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Theoretical Methods and Algorithms

Direct computation of general chemical energy differences: Application to ionization potentials, excitation, and bond energies

A. Beste; R. J. Harrison; T. Yanai

J. Chem. Phys. 125, 074101 (2006) https://doi.org/10.1063/1.2244559

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A computationally efficient exact pseudopotential method. I. Analytic reformulation of the Phillips-Kleinman theory

C. Jay Smallwood; Ross E. Larsen; William J. Glover; Benjamin J. Schwartz

J. Chem. Phys. 125, 074102 (2006) https://doi.org/10.1063/1.2218834

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A computationally efficient exact pseudopotential method. II. Application to the molecular pseudopotential of an excess electron interacting with tetrahydrofuran (THF)

C. Jay Smallwood; Cesar N. Mejia; William J. Glover; Ross E. Larsen; Benjamin J. Schwartz

J. Chem. Phys. 125, 074103 (2006) https://doi.org/10.1063/1.2218835

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Application of Wigner and Husimi intracule based electron correlation models to excited states

Nicholas A. Besley

J. Chem. Phys. 125, 074104 (2006) https://doi.org/10.1063/1.2244561

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Efficient solution of Poisson’s equation with free boundary conditions

Luigi Genovese; Thierry Deutsch; Alexey Neelov; Stefan Goedecker; Gregory Beylkin

J. Chem. Phys. 125, 074105 (2006) https://doi.org/10.1063/1.2335442

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Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals

Oleg A. Vydrov; Jochen Heyd; Aliaksandr V. Krukau; Gustavo E. Scuseria

J. Chem. Phys. 125, 074106 (2006) https://doi.org/10.1063/1.2244560

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Evaluation of quantum correlation functions from classical data: Anharmonic models

Hyojoon Kim; Peter J. Rossky

J. Chem. Phys. 125, 074107 (2006) https://doi.org/10.1063/1.2274412

Abstract

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Dual-basis second-order Møller-Plesset perturbation theory: A reduced-cost reference for correlation calculations

Ryan P. Steele; Robert A. DiStasio, Jr.; Yihan Shao; Jing Kong; Martin Head-Gordon

J. Chem. Phys. 125, 074108 (2006) https://doi.org/10.1063/1.2234371

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An efficient implementation of the “cluster-in-molecule” approach for local electron correlation calculations

Shuhua Li; Jun Shen; Wei Li; Yuansheng Jiang

J. Chem. Phys. 125, 074109 (2006) https://doi.org/10.1063/1.2244566

Abstract

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Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the $3 d$ transition metal atoms: Coupled cluster and multireference methods

Nikolai B. Balabanov; Kirk A. Peterson

J. Chem. Phys. 125, 074110 (2006) https://doi.org/10.1063/1.2335444

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Higher-order equation-of-motion coupled-cluster methods for ionization processes

Muneaki Kamiya; So Hirata

J. Chem. Phys. 125, 074111 (2006) https://doi.org/10.1063/1.2244570

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Extended treatment of charge response kernel comprising the density functional theory and charge regulation procedures

Tateki Ishida; Akihiro Morita

J. Chem. Phys. 125, 074112 (2006) https://doi.org/10.1063/1.2219746

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Origin of the enhancement of the second hyperpolarizability of singlet diradical systems with intermediate diradical character

Masayoshi Nakano; Ryohei Kishi; Suguru Ohta; Akihito Takebe; Hideaki Takahashi; Shin-ichi Furukawa; Takashi Kubo; Yasushi Morita; Kazuhiro Nakasuji; Kizashi Yamaguchi; Kenji Kamada; Koji Ohta; Benoît Champagne; Edith Botek

J. Chem. Phys. 125, 074113 (2006) https://doi.org/10.1063/1.2213974

Abstract

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Coarse-grained V representability

Paul E. Lammert

J. Chem. Phys. 125, 074114 (2006) https://doi.org/10.1063/1.2336211

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Efficient and precise solvation free energies via alchemical adiabatic molecular dynamics

Jerry B. Abrams; Lula Rosso; Mark E. Tuckerman

J. Chem. Phys. 125, 074115 (2006) https://doi.org/10.1063/1.2232082

Abstract

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A near linear-scaling smooth local coupled cluster algorithm for electronic structure

