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Crystal lattice of the cadmium alkanoate monolayer at the air/water interface investigated by polarization modulation infrared spectroscopy

Yanzhi Ren; Ken-ichi Iimura; Teiji Kato

J. Chem. Phys. 114, 1949–1951 (2001) https://doi.org/10.1063/1.1342862

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An exact second-order expression for the density functional theory correlation potential for molecules

Stanislav Ivanov; Rodney J. Bartlett

J. Chem. Phys. 114, 1952–1955 (2001) https://doi.org/10.1063/1.1342809

Abstract

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Disclination renormalization of the disjoining pressure between walls bounding a nematic liquid crystal

F. N. Braun

J. Chem. Phys. 114, 1956–1957 (2001) https://doi.org/10.1063/1.1344615

Abstract

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Atom scattering from atomic surfactants: Collisions of argon with a dilute Bi:Ga solution

Jason A. Morgan; Gilbert M. Nathanson

J. Chem. Phys. 114, 1958–1961 (2001) https://doi.org/10.1063/1.1344199

Abstract

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Ultrafast time-resolved photoluminescence from novel metal–dendrimer nanocomposites

O. Varnavski; R. G. Ispasoiu; L. Balogh; D. Tomalia; T. Goodson, III

J. Chem. Phys. 114, 1962–1965 (2001) https://doi.org/10.1063/1.1344231

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Mirrorless optical bistability of an ultrathin glassy film built up of oriented J-aggregates: Effects of two-exciton states and exciton–exciton annihilation

H. Glaeske; V. A. Malyshev; K.-H. Feller

J. Chem. Phys. 114, 1966–1969 (2001) https://doi.org/10.1063/1.1344232

Abstract

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Enhanced electric polarizability in metal $C_{60}$ compounds: Formation of a sodium droplet on $C_{60}$

Ph. Dugourd; R. Antoine; D. Rayane; I. Compagnon; M. Broyer

J. Chem. Phys. 114, 1970–1973 (2001) https://doi.org/10.1063/1.1344885

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ARTICLES

Theoretical Methods and Algorithms

Performance of CCSDT for first row $AB / {AB}^{-}$ diatomics: Dissociation energies and electron affinities

J. A. Sordo

J. Chem. Phys. 114, 1974–1980 (2001) https://doi.org/10.1063/1.1335617

Abstract

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Development of an efficient linear response approach to the Hilbert space multi-reference coupled-cluster theory

K. R. Shamasundar; Sourav Pal

J. Chem. Phys. 114, 1981–1988 (2001) https://doi.org/10.1063/1.1336565

Abstract

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Electron-impact vibrational excitation of polyatomic gases: Exploratory calculations

M. Cascella; R. Curik; F. A. Gianturco; N. Sanna

J. Chem. Phys. 114, 1989–2000 (2001) https://doi.org/10.1063/1.1336567

Abstract

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Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamics

Mark Santer; Uwe Manthe; Gerhard Stock

J. Chem. Phys. 114, 2001–2012 (2001) https://doi.org/10.1063/1.1336576

Abstract

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Improved trial wave functions in quantum Monte Carlo: Application to acetylene and its dissociation fragments

R. N. Barnett; Zhiwei Sun; W. A. Lester, Jr.

J. Chem. Phys. 114, 2013–2021 (2001) https://doi.org/10.1063/1.1335596

Abstract

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New approach to the design of density functionals

Angel J. Pérez-Jiménez; Federico Moscardó; Juan C. Sancho-Garcı́a; Luis Pastor Abia; Emilio San-Fabián; José M. Pérez-Jordá

J. Chem. Phys. 114, 2022–2026 (2001) https://doi.org/10.1063/1.1312828

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Molecular dynamics analog of the reverse Monte Carlo method

Gergely Tóth; András Baranyai

J. Chem. Phys. 114, 2027–2035 (2001) https://doi.org/10.1063/1.1337044

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Efficiently computing bound-state spectra: A hybrid approach of the multi-configuration time-dependent Hartree and filter-diagonalization methods

M. H. Beck; H.-D. Meyer

J. Chem. Phys. 114, 2036–2046 (2001) https://doi.org/10.1063/1.1334618

Abstract

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Irreducible Brillouin conditions and contracted Schrödinger equations for n-electron systems. I. The equations satisfied by the density cumulants

Debashis Mukherjee; Werner Kutzelnigg

J. Chem. Phys. 114, 2047–2061 (2001) https://doi.org/10.1063/1.1337058

Abstract

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Semiempirical models for image electrostatics. I. Bare external charge

Vitaly A. Rassolov; Mark A. Ratner; John A. Pople

J. Chem. Phys. 114, 2062–2066 (2001) https://doi.org/10.1063/1.1336540

Abstract

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The Rys quadrature revisited: A novel formulation for the efficient computation of electron repulsion integrals over Gaussian functions

