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Theoretical Methods and Algorithms

Fundamental limits of the dispersion of the two-photon absorption cross section

Javier Pérez Moreno; Mark G. Kuzyk

J. Chem. Phys. 123, 194101 (2005) https://doi.org/10.1063/1.2104407

Abstract

View articletitled, Fundamental limits of the dispersion of the two-photon absorption cross section

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Theoretical study of the electronic spectra of square-planar platinum (II) complexes based on the two-component relativistic time-dependent density-functional theory

Fan Wang; Tom Ziegler

J. Chem. Phys. 123, 194102 (2005) https://doi.org/10.1063/1.2104427

Abstract

View articletitled, Theoretical study of the electronic spectra of square-planar platinum (II) complexes based on the two-component relativistic time-dependent density-functional theory

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Nonlinear response theory with relaxation: The first-order hyperpolarizability

Patrick Norman; David M. Bishop; Hans Jørgen Aa. Jensen; Jens Oddershede

J. Chem. Phys. 123, 194103 (2005) https://doi.org/10.1063/1.2107627

Abstract

View articletitled, Nonlinear response theory with relaxation: The first-order hyperpolarizability

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Differential virial theorem in relation to a sum rule for the exchange-correlation force in density-functional theory

A. Holas; N. H. March; Angel Rubio

J. Chem. Phys. 123, 194104 (2005) https://doi.org/10.1063/1.2114848

Abstract

View articletitled, Differential virial theorem in relation to a sum rule for the exchange-correlation force in density-functional theory

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Hartree-Fock orbitals for complex-scaled configuration interaction calculation of highly excited Feshbach resonances

Petra R. Žďánská; Nimrod Moiseyev

J. Chem. Phys. 123, 194105 (2005) https://doi.org/10.1063/1.2110169

Abstract

View articletitled, Hartree-Fock orbitals for complex-scaled configuration interaction calculation of highly excited Feshbach resonances

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An efficient approach for self-consistent-field energy and energy second derivatives in the atomic-orbital basis

WanZhen Liang; Yi Zhao; Martin Head-Gordon

J. Chem. Phys. 123, 194106 (2005) https://doi.org/10.1063/1.2114847

Abstract

View articletitled, An efficient approach for self-consistent-field energy and energy second derivatives in the atomic-orbital basis

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Nested stochastic simulation algorithm for chemical kinetic systems with disparate rates

Weinan E; Di Liu; Eric Vanden-Eijnden

J. Chem. Phys. 123, 194107 (2005) https://doi.org/10.1063/1.2109987

Abstract

View articletitled, Nested stochastic simulation algorithm for chemical kinetic systems with disparate rates

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Nonadiabatic quantum-classical reaction rates with quantum equilibrium structure

Hyojoon Kim; Raymond Kapral

J. Chem. Phys. 123, 194108 (2005) https://doi.org/10.1063/1.2110140

Abstract

View articletitled, Nonadiabatic quantum-classical reaction rates with quantum equilibrium structure

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Behavior of polarizable models in presence of strong electric fields. I. Origin of nonlinear effects in water point-charge systems

Riccardo Chelli; Alessandro Barducci; Luca Bellucci; Vincenzo Schettino; Piero Procacci

J. Chem. Phys. 123, 194109 (2005) https://doi.org/10.1063/1.2110107

Abstract

View articletitled, Behavior of polarizable models in presence of strong electric fields. I. Origin of nonlinear effects in water point-charge systems

Supplementary Material

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Multireference calculations of the electronic structure of $V F_{2}$ and $V {Cl}_{2}$

M. Vogel; W. Wenzel

J. Chem. Phys. 123, 194110 (2005) https://doi.org/10.1063/1.2126588

Abstract

View articletitled, Multireference calculations of the electronic structure of <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi mathvariant="normal">V</mi><msub><mi mathvariant="normal">F</mi><mn>2</mn></msub></mrow></math> and <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi mathvariant="normal">V</mi><msub><mi mathvariant="normal">Cl</mi><mn>2</mn></msub></mrow></math>