Joseph E. Subotnik; Alex Sodt; Martin Head-Gordon

J. Chem. Phys. 125, 074116 (2006) https://doi.org/10.1063/1.2336426

Abstract

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Information entropies for eigendensities of homogeneous potentials

K. D. Sen; Jacob Katriel

J. Chem. Phys. 125, 074117 (2006) https://doi.org/10.1063/1.2263710

Abstract

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

On the performance of the intermediate Hamiltonian Fock-space coupled-cluster method on linear triatomic molecules: The electronic spectra of $Np O_{2}^{+}$ ⁠, $Np O_{2}^{2 +}$ ⁠, and $Pu O_{2}^{2 +}$

Ivan Infante; André Severo Pereira Gomes; Lucas Visscher

J. Chem. Phys. 125, 074301 (2006) https://doi.org/10.1063/1.2244564

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Low-energy electron scattering by deoxyribose and related molecules

Carl Winstead; Vincent McKoy

J. Chem. Phys. 125, 074302 (2006) https://doi.org/10.1063/1.2263824

Abstract

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Structural and electronic properties of ${Si}_{n}$ ⁠, ${Si}_{n}^{-}$ ⁠, and $P {Si}_{n - 1}$ clusters $(2 ⩽ n ⩽ 13)$ ⁠: Theoretical investigation based on ab initio molecular orbital theory

Sandeep Nigam; Chiranjib Majumder; S. K. Kulshreshtha

J. Chem. Phys. 125, 074303 (2006) https://doi.org/10.1063/1.2244569

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Scaling and the Smoluchowski equations

J. Goodisman; J. Chaiken

J. Chem. Phys. 125, 074304 (2006) https://doi.org/10.1063/1.2218836

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Application of scaling and kinetic equations to helium cluster size distributions: Homogeneous nucleation of a nearly ideal gas

J. Chaiken; J. Goodisman; Oleg Kornilov; J. Peter Toennies

J. Chem. Phys. 125, 074305 (2006) https://doi.org/10.1063/1.2218837

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Potential energy surface intersections in the $C ({}^{1}D) H_{2}$ reactive system

Xiaojun Liu; Wensheng Bian; Xian Zhao; Xutang Tao

J. Chem. Phys. 125, 074306 (2006) https://doi.org/10.1063/1.2263769

Abstract

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Self-diffusion of supercritical water in extremely low-density region

Ken Yoshida; Nobuyuki Matubayasi; Masaru Nakahara

J. Chem. Phys. 125, 074307 (2006) https://doi.org/10.1063/1.2333511

Abstract

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Cooperative effects, strengths of hydrogen bonds, and intermolecular interactions in circular cis, trans-cyclotriazane clusters $(n = 3 - 8)$

Hua-Jie Song; He-Ming Xiao; Hai-Shan Dong

J. Chem. Phys. 125, 074308 (2006) https://doi.org/10.1063/1.2336209

Abstract

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Microhydration shell structure in ${Cl}_{2}^{∙ -} ∙ n H_{2} O$ clusters: A theoretical study

A. K. Pathak; T. Mukherjee; D. K. Maity

J. Chem. Phys. 125, 074309 (2006) https://doi.org/10.1063/1.2336774

Abstract

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Infrared overtone spectroscopy and vibrational analysis of a Fermi resonance in nitric acid: Experiment and theory

Ian M. Konen; Eunice X. J. Li; Marsha I. Lester; Juana Vázquez; John F. Stanton

J. Chem. Phys. 125, 074310 (2006) https://doi.org/10.1063/1.2234772

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Photoabsorption spectra of ${Ti}_{8} C_{12}$ metallocarbohedrynes: Theoretical spectroscopy within time-dependent density functional theory

J. I. Martinez; A. Castro; A. Rubio; J. A. Alonso

J. Chem. Phys. 125, 074311 (2006) https://doi.org/10.1063/1.2263732

Abstract

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Femtosecond pump/probe photoelectron spectroscopy of isolated $C_{60}$ negative ions

Oli T. Ehrler; Ji Ping Yang; Christof Hättig; Andreas-N. Unterreiner; Horst Hippler; Manfred M. Kappes

