabatic approximation

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All-forward semiclassical simulations of nonlinear response functions

Shaul Mukamel; Jeremy B. Maddox

J. Chem. Phys. 121, 36–43 (2004) https://doi.org/10.1063/1.1756582

Abstract

View articletitled, All-forward semiclassical simulations of nonlinear response functions

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Multiple “time step” Monte Carlo simulations: Application to charged systems with Ewald summation

Katarzyna Bernacki; Balázs Hetényi; B. J. Berne

J. Chem. Phys. 121, 44–50 (2004) https://doi.org/10.1063/1.1755195

Abstract

View articletitled, Multiple “time step” Monte Carlo simulations: Application to charged systems with Ewald summation

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Higher-order equation-of-motion coupled-cluster methods

So Hirata

J. Chem. Phys. 121, 51–59 (2004) https://doi.org/10.1063/1.1753556

Abstract

View articletitled, Higher-order equation-of-motion coupled-cluster methods

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Accurate energetics of small molecules containing third-row atoms Ga–Kr: A comparison of advanced ab initio and density functional theory

Scott Yockel; Benjamin Mintz; Angela K. Wilson

J. Chem. Phys. 121, 60–77 (2004) https://doi.org/10.1063/1.1755675

Abstract

View articletitled, Accurate energetics of small molecules containing third-row atoms Ga–Kr: A comparison of advanced ab initio and density functional theory

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Extracting dominant pair correlations from many-body wave functions

Gregory J. O. Beran; Martin Head-Gordon

J. Chem. Phys. 121, 78–88 (2004) https://doi.org/10.1063/1.1756860

Abstract

View articletitled, Extracting dominant pair correlations from many-body wave functions

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Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations

Zhenyu Lu; Weitao Yang

J. Chem. Phys. 121, 89–100 (2004) https://doi.org/10.1063/1.1757436

Abstract

View articletitled, Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations

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Transmission coefficient calculation for proton transfer in triosephosphate isomerase based on the reaction path potential method

Mingliang Wang; Zhenyu Lu; Weitao Yang

J. Chem. Phys. 121, 101–107 (2004) https://doi.org/10.1063/1.1757437

Abstract

View articletitled, Transmission coefficient calculation for proton transfer in triosephosphate isomerase based on the reaction path potential method

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The canonical ensemble via symplectic integrators using Nosé and Nosé–Poincaré chains

Benedict J. Leimkuhler; Christopher R. Sweet

J. Chem. Phys. 121, 108–116 (2004) https://doi.org/10.1063/1.1740753

Abstract

View articletitled, The canonical ensemble via symplectic integrators using Nosé and Nosé–Poincaré chains

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Explicitly correlated second order perturbation theory: Introduction of a rational generator and numerical quadratures

Seiichiro Ten-no

J. Chem. Phys. 121, 117–129 (2004) https://doi.org/10.1063/1.1757439

Abstract

View articletitled, Explicitly correlated second order perturbation theory: Introduction of a rational generator and numerical quadratures

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

Ab initio prediction of the potential energy surface and vibrational-rotational energy levels of dialuminum monoxide, ${Al}_{2} O$

Jacek Koput; Artur Gertych

J. Chem. Phys. 121, 130–135 (2004) https://doi.org/10.1063/1.1755672

Abstract

View articletitled, Ab initio prediction of the potential energy surface and vibrational-rotational energy levels of dialuminum monoxide, <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">Al</mi><mrow><mn>2</mn></mrow></msub><mi mathvariant="normal" xmlns="">O</mi></math>

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Resonance coupling in the fourth OH-stretching overtone spectrum of formic acid

Daryl L. Howard; Henrik G. Kjaergaard

J. Chem. Phys. 121, 136–140 (2004) https://doi.org/10.1063/1.1753555

Abstract

View articletitled, Resonance coupling in the fourth OH-stretching overtone spectrum of formic acid

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An ab initio correlated study of the potential energy surface for the ${HOBr.H}_{2} O$ complex

Cristina Maria P. Santos; Roberto Faria; Sérgio P. Machado; Wagner B. De Almeida

J. Chem. Phys. 121, 141–148 (2004) https://doi.org/10.1063/1.1755191

Abstract

View articletitled, An ab initio correlated study of the potential energy surface for the <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">HOBr.H</mi><mrow><mn>2</mn></mrow></msub><mi mathvariant="normal" xmlns="">O</mi></math> complex

