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Theoretical Methods and Algorithms

Adaptively biased molecular dynamics for free energy calculations

Volodymyr Babin; Christopher Roland; Celeste Sagui

J. Chem. Phys. 128, 134101 (2008) https://doi.org/10.1063/1.2844595

Abstract

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Correlation holes for the helium dimer

M. Piris; X. Lopez; J. M. Ugalde

J. Chem. Phys. 128, 134102 (2008) https://doi.org/10.1063/1.2883959

Abstract

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Two-surface Monte Carlo with basin hopping: Quantum mechanical trajectory and multiple stationary points of water cluster

Pradipta Bandyopadhyay

J. Chem. Phys. 128, 134103 (2008) https://doi.org/10.1063/1.2899020

Abstract

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Linear-scaling fixed-node diffusion quantum Monte Carlo: Accounting for the nodal information in a density matrix-based scheme

Jörg Kussmann; Christian Ochsenfeld

J. Chem. Phys. 128, 134104 (2008) https://doi.org/10.1063/1.2884920

Abstract

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Auxiliary density perturbation theory

Roberto Flores-Moreno; Andreas M. Köster

J. Chem. Phys. 128, 134105 (2008) https://doi.org/10.1063/1.2842103

Abstract

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Optimization methods for finding minimum energy paths

Daniel Sheppard; Rye Terrell; Graeme Henkelman

J. Chem. Phys. 128, 134106 (2008) https://doi.org/10.1063/1.2841941

Abstract

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Dissipation of classical energy in nonlinear quantum systems

Andrey Pereverzev; Yuriy V. Pereverzev; Oleg V. Prezhdo

J. Chem. Phys. 128, 134107 (2008) https://doi.org/10.1063/1.2844597

Abstract

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Projected gradient algorithms for Hartree-Fock and density matrix functional theory calculations

Eric Cancès; Katarzyna Pernal

J. Chem. Phys. 128, 134108 (2008) https://doi.org/10.1063/1.2888550

Abstract

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Boltzmann bias grand canonical Monte Carlo

G. Garberoglio

J. Chem. Phys. 128, 134109 (2008) https://doi.org/10.1063/1.2883683

Abstract

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Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

Marko Schreiber; Mario R. Silva-Junior; Stephan P. A. Sauer; Walter Thiel

J. Chem. Phys. 128, 134110 (2008) https://doi.org/10.1063/1.2889385

Abstract

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Self-adaptive enhanced sampling in the energy and trajectory spaces: Accelerated thermodynamics and kinetic calculations

Yi Qin Gao

J. Chem. Phys. 128, 134111 (2008) https://doi.org/10.1063/1.2901037

Abstract

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

State-selected imaging of HCCO radical photodissociation dynamics

Cunshun Huang; Armando D. Estillore; Arthur G. Suits

J. Chem. Phys. 128, 134301 (2008) https://doi.org/10.1063/1.2831788

Abstract

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Transport of $O^{+}$ through argon gas

Daniel M. Danailov; Larry A. Viehland; Rainer Johnsen; Timothy G. Wright; Alan S. Dickinson

J. Chem. Phys. 128, 134302 (2008) https://doi.org/10.1063/1.2898523

Abstract

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Steering dissociation of ${Br}_{2}$ molecules with two femtosecond pulses via wave packet interference

Yong-Chang Han; Kai-Jun Yuan; Wen-Hui Hu; Tian-Min Yan; Shu-Lin Cong

J. Chem. Phys. 128, 134303 (2008) https://doi.org/10.1063/1.2844792

Abstract

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Including anharmonicity in the calculation of rate constants. II. The $O H + H_{2} \to H_{2} O + H$ reaction

Alan D. Isaacson

J. Chem. Phys. 128, 134304 (2008) https://doi.org/10.1063/1.2834934

Abstract

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Properties and long range interactions of the calcium atom