J. Chem. Phys. 125, 074312 (2006) https://doi.org/10.1063/1.2244557

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

HXeCCH in Ar and Kr matrices

Hanna Tanskanen; Leonid Khriachtchev; Jan Lundell; Markku Räsänen

J. Chem. Phys. 125, 074501 (2006) https://doi.org/10.1063/1.2221308

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Hydration of alcohol clusters in 1-propanol-water mixture studied by quasielastic neutron scattering and an interpretation of anomalous excess partial molar volume

M. Misawa; Y. Inamura; D. Hosaka; O. Yamamuro

J. Chem. Phys. 125, 074502 (2006) https://doi.org/10.1063/1.2241149

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Effect of three-body interactions on the vapor-liquid phase equilibria of binary fluid mixtures

Liping Wang; Richard J. Sadus

J. Chem. Phys. 125, 074503 (2006) https://doi.org/10.1063/1.2275309

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Mode-selective O–H stretching relaxation in a hydrogen bond studied by ultrafast vibrational spectroscopy

Valeri Kozich; Jens Dreyer; Satoshi Ashihara; Wolfgang Werncke; Thomas Elsaesser

J. Chem. Phys. 125, 074504 (2006) https://doi.org/10.1063/1.2219111

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Fragility and thermodynamics in nonpolymeric glass-forming liquids

Li-Min Wang; C. Austen Angell; Ranko Richert

J. Chem. Phys. 125, 074505 (2006) https://doi.org/10.1063/1.2244551

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Fourier transform infrared isotopic study of linear $Cr C_{3}$ ⁠: Identification of the $ν_{1} (σ)$ mode

S. A. Bates; C. M. L. Rittby; W. R. M. Graham

J. Chem. Phys. 125, 074506 (2006) https://doi.org/10.1063/1.2234482

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How “sticky” are short-range square-well fluids?

Alexandr Malijevský; Santos B. Yuste; Andrés Santos

J. Chem. Phys. 125, 074507 (2006) https://doi.org/10.1063/1.2244549

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Spectral characterization of hydrogen bond network dynamics in water

Anirban Mudi; Charusita Chakravarty; Edoardo Milotti

J. Chem. Phys. 125, 074508 (2006) https://doi.org/10.1063/1.2221684

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Thermodynamic properties of van der Waals fluids from Monte Carlo simulations and perturbative Monte Carlo theory

A. Díez; J. Largo; J. R. Solana

J. Chem. Phys. 125, 074509 (2006) https://doi.org/10.1063/1.2217944

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A potential model for methane in water describing correctly the solubility of the gas and the properties of the methane hydrate

H. Docherty; A. Galindo; C. Vega; E. Sanz

J. Chem. Phys. 125, 074510 (2006) https://doi.org/10.1063/1.2335450

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The $5 f^{2} \to 5 f^{1} 6 d^{1}$ absorption spectrum of ${Cs}_{2} Ge F_{6} : U^{4 +}$ crystals: A quantum chemical and experimental study

Belén Ordejón; Miroslaw Karbowiak; Luis Seijo; Zoila Barandiarán

J. Chem. Phys. 125, 074511 (2006) https://doi.org/10.1063/1.2336427

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Calculating fifth-order Raman signals for various molecular liquids by equilibrium and nonequilibrium hybrid molecular dynamics simulation algorithms

Taisuke Hasegawa; Yoshitaka Tanimura

J. Chem. Phys. 125, 074512 (2006) https://doi.org/10.1063/1.2217947

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Vibrational spectrum of cyclic $Ti C_{3}$ in solid Ar

R. E. Kinzer, Jr.; C. M. L. Rittby; W. R. M. Graham

J. Chem. Phys. 125, 074513 (2006) https://doi.org/10.1063/1.2236119

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Surfaces, Interfaces, and Materials

Detection of protein conformational change by optical second-harmonic generation

Joshua S. Salafsky

J. Chem. Phys. 125, 074701 (2006) https://doi.org/10.1063/1.2218846

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Ab initio study of the electronic structure of the crystalline high-mobility organic semiconductor 1,4-diiodobenzene

Brett Ellman

J. Chem. Phys. 125, 074702 (2006) https://doi.org/10.1063/1.2335440

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Model reaction studies on vanadium oxide nanostructures on Pd(111)

M. Kratzer; S. Surnev; F. P. Netzer; A. Winkler

J. Chem. Phys. 125, 074703 (2006) https://doi.org/10.1063/1.2336770

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Solute-solvent contact by intermolecular cross relaxation. I. The nature of the water-hydrophobic interface