Michel Dupuis; Antonio Marquez

J. Chem. Phys. 114, 2067–2078 (2001) https://doi.org/10.1063/1.1336541

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A strategy for analysis of (molecular) equilibrium simulations: Configuration space density estimation, clustering, and visualization

Fred A. Hamprecht; Christine Peter; Xavier Daura; Walter Thiel; Wilfred F. van Gunsteren

J. Chem. Phys. 114, 2079–2089 (2001) https://doi.org/10.1063/1.1330216

Abstract

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Langevin stabilization of molecular dynamics

Jesús A. Izaguirre; Daniel P. Catarello; Justin M. Wozniak; Robert D. Skeel

J. Chem. Phys. 114, 2090–2098 (2001) https://doi.org/10.1063/1.1332996

Abstract

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The Jacobi–Wilson method: A new approach to the description of polyatomic molecules

C. Leforestier; A. Viel; F. Gatti; C. Muñoz; C. Iung

J. Chem. Phys. 114, 2099–2105 (2001) https://doi.org/10.1063/1.1337048

Abstract

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Ab initio adiabatic dynamics involving excited states combined with Wigner distribution approach to ultrafast spectroscopy illustrated on alkali halide clusters

Michael Hartmann; Jiřı́ Pittner; Vlasta Bonačić-Koutecký

J. Chem. Phys. 114, 2106–2122 (2001) https://doi.org/10.1063/1.1336141

Abstract

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Ab initio nonadiabatic dynamics involving conical intersection combined with Wigner distribution approach to ultrafast spectroscopy illustrated on ${Na}_{3} F_{2}$ cluster

Michael Hartmann; Jiřı́ Pittner; Vlasta Bonačić-Koutecký

J. Chem. Phys. 114, 2123–2136 (2001) https://doi.org/10.1063/1.1336142

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

Observation of the FeNC molecule by laser fluorescence excitation spectroscopy

Jie Lie; Paul J. Dagdigian

J. Chem. Phys. 114, 2137–2143 (2001) https://doi.org/10.1063/1.1336575

Abstract

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Electronic structure of the ${NaN}_{2}$ and ${NaC}_{2} H_{2}$ collision complexes: Experiment and theory

R. Goldstein; J. Grosser; O. Hoffmann; V. Schumann; D. Wößner; M. Jungen; M. Lehner

J. Chem. Phys. 114, 2144–2148 (2001) https://doi.org/10.1063/1.1337060

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The reaction $N_{2}^{+} + N_{2} \to N_{3}^{+} + N$ from thermal to 25 eV

Paolo Tosi; Wenyun Lu; Davide Bassi; Riccardo Tarroni

J. Chem. Phys. 114, 2149–2153 (2001) https://doi.org/10.1063/1.1336808

Abstract

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The reactions ${CH}_{n} D_{4−n} + OH \to P$ and ${CH}_{4} + OD \to {CH}_{3} + HOD$ as a test of current direct dynamics computational methods to determine variational transition-state rate constants. I.

Laura Masgrau; Àngels González-Lafont; José M. Lluch

J. Chem. Phys. 114, 2154–2165 (2001) https://doi.org/10.1063/1.1335655

Abstract

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A mass spectrometry study of n-octane: Electron impact ionization and ion-molecule reactions

C. Q. Jiao; C. A. DeJoseph, Jr.; A. Garscadden

J. Chem. Phys. 114, 2166–2172 (2001) https://doi.org/10.1063/1.1334898

Abstract

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Gas-phase nuclear magnetic relaxation in ${}^{129}{Xe}$ revisited

I. L. Moudrakovski; S. R. Breeze; B. Simard; C. I. Ratcliffe; J. A. Ripmeester; T. Seideman; J. S. Tse; G. Santyr

J. Chem. Phys. 114, 2173–2181 (2001) https://doi.org/10.1063/1.1337804

Abstract

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The lowest triplet state ${}^{3}A^{′}$ of $H_{3}^{+} :$ Global potential energy surface and vibrational calculations

Cristina Sanz; Octavio Roncero; César Tablero; Alfredo Aguado; Miguel Paniagua

J. Chem. Phys. 114, 2182–2191 (2001) https://doi.org/10.1063/1.1336566

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A complete active space self-consistent field multiconfiguration reference configuration interaction study of the potential energy curves of the ground and excited states of CCl

Yumin Li; Joseph S. Francisco

J. Chem. Phys. 114, 2192–2196 (2001) https://doi.org/10.1063/1.1336542

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Dynamical quenching of laser-induced dissociations of diatomic molecules in intense infrared fields: Effects of molecular rotations and misalignments