J. Mitroy; J.-Y. Zhang

J. Chem. Phys. 128, 134305 (2008) https://doi.org/10.1063/1.2841470

Abstract

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Electron emission from laser-heated fullerene dianions: Probing the repulsive Coulomb barrier

Bruno Concina; Marco Neumaier; Oliver Hampe; Manfred M. Kappes

J. Chem. Phys. 128, 134306 (2008) https://doi.org/10.1063/1.2842145

Abstract

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Spin-orbit effects in the photoabsorption of $W {Au}_{12}$ and $Mo {Au}_{12}$ ⁠: A relativistic time dependent density functional study

M. Stener; A. Nardelli; G. Fronzoni

J. Chem. Phys. 128, 134307 (2008) https://doi.org/10.1063/1.2884003

Abstract

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Dissociative recombination of $O P {Cl}^{+}$ and $O P {Cl}_{2}^{+}$ ⁠: Pushing the upper mass limit at CRYRING

V. Zhaunerchyk; R. D. Thomas; W. D. Geppert; M. Hamberg; M. Kamińska; E. Vigren; M. Larsson; A. J. Midey; A. A. Viggiano

J. Chem. Phys. 128, 134308 (2008) https://doi.org/10.1063/1.2884924

Abstract

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Photofragmentation of $Si F_{4}$ upon Si $2 p$ and F $1 s$ core excitation: Cation and anion yield spectroscopy

M. N. Piancastelli; W. C. Stolte; R. Guillemin; A. Wolska; D. W. Lindle

J. Chem. Phys. 128, 134309 (2008) https://doi.org/10.1063/1.2851135

Abstract

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Molecular beam resonant two-photon ionization study of caffeine and its hydrated clusters

Doory Kim; Hyung Min Kim; Key Young Yang; Seong Keun Kim; Nam Joon Kim

J. Chem. Phys. 128, 134310 (2008) https://doi.org/10.1063/1.2844806

Abstract

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Product state resolved excitation spectroscopy of He–, Ne–, and $Ar - {Br}_{2}$ linear isomers: Experiment and theory

Jordan M. Pio; Wytze E. van der Veer; Craig R. Bieler; Kenneth C. Janda

J. Chem. Phys. 128, 134311 (2008) https://doi.org/10.1063/1.2885047

Abstract

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The homogeneous nucleation of 1-pentanol in a laminar flow diffusion chamber: The effect of pressure and kind of carrier gas

D. Brus; A.-P. Hyvärinen; J. Wedekind; Y. Viisanen; M. Kulmala; V. Ždímal; J. Smolík; H. Lihavainen

J. Chem. Phys. 128, 134312 (2008) https://doi.org/10.1063/1.2901049

Abstract

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Interactions of the $3 p π_{u} c {}^{1}Π_{u} (v = 2)$ Rydberg-complex member in isotopic $N_{2}$

M. O. Vieitez; T. I. Ivanov; C. A. de Lange; W. Ubachs; A. N. Heays; B. R. Lewis; G. Stark

J. Chem. Phys. 128, 134313 (2008) https://doi.org/10.1063/1.2883955

Abstract

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

On the computation and contribution of conductivity in molecular ionic liquids

C. Schröder; M. Haberler; O. Steinhauser

J. Chem. Phys. 128, 134501 (2008) https://doi.org/10.1063/1.2868752

Abstract

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Solid-state NMR covariance of homonuclear correlation spectra

Bingwen Hu; Jean-Paul Amoureux; Julien Trebosc; Michael Deschamps; Gregory Tricot

J. Chem. Phys. 128, 134502 (2008) https://doi.org/10.1063/1.2884341

Abstract

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Monte Carlo simulations of fluids whose particles interact with a logarithmic potential

D. M. Heyes; G. Rickayzen; J. G. Powles

J. Chem. Phys. 128, 134503 (2008) https://doi.org/10.1063/1.2884691

Abstract

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Ordering layers of $[bmim] [P F_{6}]$ ionic liquid on graphite surfaces: Molecular dynamics simulation