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The directional contact distance of two ellipsoids: Coarse-grained potentials for anisotropic interactions

Leonid Paramonov; Sophia N. Yaliraki

J. Chem. Phys. 123, 194111 (2005) https://doi.org/10.1063/1.2102897

Abstract

View articletitled, The directional contact distance of two ellipsoids: Coarse-grained potentials for anisotropic interactions

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Geometry optimization of crystals by the quasi-independent curvilinear coordinate approximation

Károly Németh; Matt Challacombe

J. Chem. Phys. 123, 194112 (2005) https://doi.org/10.1063/1.2121569

Abstract

View articletitled, Geometry optimization of crystals by the quasi-independent curvilinear coordinate approximation

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

Photon energy dependence of fragmentation of small argon clusters

Mathieu Gisselbrecht; Andreas Lindgren; Maxim Tchaplyguine; Florian Burmeister; Gunnar Öhrwall; Marcus Lundwall; Magnus Lundin; Ricardo R.T. Marinho; Arnaldo Naves de Brito; Svante Svensson; Olle Björneholm; Stacey L. Sorensen

J. Chem. Phys. 123, 194301 (2005) https://doi.org/10.1063/1.2118527

Abstract

View articletitled, Photon energy dependence of fragmentation of small argon clusters

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An eight-degree-of-freedom quantum dynamics study for the $H_{2} + C_{2} H$ system

Dunyou Wang

J. Chem. Phys. 123, 194302 (2005) https://doi.org/10.1063/1.2122707

Abstract

View articletitled, An eight-degree-of-freedom quantum dynamics study for the <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mi mathvariant="normal">H</mi><mn>2</mn></msub><mo>+</mo><msub><mi mathvariant="normal">C</mi><mn>2</mn></msub><mi mathvariant="normal">H</mi></mrow></math> system

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Measurement of the rate coefficient for collisional removal of $O_{2} (X {}^{3}Σ_{g}^{-}, υ = 1)$ by $O ({}^{3}P)$

Konstantinos S. Kalogerakis; Richard A. Copeland; Tom G. Slanger

J. Chem. Phys. 123, 194303 (2005) https://doi.org/10.1063/1.2110227

Abstract

View articletitled, Measurement of the rate coefficient for collisional removal of <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mi mathvariant="normal">O</mi><mn>2</mn></msub><mrow><mo>(</mo><mi>X</mi><mspace width="0.2em"></mspace><mmultiscripts><mi>Σ</mi><mi>g</mi><mo>−</mo><mprescripts></mprescripts><mtext></mtext><mn>3</mn></mmultiscripts><mo>,</mo><mi>υ</mi><mo>=</mo><mn>1</mn><mo>)</mo></mrow></mrow></math> by <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi mathvariant="normal">O</mi><mrow><mo>(</mo><mmultiscripts><mi>P</mi><mprescripts></mprescripts><mtext></mtext><mn>3</mn></mmultiscripts><mo>)</mo></mrow></mrow></math>

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Quantum state-to-state rate constants for the rotationally inelastic collision of $CH (B {}^{2}Σ^{-}$ ⁠, $ν =$ ⁠, $N \to N^{'})$ with $Ar$

Sheng Der Chao; Sheng Hsien Lin; Millard H. Alexander

J. Chem. Phys. 123, 194304 (2005) https://doi.org/10.1063/1.2118547

Abstract

View articletitled, Quantum state-to-state rate constants for the rotationally inelastic collision of <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi>CH</mi><mo>(</mo><mi>B</mi><mspace width="0.2em"></mspace><mmultiscripts><mi>Σ</mi><mtext></mtext><mo>−</mo><mprescripts></mprescripts><mtext></mtext><mn>2</mn></mmultiscripts></mrow></math>⁠, <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi>ν</mi><mo>=</mo><mn></mn></mrow></math>⁠, <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi>N</mi><mo>→</mo><msup><mi>N</mi><mo>′</mo></msup><mo>)</mo></mrow></math> with <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi>Ar</mi></mrow></math>