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Two-color resonance-enhanced multiphoton ionization study of the lowest Rydberg p state of $bis {(η}^{6}$ -benzene)chromium and its deuterated derivatives

Sergey Yu. Ketkov; Heinrich L. Selzle; Edward W. Schlag

J. Chem. Phys. 121, 149–156 (2004) https://doi.org/10.1063/1.1756133

Abstract

View articletitled, Two-color resonance-enhanced multiphoton ionization study of the lowest Rydberg p state of <math xmlns="http://www.w3.org/1998/Math/MathML"><mi mathvariant="normal" xmlns="">bis</mi><msup xmlns=""><mi>(η</mi><mrow><mn>6</mn></mrow></msup></math>-benzene)chromium and its deuterated derivatives

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The permanent dipole moment of gas-phase para-amino benzoic acid revisited

Òscar Rubio-Pons; Yi Luo

J. Chem. Phys. 121, 157–161 (2004) https://doi.org/10.1063/1.1756862

Abstract

View articletitled, The permanent dipole moment of gas-phase para-amino benzoic acid revisited

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Perturbation analysis for the rotational spectrum of the NiBr radical in the $X^{2} Π_{3/2}$ and $A^{2} Δ_{5/2}$ states

Emi Yamazaki; Toshiaki Okabayashi; Mitsutoshi Tanimoto

J. Chem. Phys. 121, 162–168 (2004) https://doi.org/10.1063/1.1752883

Abstract

View articletitled, Perturbation analysis for the rotational spectrum of the NiBr radical in the <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi>X </mi><mrow><mn>2</mn></mrow></msup><msub xmlns=""><mi>Π</mi><mrow><mtext>3/2</mtext></mrow></msub></math> and <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi>A </mi><mrow><mn>2</mn></mrow></msup><msub xmlns=""><mi>Δ</mi><mrow><mtext>5/2</mtext></mrow></msub></math> states

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The role of angular momentum in collision-induced vibration–rotation relaxation in polyatomics

Anthony J. McCaffery; Mark A. Osborne; Richard J. Marsh; Warren D. Lawrance; Eric R. Waclawik

J. Chem. Phys. 121, 169–180 (2004) https://doi.org/10.1063/1.1758696

Abstract

View articletitled, The role of angular momentum in collision-induced vibration–rotation relaxation in polyatomics

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High resolution infrared spectra of a carbon dioxide molecule solvated with helium atoms

Jian Tang; A. R. W. McKellar

J. Chem. Phys. 121, 181–190 (2004) https://doi.org/10.1063/1.1758701

Abstract

View articletitled, High resolution infrared spectra of a carbon dioxide molecule solvated with helium atoms

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Vibrationally inelastic collisions in $H^{+} + CO$ system: Comparing quantum calculations with experiments

T. J. Dhilip Kumar; Sanjay Kumar

J. Chem. Phys. 121, 191–203 (2004) https://doi.org/10.1063/1.1756872

Abstract

View articletitled, Vibrationally inelastic collisions in <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi mathvariant="normal">H</mi><mrow><mi>+</mi></mrow></msup><mi xmlns="">+</mi><mi mathvariant="normal" xmlns="">CO</mi></math> system: Comparing quantum calculations with experiments

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Aqua dissociation nature of cesium hydroxide

Srinivas Odde; Chaeho Pak; Han Myoung Lee; Kwang S. Kim; Byung Jin Mhin

J. Chem. Phys. 121, 204–208 (2004) https://doi.org/10.1063/1.1757438

Abstract

View articletitled, Aqua dissociation nature of cesium hydroxide

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Experimental and theoretical study of the structures and binding energies of eugenol $(H_{2} O)_{n},$ $n=0–2$

Asier Longarte; Iñigo Unamuno; José A. Fernández; Fernando Castaño; Carolina Redondo

J. Chem. Phys. 121, 209–219 (2004) https://doi.org/10.1063/1.1738646

Abstract

View articletitled, Experimental and theoretical study of the structures and binding energies of eugenol <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">(</mi><msub xmlns=""><mi mathvariant="normal">H</mi><mrow><mn>2</mn></mrow></msub><mi mathvariant="normal" xmlns="">O</mi><msub xmlns=""><mi>)</mi><mrow><mi>n</mi></mrow></msub><mi xmlns="">,</mi></math> <math xmlns="http://www.w3.org/1998/Math/MathML"><mtext xmlns="">n=0–2</mtext></math>