Sha Maolin; Zhang Fuchun; Wu Guozhong; Fang Haiping; Wang Chunlei; Chen Shimou; Zhang Yi; Hu Jun

J. Chem. Phys. 128, 134504 (2008) https://doi.org/10.1063/1.2898497

Abstract

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Treatment of charged solutes in three-dimensional integral equation theory

Thomas Kloss; Stefan M. Kast

J. Chem. Phys. 128, 134505 (2008) https://doi.org/10.1063/1.2841967

Abstract

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Nitrile and thiocyanate IR probes: Quantum chemistry calculation studies and multivariate least-square fitting analysis

Jun-Ho Choi; Kwang-Im Oh; Hochan Lee; Chewook Lee; Minhaeng Cho

J. Chem. Phys. 128, 134506 (2008) https://doi.org/10.1063/1.2844787

Abstract

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Depletion potential in the infinite dilution limit

Santos Bravo Yuste; Andrés Santos; Mariano López de Haro

J. Chem. Phys. 128, 134507 (2008) https://doi.org/10.1063/1.2841172

Abstract

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On the corresponding states law of the Yukawa fluid

Pedro Orea; Yurko Duda

J. Chem. Phys. 128, 134508 (2008) https://doi.org/10.1063/1.2883694

Abstract

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Evolution of the vibrational spectrum of ammonia from single molecule to bulk

Mikhail N. Slipchenko; Boris G. Sartakov; Andrey F. Vilesov

J. Chem. Phys. 128, 134509 (2008) https://doi.org/10.1063/1.2884927

Abstract

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Effect of polydispersity on the relative stability of hard-sphere crystals

Mingcheng Yang; Hongru Ma

J. Chem. Phys. 128, 134510 (2008) https://doi.org/10.1063/1.2884195

Abstract

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Anionic microsolvation in helium droplets: $O H^{-} {(He)}_{N}$ structures from classical and quantum calculations

E. Coccia; F. Marinetti; E. Bodo; F. A. Gianturco

J. Chem. Phys. 128, 134511 (2008) https://doi.org/10.1063/1.2842082

Abstract

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Vibrational dynamics of amorphous beryllium hydride and lithium beryllium hydrides

Sujatha Sampath; Alexander I. Kolesnikov; Kristina M. Lantzky; Jeffery L. Yarger

J. Chem. Phys. 128, 134512 (2008) https://doi.org/10.1063/1.2842079

Abstract

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The vanishing limit of the square-well fluid: The adhesive hard-sphere model as a reference system

J. Largo; M. A. Miller; F. Sciortino

J. Chem. Phys. 128, 134513 (2008) https://doi.org/10.1063/1.2883696

Abstract

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Characterization of mono- and divacancy in fcc and hcp hard-sphere crystals

Sang Kyu Kwak; Yenni Cahyana; Jayant K. Singh

J. Chem. Phys. 128, 134514 (2008) https://doi.org/10.1063/1.2889924

Abstract

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Lone pair versus bonding pair electrons: The mechanism of electronic polarization of water in the presence of positive ions

Christian Krekeler; Luigi Delle Site

J. Chem. Phys. 128, 134515 (2008) https://doi.org/10.1063/1.2873768

Abstract

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Use of the cage formation probability for obtaining approximate phase diagrams

Atahualpa S. Kraemer; Gerardo G. Naumis

J. Chem. Phys. 128, 134516 (2008) https://doi.org/10.1063/1.2899732

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Structural motifs, mixing, and segregation effects in 38-atom binary clusters

Lauro Oliver Paz-Borbón; Roy L. Johnston; Giovanni Barcaro; Alessandro Fortunelli

J. Chem. Phys. 128, 134517 (2008) https://doi.org/10.1063/1.2897435

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Surfaces, Interfaces, and Materials