Hakima Abou-Rachid; T. Tung Nguyen-Dang; O. Atabek

J. Chem. Phys. 114, 2197–2207 (2001) https://doi.org/10.1063/1.1328378

Abstract

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Electronic spectra of the chains ${HC}_{2n} H$ $(n=8–13)$ in the gas phase

Thomas Pino; Hongbin Ding; Felix Güthe; John P. Maier

J. Chem. Phys. 114, 2208–2212 (2001) https://doi.org/10.1063/1.1338530

Abstract

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The effects of the presence of an alkaline atomic cation in a molecular hydrogen environment

M. Barbatti; Ginette Jalbert; M. A. C. Nascimento

J. Chem. Phys. 114, 2213–2218 (2001) https://doi.org/10.1063/1.1338978

Abstract

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An ab initio study of some noble gas monohalides

Gerald J. Hoffman; Mitchell Colletto

J. Chem. Phys. 114, 2219–2227 (2001) https://doi.org/10.1063/1.1337056

Abstract

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The structure of ${Ni}_{46},$ ${Ni}_{47},$ and ${Ni}_{48}$

E. K. Parks; K. P. Kerns; S. J. Riley

J. Chem. Phys. 114, 2228–2236 (2001) https://doi.org/10.1063/1.1338975

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Internal dynamics in azetidine: A microwave and ab initio study

Juan C. López; Susana Blanco; Alberto Lesarri; José L. Alonso

J. Chem. Phys. 114, 2237–2250 (2001) https://doi.org/10.1063/1.1334876

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Addition-insertion-elimination reactions of $O (^{3} P)$ with halogenated iodoalkanes producing $HF (v)$ and $HCl (v)$

Timothy P. Marcy; Jonathan P. Reid; Charles X. W. Qian; Stephen R. Leone

J. Chem. Phys. 114, 2251–2258 (2001) https://doi.org/10.1063/1.1337800

Abstract

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

Microscopic relaxation in supercritical and liquid neon

A. Cunsolo; G. Pratesi; R. Verbeni; D. Colognesi; C. Masciovecchio; G. Monaco; G. Ruocco; F. Sette

J. Chem. Phys. 114, 2259–2267 (2001) https://doi.org/10.1063/1.1334613

Abstract

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Solid-solid transitions induced by repulsive interactions

P. C. Hemmer; E. Velasco; L. Mederos; G. Navascués; G. Stell

J. Chem. Phys. 114, 2268–2275 (2001) https://doi.org/10.1063/1.1321040

Abstract

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Simulations of ice and liquid water over a range of temperatures using the fluctuating charge model

Steven W. Rick

J. Chem. Phys. 114, 2276–2283 (2001) https://doi.org/10.1063/1.1336805

Abstract

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Exact numerical derivatives of the pair-correlation function of simple liquids using the tangent linear method

I. Charpentier; N. Jakse

J. Chem. Phys. 114, 2284–2292 (2001) https://doi.org/10.1063/1.1332808

Abstract

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Irreversible bimolecular reactions of Langevin particles

D. J. Bicout; A. M. Berezhkovskii; Attila Szabo

J. Chem. Phys. 114, 2293–2303 (2001) https://doi.org/10.1063/1.1332807

Abstract

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Numerical test of the Percus–Yevick approximation for continuum media of adhesive sphere model at percolation threshold

Sang Bub Lee

J. Chem. Phys. 114, 2304–2311 (2001) https://doi.org/10.1063/1.1333681

Abstract

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Polarization selectivity in fifth-order electronically nonresonant Raman scattering from ${CS}_{2}$

Laura J. Kaufman; David A. Blank; Graham R. Fleming

J. Chem. Phys. 114, 2312–2331 (2001) https://doi.org/10.1063/1.1337042

Abstract

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Structure and molecular ordering extracted from residual dipolar couplings: A molecular dynamics simulation study

Baltzar Stevensson; Andrei V. Komolkin; Dick Sandström; Arnold Maliniak

J. Chem. Phys. 114, 2332–2339 (2001) https://doi.org/10.1063/1.1337046

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Instantaneous normal modes analysis of amorphous and supercooled silica

Scott D. Bembenek; Brian B. Laird

J. Chem. Phys. 114, 2340–2344 (2001) https://doi.org/10.1063/1.1337040

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Surfaces, Interfaces, and Materials

Adsorption and thermal behavior of CO and NO on Pd{110} and Pd{320}

M. Hirsimäki; M. Valden

J. Chem. Phys. 114, 2345–2354 (2001) https://doi.org/10.1063/1.1335816

Abstract

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Effect of the basicity of the support on the properties of deposited metal atoms