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State-selected dynamics of the complex-forming bimolecular reaction ${Cl}^{-} + {CH}_{3} {Cl}^{'} \to {ClCH}_{3} + {Cl}^{′−} :$ A four-dimensional quantum scattering study

Carsten Hennig; Stefan Schmatz

J. Chem. Phys. 121, 220–236 (2004) https://doi.org/10.1063/1.1756135

Abstract

View articletitled, State-selected dynamics of the complex-forming bimolecular reaction <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi mathvariant="normal">Cl</mi><mrow><mi>−</mi></mrow></msup><mi xmlns="">+</mi><msub xmlns=""><mi mathvariant="normal">CH</mi><mrow><mn>3</mn></mrow></msub><msup xmlns=""><mi mathvariant="normal">Cl</mi><mrow><mi>′</mi></mrow></msup><mi xmlns="">→</mi><msub xmlns=""><mi mathvariant="normal">ClCH</mi><mrow><mn>3</mn></mrow></msub><mi xmlns="">+</mi><msup xmlns=""><mi mathvariant="normal">Cl</mi><mrow><mi>′−</mi></mrow></msup><mi xmlns="">:</mi></math> A four-dimensional quantum scattering study

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Nuclear quadrupole hyperfine structure in the microwave spectrum of ${HCl–N}_{2} O :$ Electric field gradient perturbation of $N_{2} O$ by HCl

Helen O. Leung; Winn T. Cashion; Katharine K. Duncan; Christine L. Hagan; Sujin Joo

J. Chem. Phys. 121, 237–247 (2004) https://doi.org/10.1063/1.1756871

Abstract

View articletitled, Nuclear quadrupole hyperfine structure in the microwave spectrum of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">HCl–N</mi><mrow><mn>2</mn></mrow></msub><mi mathvariant="normal" xmlns="">O</mi><mi xmlns="">:</mi></math> Electric field gradient perturbation of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">N</mi><mrow><mn>2</mn></mrow></msub><mi mathvariant="normal" xmlns="">O</mi></math> by HCl

Supplementary Material

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Probes of spin conservation in heavy metal reactions: Experimental and theoretical studies of the reactions of ${Re}^{+}$ with $H_{2},$ $D_{2},$ and HD

P. B. Armentrout; Feng-Xia Li

J. Chem. Phys. 121, 248–256 (2004) https://doi.org/10.1063/1.1758695

Abstract

View articletitled, Probes of spin conservation in heavy metal reactions: Experimental and theoretical studies of the reactions of <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi mathvariant="normal">Re</mi><mrow><mi>+</mi></mrow></msup></math> with <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">H</mi><mrow><mn>2</mn></mrow></msub><mi xmlns="">,</mi></math> <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">D</mi><mrow><mn>2</mn></mrow></msub><mi xmlns="">,</mi></math> and HD

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A stimulated emission pumping study of the first excited singlet state of germylidene $(H_{2} C = Ge)$

Sheng-Gui He; Brandon S. Tackett; Dennis J. Clouthier

J. Chem. Phys. 121, 257–264 (2004) https://doi.org/10.1063/1.1758699

Abstract

View articletitled, A stimulated emission pumping study of the first excited singlet state of germylidene <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">(</mi><msub xmlns=""><mi mathvariant="normal">H</mi><mrow><mn>2</mn></mrow></msub><mi mathvariant="normal" xmlns="">C</mi><mi xmlns="">=</mi><mi mathvariant="normal" xmlns="">Ge</mi><mi xmlns="">)</mi></math>

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Time-resolved electron detachment imaging of the $I^{-}$ channel in $I_{2} {Br}^{-}$ photodissociation

Richard Mabbs; Kostyantyn Pichugin; Eric Surber; Andrei Sanov

J. Chem. Phys. 121, 265–272 (2004) https://doi.org/10.1063/1.1756869

Abstract

View articletitled, Time-resolved electron detachment imaging of the <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi mathvariant="normal">I</mi><mrow><mi>−</mi></mrow></msup></math> channel in <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">I</mi><mrow><mn>2</mn></mrow></msub><msup xmlns=""><mi mathvariant="normal">Br</mi><mrow><mi>−</mi></mrow></msup></math> photodissociation