Ice nucleation on hydrophilic silicon

Eli Ochshorn; Will Cantrell

J. Chem. Phys. 128, 134701 (2008) https://doi.org/10.1063/1.2884351

Abstract

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Analytical solution for restricted diffusion in circular and spherical layers under inhomogeneous magnetic fields

Denis S. Grebenkov

J. Chem. Phys. 128, 134702 (2008) https://doi.org/10.1063/1.2841367

Abstract

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Effects of size constraint on water filling process in nanotube

Lingyi Meng; Qikai Li; Zhigang Shuai

J. Chem. Phys. 128, 134703 (2008) https://doi.org/10.1063/1.2883655

Abstract

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Diffusion at the liquid-vapor interface

Daniel Duque; Pedro Tarazona; Enrique Chacón

J. Chem. Phys. 128, 134704 (2008) https://doi.org/10.1063/1.2841128

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Kinetic study of the “surface explosion” phenomenon in the $N O + C O$ reaction on Pt(100) through dynamic Monte Carlo simulation

S. J. Alas; L. Vicente

J. Chem. Phys. 128, 134705 (2008) https://doi.org/10.1063/1.2885048

Abstract

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Geometric and electronic structure of lanthanide orthophosphate nanoparticles determined with X-rays

E. Suljoti; M. Nagasono; A. Pietzsch; K. Hickmann; D. M. Trots; M. Haase; W. Wurth; A. Föhlisch

J. Chem. Phys. 128, 134706 (2008) https://doi.org/10.1063/1.2876360

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Binding characteristics of pyridine on Ag(110)

Jin Qiang Hou; Hong Seok Kang; Ki Wan Kim; Jae Ryang Hahn

J. Chem. Phys. 128, 134707 (2008) https://doi.org/10.1063/1.2888932

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Self-organized transient facilitated atomic transport in $Pt ∕ Al (111)$

P. Süle

J. Chem. Phys. 128, 134708 (2008) https://doi.org/10.1063/1.2841452

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Hydrogenation of CO on a silica surface: An embedded cluster approach

T. P. M. Goumans; C. Richard A. Catlow; Wendy A. Brown

J. Chem. Phys. 128, 134709 (2008) https://doi.org/10.1063/1.2888933

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Intrinsic property measurement of surfactant-templated mesoporous silica films using time-resolved single-molecule imaging

Raymond Kennard; William J. DeSisto; Thanu Praba Giririjan; Michael D. Mason

J. Chem. Phys. 128, 134710 (2008) https://doi.org/10.1063/1.2868751

Abstract

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Adsorption geometry variation of 1,4-benzenedimethanethiol self-assembled monolayers on Au(111) grown from the vapor phase

L. Pasquali; F. Terzi; R. Seeber; B. P. Doyle; S. Nannarone

J. Chem. Phys. 128, 134711 (2008) https://doi.org/10.1063/1.2876118

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Interaction of methanol with amorphous solid water

S. Bahr; C. Toubin; V. Kempter

J. Chem. Phys. 128, 134712 (2008) https://doi.org/10.1063/1.2901970

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Symmetry breaking in binary mixtures in closed nanoslits

Gersh O. Berim; Eli Ruckenstein

J. Chem. Phys. 128, 134713 (2008) https://doi.org/10.1063/1.2904880

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Polymers and Complex Systems

Screening of hydrodynamic interactions in Brownian rod suspensions

Victor Pryamitsyn; Venkat Ganesan

J. Chem. Phys. 128, 134901 (2008) https://doi.org/10.1063/1.2842075

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Dye reorientation as a probe of stress-induced mobility in polymer glasses

Hau-Nan Lee; Keewook Paeng; Stephen F. Swallen; M. D. Ediger

J. Chem. Phys. 128, 134902 (2008) https://doi.org/10.1063/1.2868774

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Model study for large deformation of physical polymeric gels