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Stark slowing asymmetric rotors: Weak-field-seeking states and nonadiabatic transitions

Arne Schwettmann; Jack Franklin; K. Richard Overstreet; James P. Shaffer

J. Chem. Phys. 123, 194305 (2005) https://doi.org/10.1063/1.2112787

Abstract

View articletitled, Stark slowing asymmetric rotors: Weak-field-seeking states and nonadiabatic transitions

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Dissociative recombination of the weakly bound NO-dimer cation: Cross sections and three-body dynamics

Annemieke Petrignani; Patrik U. Andersson; Jan B. C. Pettersson; Richard D. Thomas; Fredrik Hellberg; Anneli Ehlerding; Mats Larsson; Wim J. van der Zande

J. Chem. Phys. 123, 194306 (2005) https://doi.org/10.1063/1.2116927

Abstract

View articletitled, Dissociative recombination of the weakly bound NO-dimer cation: Cross sections and three-body dynamics

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Evanescent high pressure during hypersonic cluster-surface impact characterized by the virial theorem

A. Gross; R. D. Levine

J. Chem. Phys. 123, 194307 (2005) https://doi.org/10.1063/1.2110207

Abstract

View articletitled, Evanescent high pressure during hypersonic cluster-surface impact characterized by the virial theorem

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Development of a cooled ${He}^{*} (2 {}^{3}S)$ beam source for measurements of state-resolved collision energy dependence of Penning ionization cross sections: Evidence for a stereospecific attractive well around methyl group in ${CH}_{3} CN$

Takuya Horio; Masakazu Yamazaki; Satoshi Maeda; Takuro Hatamoto; Naoki Kishimoto; Koichi Ohno

J. Chem. Phys. 123, 194308 (2005) https://doi.org/10.1063/1.2114808

Abstract

View articletitled, Development of a cooled <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msup><mi>He</mi><mo>*</mo></msup><mrow><mo>(</mo><mn>2</mn><mspace width="0.2em"></mspace><mmultiscripts><mi>S</mi><mprescripts></mprescripts><mtext></mtext><mn>3</mn></mmultiscripts><mo>)</mo></mrow></mrow></math> beam source for measurements of state-resolved collision energy dependence of Penning ionization cross sections: Evidence for a stereospecific attractive well around methyl group in <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mi>CH</mi><mn>3</mn></msub><mi>CN</mi></mrow></math>

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Quantum approaches for the insertion dynamics of the $H^{+} + D_{2}$ and $D^{+} + H_{2}$ reactive collisions

Tomas González-Lezana; Alfredo Aguado; Miguel Paniagua; O. Roncero

J. Chem. Phys. 123, 194309 (2005) https://doi.org/10.1063/1.2118567

Abstract

View articletitled, Quantum approaches for the insertion dynamics of the <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msup><mi mathvariant="normal">H</mi><mo>+</mo></msup><mo>+</mo><msub><mi mathvariant="normal">D</mi><mn>2</mn></msub></mrow></math> and <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msup><mi mathvariant="normal">D</mi><mo>+</mo></msup><mo>+</mo><msub><mi mathvariant="normal">H</mi><mn>2</mn></msub></mrow></math> reactive collisions

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Calculating molecular Rydberg states using the one-particle Green’s function: Application to HCO and $C {(N H_{2})}_{3}$

Sven Feuerbacher; Robin Santra

J. Chem. Phys. 123, 194310 (2005) https://doi.org/10.1063/1.2122687

Abstract

View articletitled, Calculating molecular Rydberg states using the one-particle Green’s function: Application to HCO and <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi mathvariant="normal">C</mi><msub><mrow><mo>(</mo><mi mathvariant="normal">N</mi><msub><mi mathvariant="normal">H</mi><mn>2</mn></msub><mo>)</mo></mrow><mn>3</mn></msub></mrow></math>

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Solvent effects on the vibronic one-photon absorption profiles of dioxaborine heterocycles