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An intrinsic reaction coordinate calculation of the torsion-internal rotation potential of hydrogen peroxide and its isotopomers

Arthur M. Halpern; Eric D. Glendening

J. Chem. Phys. 121, 273–279 (2004) https://doi.org/10.1063/1.1756858

Abstract

View articletitled, An intrinsic reaction coordinate calculation of the torsion-internal rotation potential of hydrogen peroxide and its isotopomers

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Extra electron in $(H_{2} O)_{24}^{-}$ cluster isomers: A theoretical study

Arshad Khan

J. Chem. Phys. 121, 280–284 (2004) https://doi.org/10.1063/1.1758692

Abstract

View articletitled, Extra electron in <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">(</mi><msub xmlns=""><mi mathvariant="normal">H</mi><mrow><mn>2</mn></mrow></msub><mi mathvariant="normal" xmlns="">O</mi><msubsup xmlns=""><mi>)</mi><mrow><mn>24</mn></mrow><mrow><mi>−</mi></mrow></msubsup></math> cluster isomers: A theoretical study

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Calculations of long-range potential wells for highly excited homonuclear and heteronuclear alkali dimers

Bradford Normand; William C. Stwalley

J. Chem. Phys. 121, 285–291 (2004) https://doi.org/10.1063/1.1747794

Abstract

View articletitled, Calculations of long-range potential wells for highly excited homonuclear and heteronuclear alkali dimers

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Rydberg-valence interactions of CO, and spectroscopic evidence characterizing the $C^{'}^{1} Σ^{+}$ valence state

Michèle Eidelsberg; Françoise Launay; Kenji Ito; Takashi Matsui; Paul C. Hinnen; Elmar Reinhold; Wim Ubachs; Klaus P. Huber

J. Chem. Phys. 121, 292–308 (2004) https://doi.org/10.1063/1.1756579

Abstract

View articletitled, Rydberg-valence interactions of CO, and spectroscopic evidence characterizing the <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi>C</mi><mrow><mi>′</mi></mrow></msup><msup xmlns=""><mi> </mi><mrow><mn>1</mn></mrow></msup><msup xmlns=""><mi>Σ</mi><mrow><mi>+</mi></mrow></msup></math> valence state

Supplementary Material

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Photodetachment spectrum of ${OHF}^{-} :$ Three-dimensional study of the heavy–light–heavy resonances

Lola González-Sánchez; Susana Gómez-Carrasco; Alfredo Aguado; Miguel Paniagua; M. Luz Hernández; José M. Alvariño; Octavio Roncero

J. Chem. Phys. 121, 309–320 (2004) https://doi.org/10.1063/1.1756581

Abstract

View articletitled, Photodetachment spectrum of <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi mathvariant="normal">OHF</mi><mrow><mi>−</mi></mrow></msup><mi xmlns="">:</mi></math> Three-dimensional study of the heavy–light–heavy resonances

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Valence electronic charge density of distorted $C_{60}^{-}$ monomers in polymerized ${KC}_{60}$ and ${RbC}_{60}$

B. Verberck; V. N. Popov; A. V. Nikolaev; D. Lamoen

J. Chem. Phys. 121, 321–327 (2004) https://doi.org/10.1063/1.1755676

Abstract

View articletitled, Valence electronic charge density of distorted <math xmlns="http://www.w3.org/1998/Math/MathML"><msubsup xmlns=""><mi mathvariant="normal">C</mi><mrow><mn>60</mn></mrow><mrow><mi>−</mi></mrow></msubsup></math> monomers in polymerized <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">KC</mi><mrow><mn>60</mn></mrow></msub></math> and <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">RbC</mi><mrow><mn>60</mn></mrow></msub></math>

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

A finite-size dynamic-scaling approach for the diffusion front of particles

Verónica C. Chappa; Ezequiel V. Albano

J. Chem. Phys. 121, 328–332 (2004) https://doi.org/10.1063/1.1756853

Abstract

View articletitled, A finite-size dynamic-scaling approach for the diffusion front of particles

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A theory of electrical conductivity of molten salt. II

T. Koishi; S. Tamaki

J. Chem. Phys. 121, 333–340 (2004) https://doi.org/10.1063/1.1755654

Abstract

View articletitled, A theory of electrical conductivity of molten salt. II

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Spectroscopy of $K^{+} \cdot Rg$ and transport coefficients of $K^{+}$ in Rg (Rg=He–Rn)