Shinnosuke Kawai; Yoko Nitta; Katsuyoshi Nishinari

J. Chem. Phys. 128, 134903 (2008) https://doi.org/10.1063/1.2894845

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Role of defects in the nonmonotonic behavior of secondary relaxation of polypropylene glycols

K. Grzybowska; A. Grzybowski; M. Paluch

J. Chem. Phys. 128, 134904 (2008) https://doi.org/10.1063/1.2901045

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A conductivity study and calorimetric analysis of dried poly(sodium 4-styrene sulfonate)/poly(diallyldimethylammonium chloride) polyelectrolyte complexes

Árpád W. Imre; Monika Schönhoff; Cornelia Cramer

J. Chem. Phys. 128, 134905 (2008) https://doi.org/10.1063/1.2901048

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Effect of interaction shape on the condensed toroid of the semiflexible chain

Y. Ishimoto; N. Kikuchi

J. Chem. Phys. 128, 134906 (2008) https://doi.org/10.1063/1.2899654

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Renormalized charge in a two-dimensional model of colloidal suspension from hypernetted chain approach

Manuel Camargo; Gabriel Téllez

J. Chem. Phys. 128, 134907 (2008) https://doi.org/10.1063/1.2844598

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Biological Molecules, Biopolymers, and Biological Systems

The initial single yeast cell adhesion on glass via optical trapping and Derjaguin–Landau–Verwey–Overbeek predictions

Mickaël Castelain; Frédéric Pignon; Jean-Michel Piau; Albert Magnin

J. Chem. Phys. 128, 135101 (2008) https://doi.org/10.1063/1.2842078

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Ultrafast exciton transfers in DNA and its nonlinear optical spectroscopy

Kim Hyeon-Deuk; Yoshitaka Tanimura; Minhaeng Cho

J. Chem. Phys. 128, 135102 (2008) https://doi.org/10.1063/1.2894843

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Gel-like behavior in aggrecan assemblies

Ferenc Horkay; Peter J. Basser; Anne-Marie Hecht; Erik Geissler

J. Chem. Phys. 128, 135103 (2008) https://doi.org/10.1063/1.2884350

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The influence of ion binding and ion specific potentials on the double layer pressure between charged bilayers at low salt concentrations

M. Bostrom; E. R. A. Lima; F. W. Tavares; B. W. Ninham

J. Chem. Phys. 128, 135104 (2008) https://doi.org/10.1063/1.2873307

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LETTERS TO THE EDITOR

Notes

An entropy-based approach to the freezing of the generalized exponential model

Franz Saija

J. Chem. Phys. 128, 136101 (2008) https://doi.org/10.1063/1.2901040

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Efficient algorithms for rigid body integration using optimized splitting methods and exact free rotational motion

Ramses van Zon; Igor P. Omelyan; Jeremy Schofield

J. Chem. Phys. 128, 136102 (2008) https://doi.org/10.1063/1.2889937

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Errata

Publisher’s Note: “The $C 1 s$ and $N 1 s$ near edge x-ray absorption fine structure spectra of five azabenzenes in the gas phase” [J. Chem. Phys. 128, 044316 (2008)]

G. Vall-llosera; B. Gao; A. Kivimäki; M. Coreno; J. Álvarez Ruiz; M. de Simone; H. Ågren; E. Rachlew

J. Chem. Phys. 128, 139901 (2008) https://doi.org/10.1063/1.2898871

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Erratum: “Homogeneous nucleation of $n$ -pentanol in a laminar flow diffusion chamber” [J. Chem. Phys. 114, 10031 (2001)]

Heikki Lihavainen; Yrjö Viisanen; Markku Kulmala

J. Chem. Phys. 128, 139902 (2008) https://doi.org/10.1063/1.2890970

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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 and Complex Systems

Biological Molecules, Biopolymers, and Biological Systems

LETTERS TO THE EDITOR

Notes

Errata

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