Yan-Hua Wang; Marcus Halik; Chuan-Kui Wang; Seth R. Marder; Yi Luo

J. Chem. Phys. 123, 194311 (2005) https://doi.org/10.1063/1.2121590

Abstract

View articletitled, Solvent effects on the vibronic one-photon absorption profiles of dioxaborine heterocycles

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Determination of the helicity of oriented photofragments

Andrew J. Alexander

J. Chem. Phys. 123, 194312 (2005) https://doi.org/10.1063/1.2122667

Abstract

View articletitled, Determination of the helicity of oriented photofragments

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

A theory of transport properties in molten salts

Takahiro Koishi; Shigeru Tamaki

J. Chem. Phys. 123, 194501 (2005) https://doi.org/10.1063/1.2102901

Abstract

View articletitled, A theory of transport properties in molten salts

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Effect of flexibility on hydrophobic behavior of nanotube water channels

Stefan Andreev; David Reichman; Gerhard Hummer

J. Chem. Phys. 123, 194502 (2005) https://doi.org/10.1063/1.2104529

Abstract

View articletitled, Effect of flexibility on hydrophobic behavior of nanotube water channels

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Direct calculation of solid-liquid coexistence points of a binary mixture by thermodynamic integration

Pankaj A. Apte; Isamu Kusaka

J. Chem. Phys. 123, 194503 (2005) https://doi.org/10.1063/1.2110143

Abstract

View articletitled, Direct calculation of solid-liquid coexistence points of a binary mixture by thermodynamic integration

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Characterization of the TIP4P-Ew water model: Vapor pressure and boiling point

Hans W. Horn; William C. Swope; Jed W. Pitera

J. Chem. Phys. 123, 194504 (2005) https://doi.org/10.1063/1.2085031

Abstract

View articletitled, Characterization of the TIP4P-Ew water model: Vapor pressure and boiling point

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Solvent phase behavior and the interaction of uniform and patterned solutes

S. D. Overduin; G. N. Patey

J. Chem. Phys. 123, 194505 (2005) https://doi.org/10.1063/1.2110067

Abstract

View articletitled, Solvent phase behavior and the interaction of uniform and patterned solutes

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Kinetics of diffusion-limited catalytically activated reactions: An extension of the Wilemski–Fixman approach

O. Bénichou; M. Coppey; M. Moreau; G. Oshanin

J. Chem. Phys. 123, 194506 (2005) https://doi.org/10.1063/1.2109967

Abstract

View articletitled, Kinetics of diffusion-limited catalytically activated reactions: An extension of the Wilemski–Fixman approach

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Applications of a time correlation function theory for the fifth-order Raman response function I: Atomic liquids

Russell DeVane; Christina Ridley; Brian Space; T. Keyes

J. Chem. Phys. 123, 194507 (2005) https://doi.org/10.1063/1.2038768

Abstract

View articletitled, Applications of a time correlation function theory for the fifth-order Raman response function I: Atomic liquids

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Sulfur hexafluoride’s liquid-vapor coexistence curve, interfacial properties, and diffusion coefficients as predicted by a simple rigid model

Aurelio Olivet; Daniel Duque; Lourdes F. Vega

J. Chem. Phys. 123, 194508 (2005) https://doi.org/10.1063/1.2109847

Abstract

View articletitled, Sulfur hexafluoride’s liquid-vapor coexistence curve, interfacial properties, and diffusion coefficients as predicted by a simple rigid model

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Interfacial effects on vitrification of confined glass-forming liquids

Olga Trofymluk; Andrey A. Levchenko; Alexandra Navrotsky

J. Chem. Phys. 123, 194509 (2005) https://doi.org/10.1063/1.2110155

Abstract

View articletitled, Interfacial effects on vitrification of confined glass-forming liquids

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High-pressure reactivity of propene

Margherita Citroni; Matteo Ceppatelli; Roberto Bini; Vincenzo Schettino

J. Chem. Phys. 123, 194510 (2005) https://doi.org/10.1063/1.2109947

Abstract

View articletitled, High-pressure reactivity of propene

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Surfaces, Interfaces, and Materials