Nuria Lopez

J. Chem. Phys. 114, 2355–2361 (2001) https://doi.org/10.1063/1.1335818

Abstract

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Spectroscopic determination of the melting energy of a gold nanorod

S. Link; M. A. El-Sayed

J. Chem. Phys. 114, 2362–2368 (2001) https://doi.org/10.1063/1.1336140

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Ultrafast relaxation dynamics of neutral soliton pairs in a quasi-one-dimensional halogen-bridged mixed-valence platinum complex ${[Pt(en)}_{2} {][Pt(en)}_{2} {Br}_{2} {](ClO}_{4})_{4}$

Atsushi Sugita; Masahiro Yamashita; Takayoshi Kobayashi

J. Chem. Phys. 114, 2369–2376 (2001) https://doi.org/10.1063/1.1339284

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Electric field induced instabilities at liquid/liquid interfaces

Zhiqun Lin; Tobias Kerle; Shenda M. Baker; David A. Hoagland; Erik Schäffer; Ullrich Steiner; Thomas P. Russell

J. Chem. Phys. 114, 2377–2381 (2001) https://doi.org/10.1063/1.1338125

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Ethanol separation from ethanol-water solution by ultrasonic atomization and its proposed mechanism based on parametric decay instability of capillary wave

Masanori Sato; Kazuo Matsuura; Toshitaka Fujii

J. Chem. Phys. 114, 2382–2386 (2001) https://doi.org/10.1063/1.1336842

Abstract

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Interface profiles in a dimerizing system

Travis B. Peery; Glenn T. Evans

J. Chem. Phys. 114, 2387–2394 (2001) https://doi.org/10.1063/1.1338532

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Ab initio studies of phonons in $Ca Ti O_{3}$

K. Parlinski; Y. Kawazoe; Y. Waseda

J. Chem. Phys. 114, 2395–2400 (2001) https://doi.org/10.1063/1.1337057

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Thermodynamic implications of confinement for a waterlike fluid

Thomas M. Truskett; Pablo G. Debenedetti; Salvatore Torquato

J. Chem. Phys. 114, 2401–2418 (2001) https://doi.org/10.1063/1.1336569

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Polymers, Biopolymers, and Complex Systems

Simulations of energy funneling and time- and frequency-gated fluorescence in dendrimers

Jason C. Kirkwood; Christoph Scheurer; Vladimir Chernyak; Shaul Mukamel

J. Chem. Phys. 114, 2419–2429 (2001) https://doi.org/10.1063/1.1334612

Abstract

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Stretch dynamics of flexible dendritic polymers in solution

Parbati Biswas; Rama Kant; Alexander Blumen

J. Chem. Phys. 114, 2430–2441 (2001) https://doi.org/10.1063/1.1334660

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Effective interaction between reverse micelles: A study from the potential of mean force at infinite dilution

M. Bouaskarne; S. Amokrane; C. Regnaut

J. Chem. Phys. 114, 2442–2451 (2001) https://doi.org/10.1063/1.1337045

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Phase behavior of block copolymer melts with arbitrary architecture

A. N. Morozov; J. G. E. M. Fraaije

J. Chem. Phys. 114, 2452–2465 (2001) https://doi.org/10.1063/1.1338533

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Orientations and phase transitions in liquid crystals consisting of short linear polymer chains

Witold Brostow; Janusz Walasek

J. Chem. Phys. 114, 2466–2476 (2001) https://doi.org/10.1063/1.1329882

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Phase behavior of a simple model for membrane proteins

Massimo G. Noro; Daan Frenkel

J. Chem. Phys. 114, 2477–2483 (2001) https://doi.org/10.1063/1.1338504

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Prediction of the melting point of n-alkanes using the molecular dynamics method

Y. Tsuchiya; H. Hasegawa; T. Iwatsubo

J. Chem. Phys. 114, 2484–2488 (2001) https://doi.org/10.1063/1.1338508

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Conformation-dependent environments in folding proteins

Ariel Fernández

J. Chem. Phys. 114, 2489–2502 (2001) https://doi.org/10.1063/1.1338507

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Statistical analysis of native contact formation in the folding of designed model proteins

Guido Tiana; Ricardo A. Broglia

J. Chem. Phys. 114, 2503–2510 (2001) https://doi.org/10.1063/1.1337041

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LETTERS TO THE EDITOR

Notes

Sum rules for generalized electron-pair moments

Toshikatsu Koga

J. Chem. Phys. 114, 2511–2512 (2001) https://doi.org/10.1063/1.1337059

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Comments

Comment on “Surplus function variational quantum Monte Carlo approach: Excited state processing” [J. Chem. Phys. 112, 5257 (2000)]

M. G. Marmorino

J. Chem. Phys. 114, 2513–2514 (2001) https://doi.org/10.1063/1.1336539

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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

Comments

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