Larry A. Viehland; Jérôme Lozeille; Pavel Soldán; Edmond P. F. Lee; Timothy G. Wright

J. Chem. Phys. 121, 341–351 (2004) https://doi.org/10.1063/1.1735560

Abstract

View articletitled, Spectroscopy of <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi mathvariant="normal">K</mi><mrow><mi>+</mi></mrow></msup><mi xmlns="">⋅</mi><mi mathvariant="normal" xmlns="">Rg</mi></math> and transport coefficients of <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi mathvariant="normal">K</mi><mrow><mi>+</mi></mrow></msup></math> in Rg (Rg=He–Rn)

Supplementary Material

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Effect of internal gradients in the nuclear magnetic resonance measurement of the surface-to-volume ratio

Lukasz J. Zielinski

J. Chem. Phys. 121, 352–361 (2004) https://doi.org/10.1063/1.1756873

Abstract

View articletitled, Effect of internal gradients in the nuclear magnetic resonance measurement of the surface-to-volume ratio

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Vibrational coherence transfer characterized with Fourier-transform 2D IR spectroscopy

M. Khalil; N. Demirdöven; A. Tokmakoff

J. Chem. Phys. 121, 362–373 (2004) https://doi.org/10.1063/1.1756870

Abstract

View articletitled, Vibrational coherence transfer characterized with Fourier-transform 2D IR spectroscopy

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Elucidating the initial dynamics of electron photodetachment from atoms in liquids using variably-time-delayed resonant multiphoton ionization

Ignacio B. Martini; Benjamin J. Schwartz

J. Chem. Phys. 121, 374–379 (2004) https://doi.org/10.1063/1.1756874

Abstract

View articletitled, Elucidating the initial dynamics of electron photodetachment from atoms in liquids using variably-time-delayed resonant multiphoton ionization

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Relaxation dynamics of a linear molecule in a random static medium: A scaling analysis

Angel J. Moreno; Walter Kob

J. Chem. Phys. 121, 380–386 (2004) https://doi.org/10.1063/1.1758694

Abstract

View articletitled, Relaxation dynamics of a linear molecule in a random static medium: A scaling analysis

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Study of nonsteady diffusional growth of a droplet in a supersaturated vapor: Treatment of the moving boundary and material balance

A. P. Grinin; A. K. Shchekin; F. M. Kuni; E. A. Grinina; H. Reiss

J. Chem. Phys. 121, 387–393 (2004) https://doi.org/10.1063/1.1740752

Abstract

View articletitled, Study of nonsteady diffusional growth of a droplet in a supersaturated vapor: Treatment of the moving boundary and material balance

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Conductivity of solvated electrons in hexane investigated with terahertz time-domain spectroscopy

Ernst Knoesel; Mischa Bonn; Jie Shan; Feng Wang; Tony F. Heinz

J. Chem. Phys. 121, 394–404 (2004) https://doi.org/10.1063/1.1757442

Abstract

View articletitled, Conductivity of solvated electrons in hexane investigated with terahertz time-domain spectroscopy

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NMR measurement of self-diffusion coefficients by slice selection

S. Leclerc; G. Trausch; J.-M. Escanyé; D. Canet

J. Chem. Phys. 121, 405–408 (2004) https://doi.org/10.1063/1.1756572

Abstract

View articletitled, NMR measurement of self-diffusion coefficients by slice selection

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Theory of covariance nuclear magnetic resonance spectroscopy

Rafael Brüschweiler

J. Chem. Phys. 121, 409–414 (2004) https://doi.org/10.1063/1.1755652

Abstract

View articletitled, Theory of covariance nuclear magnetic resonance spectroscopy

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Using path sampling to build better Markovian state models: Predicting the folding rate and mechanism of a tryptophan zipper beta hairpin

Nina Singhal; Christopher D. Snow; Vijay S. Pande

J. Chem. Phys. 121, 415–425 (2004) https://doi.org/10.1063/1.1738647

Abstract

View articletitled, Using path sampling to build better Markovian state models: Predicting the folding rate and mechanism of a tryptophan zipper beta hairpin

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Surfaces, Interfaces, and Materials

Lattice density functional theory of molecular diffusion

Daniel Matuszak; Gregory L. Aranovich; Marc D. Donohue

J. Chem. Phys. 121, 426–435 (2004) https://doi.org/10.1063/1.1756131

Abstract

View articletitled, Lattice density functional theory of molecular diffusion

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Ultrafast photoinduced reflectivity transients in doped manganite