The helix-coil transition in heterogeneous double stranded DNA: Microcanonical method

A. V. Badasyan; A. V. Grigoryan; E. Sh. Mamasakhlisov; A. S. Benight; V. F. Morozov

J. Chem. Phys. 123, 194701 (2005) https://doi.org/10.1063/1.2107507

Abstract

View articletitled, The helix-coil transition in heterogeneous double stranded DNA: Microcanonical method

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Phase-field modeling of wetting on structured surfaces

Kaifu Luo; Mikko-Pekka Kuittu; Chaohui Tong; Sami Majaniemi; Tapio Ala-Nissila

J. Chem. Phys. 123, 194702 (2005) https://doi.org/10.1063/1.2102907

Abstract

View articletitled, Phase-field modeling of wetting on structured surfaces

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Chemicophysical surface treatment and the experimental demonstration of Schottky-Mott rules for metal∕semiconductor heterostructure interfaces

Abhishek Motayed; S. Noor Mohammad

J. Chem. Phys. 123, 194703 (2005) https://doi.org/10.1063/1.2102905

Abstract

View articletitled, Chemicophysical surface treatment and the experimental demonstration of Schottky-Mott rules for metal∕semiconductor heterostructure interfaces

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Polymers, Biopolymers, and Complex Systems

A quantum yield map for synthetic eumelanin

Stephen P. Nighswander-Rempel; Jennifer Riesz; Joel Gilmore; Paul Meredith

J. Chem. Phys. 123, 194901 (2005) https://doi.org/10.1063/1.2075147

Abstract

View articletitled, A quantum yield map for synthetic eumelanin

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Density and chain conformation profiles of square-well chains confined in a slit by density-functional theory

Zhencheng Ye; Jun Cai; Honglai Liu; Ying Hu

J. Chem. Phys. 123, 194902 (2005) https://doi.org/10.1063/1.2117009

Abstract

View articletitled, Density and chain conformation profiles of square-well chains confined in a slit by density-functional theory

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Mechanical unfolding of ubiquitin molecules

Marek Cieplak; Piotr E. Marszalek

J. Chem. Phys. 123, 194903 (2005) https://doi.org/10.1063/1.2046609

Abstract

View articletitled, Mechanical unfolding of ubiquitin molecules

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Overcoming entropic barrier with coupled sampling at dual resolutions

Thur Zar Lwin; Ray Luo

J. Chem. Phys. 123, 194904 (2005) https://doi.org/10.1063/1.2102871

Abstract

View articletitled, Overcoming entropic barrier with coupled sampling at dual resolutions

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Molecular-dynamics simulation of model polymer nanocomposite rheology and comparison with experiment

T. Kairn; P. J. Daivis; I. Ivanov; S. N. Bhattacharya

J. Chem. Phys. 123, 194905 (2005) https://doi.org/10.1063/1.2110047

Abstract

View articletitled, Molecular-dynamics simulation of model polymer nanocomposite rheology and comparison with experiment

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Compressible models of equilibrium polymerization

Maxim N. Artyomov; Karl F. Freed

J. Chem. Phys. 123, 194906 (2005) https://doi.org/10.1063/1.2117047

Abstract

View articletitled, Compressible models of equilibrium polymerization

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Obtaining the structure and bond rotational potential of a substituted ethane by NMR spectroscopy of solutions in nematic liquid-crystalline solvents

G. Celebre; G. De Luca; J. W. Emsley; M. Longeri; D. Merlet; G. Pileio; N. Suryaprakash

J. Chem. Phys. 123, 194907 (2005) https://doi.org/10.1063/1.2121628

Abstract

View articletitled, Obtaining the structure and bond rotational potential of a substituted ethane by NMR spectroscopy of solutions in nematic liquid-crystalline solvents

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Thermal unfolding of proteins