Lars Nordstierna; Pavel V. Yushmanov; István Furó

J. Chem. Phys. 125, 074704 (2006) https://doi.org/10.1063/1.2336199

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Molecular beam measurements and Monte Carlo simulations of the kinetics of $N_{2} O$ decomposition on Rh(111) single-crystal surfaces

Rodolfo Omar Uñac; Victor Bustos; Jarod Wilson; Giorgio Zgrablich; Francisco Zaera

J. Chem. Phys. 125, 074705 (2006) https://doi.org/10.1063/1.2335845

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Equilibrium and dynamics of Langmuir monolayers when the interface is a selective solvent: Polystyrene-b-poly(⁠ $t$ -butyl acrylate) block copolymers

Hani M. Hilles; Michele Sferrazza; Francisco Monroy; Francisco Ortega; Ramón G. Rubio

J. Chem. Phys. 125, 074706 (2006) https://doi.org/10.1063/1.2238868

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Influence of surface chemical heterogeneities on adsorption/desorption hysteresis and coexistence diagram of metastable states within cylindrical pores

Joël Puibasset

J. Chem. Phys. 125, 074707 (2006) https://doi.org/10.1063/1.2229193

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Stability and phase separation in mixed self-assembled monolayers

S. N. Yaliraki; Gabriel Longo; Ella Gale; I. Szleifer; Mark A. Ratner

J. Chem. Phys. 125, 074708 (2006) https://doi.org/10.1063/1.2336198

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Theoretical studies of molecular scale near-field electron dynamics

Roi Baer; Daniel Neuhauser

J. Chem. Phys. 125, 074709 (2006) https://doi.org/10.1063/1.2335841

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Optical absorption and luminescence energies of $F$ centers in CaO from ab initio embedded cluster calculations

Javier Carrasco; Carmen Sousa; Francesc Illas; Peter V. Sushko; Alexander L. Shluger

J. Chem. Phys. 125, 074710 (2006) https://doi.org/10.1063/1.2337292

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Bulk and surface oxygen vacancy formation and diffusion in single crystals, ultrathin films, and metal grown oxide structures

J. Carrasco; N. Lopez; F. Illas; H.-J. Freund

J. Chem. Phys. 125, 074711 (2006) https://doi.org/10.1063/1.2335842

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Molecular dynamics simulations of self-organized polyicosahedral Si nanowire

Kengo Nishio; Tetsuya Morishita; Wataru Shinoda; Masuhiro Mikami

J. Chem. Phys. 125, 074712 (2006) https://doi.org/10.1063/1.2337291

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Many-body effects of dispersion interaction

A. G. Donchev

J. Chem. Phys. 125, 074713 (2006) https://doi.org/10.1063/1.2337283

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Cross sections for electron trapping by DNA and its component subunits I: Condensed tetrahydrofuran deposited on Kr

Yeun Soo Park; Hyuck Cho; Luc Parenteau; Andrew D. Bass; Léon Sanche

J. Chem. Phys. 125, 074714 (2006) https://doi.org/10.1063/1.2229201

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Activation energy for hydrogen abstraction from methane over Li-doped MgO: A density functional theory study

Nico Zobel; Frank Behrendt

J. Chem. Phys. 125, 074715 (2006) https://doi.org/10.1063/1.2227387

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Direct imaging of repulsive and attractive colloidal glasses

Laura J. Kaufman; David A. Weitz

J. Chem. Phys. 125, 074716 (2006) https://doi.org/10.1063/1.2227386

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Polymers, Biopolymers, and Complex Systems

Cation and anion transport through hydrophilic pores in lipid bilayers

Senthil K. Kandasamy; Ronald G. Larson

J. Chem. Phys. 125, 074901 (2006) https://doi.org/10.1063/1.2217737

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Intramolecular and intermolecular energy transfers in donor-acceptor linear porphyrin arrays

Hanju Rhee; Taiha Joo; Naoki Aratani; Atsuhiro Osuka; Sung Cho; Dongho Kim

J. Chem. Phys. 125, 074902 (2006) https://doi.org/10.1063/1.2333509

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Fluid-crystal coexistence for proteins and inorganic nanocolloids: Dependence on ionic strength