Y. H. Ren; H. B. Zhao; G. Lüpke; C. S. Hong; N. H. Hur; Y. F. Hu; Qi Li

J. Chem. Phys. 121, 436–440 (2004) https://doi.org/10.1063/1.1755661

Abstract

View articletitled, Ultrafast photoinduced reflectivity transients in doped manganite

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${GeO}_{2}$ fibers: Preparation, morphology and photoluminescence property

P. Viswanathamurthi; N. Bhattarai; H. Y. Kim; M. S. Khil; D. R. Lee; E.-K. Suh

J. Chem. Phys. 121, 441–445 (2004) https://doi.org/10.1063/1.1755666

Abstract

View articletitled, <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">GeO</mi><mrow><mn>2</mn></mrow></msub></math> fibers: Preparation, morphology and photoluminescence property

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Thermal physics in carbon nanotube growth kinetics

Oleg A. Louchev; Hisao Kanda; Arne Rosén; Kim Bolton

J. Chem. Phys. 121, 446–456 (2004) https://doi.org/10.1063/1.1755662

Abstract

View articletitled, Thermal physics in carbon nanotube growth kinetics

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Brownian dynamics simulations of simplified cytochrome c molecules in the presence of a charged surface

C. Gorba; T. Geyer; V. Helms

J. Chem. Phys. 121, 457–464 (2004) https://doi.org/10.1063/1.1755668

Abstract

View articletitled, Brownian dynamics simulations of simplified cytochrome c molecules in the presence of a charged surface

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The interaction of oxygen with TiC(001): Photoemission and first-principles studies

J. A. Rodriguez; P. Liu; J. Dvorak; T. Jirsak; J. Gomes; Y. Takahashi; K. Nakamura

J. Chem. Phys. 121, 465–474 (2004) https://doi.org/10.1063/1.1755669

Abstract

View articletitled, The interaction of oxygen with TiC(001): Photoemission and first-principles studies

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On the encapsulation of nickel clusters by molecular nitrogen

Pablo Nigra; David L. Freeman; Dubravko Sabo; J. D. Doll

J. Chem. Phys. 121, 475–482 (2004) https://doi.org/10.1063/1.1757435

Abstract

View articletitled, On the encapsulation of nickel clusters by molecular nitrogen

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Spherical particle in Poiseuille flow between planar walls

R. B. Jones

J. Chem. Phys. 121, 483–500 (2004) https://doi.org/10.1063/1.1738637

Abstract

View articletitled, Spherical particle in Poiseuille flow between planar walls

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The effect of atomic substitution on electron–phonon interactions in negatively charged B, N-substituted acenes

Takashi Kato; Tokio Yamabe

J. Chem. Phys. 121, 501–509 (2004) https://doi.org/10.1063/1.1755671

Abstract

View articletitled, The effect of atomic substitution on electron–phonon interactions in negatively charged B, N-substituted acenes

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Embedding and self-organization of nanoparticles in phospholipid multilayers

Annegret Terheiden; Bernd Rellinghaus; Sonja Stappert; Mehmet Acet; Christian Mayer

J. Chem. Phys. 121, 510–516 (2004) https://doi.org/10.1063/1.1760077

Abstract

View articletitled, Embedding and self-organization of nanoparticles in phospholipid multilayers

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Manifestation of grain boundaries in the transport properties of p-sexiphenyl films

S. Tkaczyk; I. V. Kityk; R. Viennois

J. Chem. Phys. 121, 517–524 (2004) https://doi.org/10.1063/1.1757433

Abstract

View articletitled, Manifestation of grain boundaries in the transport properties of p-sexiphenyl films

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Epitaxial growth of pentacene films on Cu(110)

S. Söhnchen; S. Lukas; G. Witte

J. Chem. Phys. 121, 525–534 (2004) https://doi.org/10.1063/1.1760076

Abstract

View articletitled, Epitaxial growth of pentacene films on Cu(110)

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Phase diagram of the adhesive hard sphere fluid

Mark A. Miller; Daan Frenkel

J. Chem. Phys. 121, 535–545 (2004) https://doi.org/10.1063/1.1758693

Abstract

View articletitled, Phase diagram of the adhesive hard sphere fluid

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Modeling diffusion in miscible polymer blend films