Marek Cieplak; Joanna I. Sułkowska

J. Chem. Phys. 123, 194908 (2005) https://doi.org/10.1063/1.2121668

Abstract

View articletitled, Thermal unfolding of proteins

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Accurate prediction of electron-paramagnetic-resonance tensors for spin probes dissolved in liquid crystals

Caterina Benzi; Maurizio Cossi; Vincenzo Barone

J. Chem. Phys. 123, 194909 (2005) https://doi.org/10.1063/1.2102870

Abstract

View articletitled, Accurate prediction of electron-paramagnetic-resonance tensors for spin probes dissolved in liquid crystals

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LETTERS TO THE EDITOR

Notes

On the structure of the $Fe F_{3}$ molecule

Magdolna Hargittai

J. Chem. Phys. 123, 196101 (2005) https://doi.org/10.1063/1.2121528

Abstract

View articletitled, On the structure of the <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi mathvariant="normal">Fe</mi><msub><mi mathvariant="normal">F</mi><mn>3</mn></msub></mrow></math> molecule

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Variational calculation for the doubly excited state ${(2 p^{2})}^{3} P^{e}$ of $Be III$

S. Bhattacharyya; A. N. Sil; T. K. Mukherjee; P. K. Mukherjee

J. Chem. Phys. 123, 196102 (2005) https://doi.org/10.1063/1.2126590

Abstract

View articletitled, Variational calculation for the doubly excited state <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msup><mrow><mo>(</mo><mn>2</mn><msup><mi>p</mi><mn>2</mn></msup><mo>)</mo></mrow><mn>3</mn></msup><msup><mi>P</mi><mi>e</mi></msup></mrow></math> of <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi mathvariant="normal">Be</mi><mspace width="0.2em"></mspace><mn mathsize="8pt">III</mn></mrow></math>

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Errata

Erratum: “Analysis and transition probabilities of the $A {}^{1}Σ^{+} \to X {}^{1}Σ^{+}$ system of KH excited by the $4880 Å$ line of the argon ion laser” [J. Chem. Phys. 109, 9372 (1998)]

J. J. Camacho; J. M. L. Poyato; A. Pardo; D. Reyman

J. Chem. Phys. 123, 199901 (2005) https://doi.org/10.1063/1.2127931

Extract

View articletitled, Erratum: “Analysis and transition probabilities of the <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi>A</mi><mspace width="0.2em"></mspace><mmultiscripts><mi>Σ</mi><mtext></mtext><mo>+</mo><mprescripts></mprescripts><mtext></mtext><mn>1</mn></mmultiscripts><mo>→</mo><mi>X</mi><mspace width="0.2em"></mspace><mmultiscripts><mi>Σ</mi><mtext></mtext><mo>+</mo><mprescripts></mprescripts><mtext></mtext><mn>1</mn></mmultiscripts></mrow></math> system of KH excited by the <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mn>4880</mn><mspace width="0.3em"></mspace><mi mathvariant="normal">Å</mi></mrow></math> line of the argon ion laser” [J. Chem. Phys. 109, 9372 (1998)]

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Publisher’s Note: “Electron transfer collisions between isolated fullerene dianions and SF₆” [J. Chem. Phys. 123, 074318 (2005)]

Marco Neumaier; Oliver Hampe; Manfred M. Kappes

J. Chem. Phys. 123, 199902 (2005) https://doi.org/10.1063/1.2132288

Extract

View articletitled, Publisher’s Note: “Electron transfer collisions between isolated fullerene dianions and SF6” [J. Chem. Phys. 123, 074318 (2005)]

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Erratum: “Improving ab initio infrared spectra of glucose–water complexes by considering explicit intermolecular hydrogen bonds” [J. Chem. Phys. 119, 10133 (2003)]

Teppei Suzuki; Takayuki Sota

J. Chem. Phys. 123, 199903 (2005) https://doi.org/10.1063/1.2126967

Extract

View articletitled, Erratum: “Improving ab initio infrared spectra of glucose–water complexes by considering explicit intermolecular hydrogen bonds” [J. Chem. Phys. 119, 10133 (2003)]

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Issues

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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