Peter Prinsen; Theo Odijk

J. Chem. Phys. 125, 074903 (2006) https://doi.org/10.1063/1.2336423

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On the formation of rings-on-a-string conformations in a single polyelectrolyte chain: A possible scenario

Takahiro Sakaue; Kenichi Yoshikawa

J. Chem. Phys. 125, 074904 (2006) https://doi.org/10.1063/1.2244555

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Low-energy states of a semiflexible polymer chain with attraction and the whip-toroid transitions

Y. Ishimoto; N. Kikuchi

J. Chem. Phys. 125, 074905 (2006) https://doi.org/10.1063/1.2335455

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A Brownian dynamics-finite element method for simulating DNA electrophoresis in nonhomogeneous electric fields

Ju Min Kim; Patrick S. Doyle

J. Chem. Phys. 125, 074906 (2006) https://doi.org/10.1063/1.2222374

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Ordering transition and demixing of a binary mixture of thick and thin rodlike molecules in the presence of an external field

Szabolcs Dobra; István Szalai; Szabolcs Varga

J. Chem. Phys. 125, 074907 (2006) https://doi.org/10.1063/1.2244554

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LETTERS TO THE EDITOR

Notes

Photoelectron spectroscopy of large ${(water)}_{n}^{-}$ $(n = 50 - 200)$ clusters at $4.7 eV$

Aster Kammrath; Jan R. R. Verlet; Graham B. Griffin; Daniel M. Neumark

J. Chem. Phys. 125, 076101 (2006) https://doi.org/10.1063/1.2217745

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Relationship between thermodynamics and dynamics of supercooled liquids

Jeetain Mittal; Jeffrey R. Errington; Thomas M. Truskett

J. Chem. Phys. 125, 076102 (2006) https://doi.org/10.1063/1.2336197

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Comments

Comment on “Dynamics of water in a molecular sieve by quasielastic neutron scattering” [J. Chem. Phys. 122, 084505 (2005)]

A. Dyer

J. Chem. Phys. 125, 077101 (2006) https://doi.org/10.1063/1.2271989

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Reply to “Comment on ‘Dynamics of water in a molecular sieve by quasielastic neutron scattering’ ” [J. Chem. Phys. 125, 077101 (2006)]

J. Swenson; H. Jansson; W. S. Howells; S. Longeville

J. Chem. Phys. 125, 077102 (2006) https://doi.org/10.1063/1.2272835

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Errata

Retraction: “Theoretical investigation of the dissociation dynamics of vibrationally excited vinyl bromide on an ab initio potential-energy surface obtained using modified novelty sampling and feed-forward neural networks” [J. Chem. Phys. 124, 054321 (2006)]

D. I. Doughan; L. M. Raff; M. G. Rockley; M. Hagan; Paras M. Agrawal; R. Komanduri

J. Chem. Phys. 125, 079901 (2006) https://doi.org/10.1063/1.2264051

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Publisher’s Note: “Continuation calculations of boron- (aluminum-, titanium-, and nickel-) doped ${La}_{13}$ clusters” [J. Chem. Phys. 123, 154313 (2005)]

Dong-Bo Zhang; Jiang Shen; Nan-Xian Chen

J. Chem. Phys. 125, 079902 (2006) https://doi.org/10.1063/1.2229191

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Publisher’s Note: “Permanent electric dipole moments of four tryptamine conformers in the gas phase: A new diagnostic of structure and dynamics” [J. Chem. Phys. 124, 054317 (2006)]

Tri V. Nguyen; David W. Pratt

J. Chem. Phys. 125, 079903 (2006) https://doi.org/10.1063/1.2219450

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Erratum: “Quenching of rotationally excited $CO$ by collisions with $H_{2}$ ” [J. Chem. Phys. 124, 104304 (2006)]

Benhui Yang; P. C. Stancil; N. Balakrishnan; R. C. Forrey

J. Chem. Phys. 125, 079904 (2006) https://doi.org/10.1063/1.2220569

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Erratum: “Why hyperpolarizabilities fall short of the fundamental quantum limit” [J. Chem. Phys. 121, 7932 (2004)]

Kakoli Tripathy; Javier Pérez-Moreno; Mark G. Kuzyk; Benjamin J. Coe; Koen Clays; Anne Myers Kelley

J. Chem. Phys. 125, 079905 (2006) https://doi.org/10.1063/1.2335448

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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

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