Ananth Indrakanti; Narayan Ramesh; J. Larry Duda; Sanat K. Kumar

J. Chem. Phys. 121, 546–553 (2004) https://doi.org/10.1063/1.1760078

Abstract

View articletitled, Modeling diffusion in miscible polymer blend films

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Polymers, Biopolymers, and Complex Systems

Proton field-cycling nuclear magnetic resonance relaxometry in the smectic A mesophase of thermotropic cyanobiphenyls: Effects of sonication

F. Bonetto; E. Anoardo

J. Chem. Phys. 121, 554–561 (2004) https://doi.org/10.1063/1.1740751

Abstract

View articletitled, Proton field-cycling nuclear magnetic resonance relaxometry in the smectic A mesophase of thermotropic cyanobiphenyls: Effects of sonication

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Theoretical analysis and computer simulation of fluorescence lifetime measurements. I. Kinetic regimes and experimental time scales

Shilong Yang; Jianshu Cao

J. Chem. Phys. 121, 562–571 (2004) https://doi.org/10.1063/1.1756577

Abstract

View articletitled, Theoretical analysis and computer simulation of fluorescence lifetime measurements. I. Kinetic regimes and experimental time scales

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Theoretical analysis and computer simulation of fluorescence lifetime measurements. II. Contour length dependence of single polymers

Shilong Yang; Jianshu Cao

J. Chem. Phys. 121, 572–581 (2004) https://doi.org/10.1063/1.1756578

Abstract

View articletitled, Theoretical analysis and computer simulation of fluorescence lifetime measurements. II. Contour length dependence of single polymers

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Interplay between shear flow and elastic deformations in liquid crystals

D. Marenduzzo; E. Orlandini; J. M. Yeomans

J. Chem. Phys. 121, 582–591 (2004) https://doi.org/10.1063/1.1757441

Abstract

View articletitled, Interplay between shear flow and elastic deformations in liquid crystals

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Importance of chirality and reduced flexibility of protein side chains: A study with square and tetrahedral lattice models

Jinfeng Zhang; Yu Chen; Rong Chen; Jie Liang

J. Chem. Phys. 121, 592–603 (2004) https://doi.org/10.1063/1.1756573

Abstract

View articletitled, Importance of chirality and reduced flexibility of protein side chains: A study with square and tetrahedral lattice models

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Phase transitions of a polymer threading a membrane coupled to coil-globule transitions

Akihiko Matsuyama

J. Chem. Phys. 121, 604–608 (2004) https://doi.org/10.1063/1.1758939

Abstract

View articletitled, Phase transitions of a polymer threading a membrane coupled to coil-globule transitions

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Time-dependent density-functional calculations of $S_{} {–S}_{1}$ transition energies of poly(p-phenylene vinylene)

Young-Kyu Han; Sang Uck Lee

J. Chem. Phys. 121, 609–611 (2004) https://doi.org/10.1063/1.1737297

Abstract

View articletitled, Time-dependent density-functional calculations of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi>S</mi><mrow><mn></mn></mrow></msub><msub xmlns=""><mi>–S</mi><mrow><mn>1</mn></mrow></msub></math> transition energies of poly(p-phenylene vinylene)

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Influence of solvent quality on polymer solutions: A Monte Carlo study of bulk and interfacial properties

C. I. Addison; A. A. Louis; J. P. Hansen

J. Chem. Phys. 121, 612–620 (2004) https://doi.org/10.1063/1.1756571

Abstract

View articletitled, Influence of solvent quality on polymer solutions: A Monte Carlo study of bulk and interfacial properties

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LETTERS TO THE EDITOR

Notes

Assignment of photoelectron spectra of ${Au}_{n} O_{2}^{-}$ $(n=2,4,6)$ clusters

Xunlei Ding; Bing Dai; Jinlong Yang; J. G. Hou; Qingshi Zhu

J. Chem. Phys. 121, 621–623 (2004) https://doi.org/10.1063/1.1755674

Abstract

View articletitled, Assignment of photoelectron spectra of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">Au</mi><mrow><mi>n</mi></mrow></msub><msubsup xmlns=""><mi mathvariant="normal">O</mi><mrow><mn>2</mn></mrow><mrow><mi>−</mi></mrow></msubsup></math> <math xmlns="http://www.w3.org/1998/Math/MathML"><mtext xmlns="">(n=2,4,6)</mtext></math> clusters

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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

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