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A converse approach to the calculation of NMR shielding tensors

T. Thonhauser; D. Ceresoli; Arash A. Mostofi; Nicola Marzari; R. Resta; David Vanderbilt

J. Chem. Phys. 131, 101101 (2009) https://doi.org/10.1063/1.3216028

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Antifreeze protein NMR sensor to detect water molecular reorientation in the surface of ice

Yougang Mao; Wei Lin; Yong Ba

J. Chem. Phys. 131, 101102 (2009) https://doi.org/10.1063/1.3223181

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ARTICLES

Theoretical Methods and Algorithms

Advanced multiple time scale molecular dynamics

Igor P. Omelyan

J. Chem. Phys. 131, 104101 (2009) https://doi.org/10.1063/1.3212922

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Coarse grained simulations of a small peptide: Effects of finite damping and hydrodynamic interactions

Uwe Winter; Tihamér Geyer

J. Chem. Phys. 131, 104102 (2009) https://doi.org/10.1063/1.3216573

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Accurate treatment of nonbonded interactions within systematic molecular fragmentation

Matthew A. Addicoat; Michael A. Collins

J. Chem. Phys. 131, 104103 (2009) https://doi.org/10.1063/1.3222639

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A comparison of new methods for generating energy-minimizing configurations of patchy particles

Eric Jankowski; Sharon C. Glotzer

J. Chem. Phys. 131, 104104 (2009) https://doi.org/10.1063/1.3223834

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Comparison study of finite element and basis set methods for finite size scaling

Edwin Antillon; Winton Moy; Qi Wei; Sabre Kais

J. Chem. Phys. 131, 104105 (2009) https://doi.org/10.1063/1.3207909

Abstract

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Quantum Monte Carlo study of Jastrow perturbation theory. I. Wave function optimization

Hongjun Luo; Wolfgang Hackbusch; Heinz-Jürgen Flad

J. Chem. Phys. 131, 104106 (2009) https://doi.org/10.1063/1.3220631

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A spatial averaging approach to rare-event sampling

J. D. Doll; J. E. Gubernatis; Nuria Plattner; Markus Meuwly; P. Dupuis; H. Wang

J. Chem. Phys. 131, 104107 (2009) https://doi.org/10.1063/1.3220629

Abstract

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Atoms in boxes: From confined atoms to electron-atom scattering

Meta van Faassen

J. Chem. Phys. 131, 104108 (2009) https://doi.org/10.1063/1.3223281

Abstract

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Multiple quantum NMR dynamics of spin- $\frac{1}{2}$ carrying molecules of a gas in nanopores

S. I. Doronin; A. V. Fedorova; E. B. Fel’dman; A. I. Zenchuk

J. Chem. Phys. 131, 104109 (2009) https://doi.org/10.1063/1.3231692

Abstract

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Extended ensemble approach for deriving transferable coarse-grained potentials

J. W. Mullinax; W. G. Noid

J. Chem. Phys. 131, 104110 (2009) https://doi.org/10.1063/1.3220627

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

Accurate ab initio quartic force fields for ${NH}_{2}^{-}$ and ${CCH}^{-}$ and rovibrational spectroscopic constants for their isotopologs

Xinchuan Huang; Timothy J. Lee

J. Chem. Phys. 131, 104301 (2009) https://doi.org/10.1063/1.3212560

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Laser control of conical intersections: Quantum model simulations for the averaged loss-gain strategies of fast electronic deactivation in 1,1-difluoroethylene

Jesús González-Vázquez; Leticia González; Ignacio R. Sola; J. Santamaria

J. Chem. Phys. 131, 104302 (2009) https://doi.org/10.1063/1.3223998

Abstract

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Interatomic Coulombic decay and its dynamics in NeAr following $K - L L$ Auger transition in the Ne atom

Ph. V. Demekhin; Y.-C. Chiang; S. D. Stoychev; P. Kolorenč; S. Scheit; A. I. Kuleff; F. Tarantelli; L. S. Cederbaum

J. Chem. Phys. 131, 104303 (2009) https://doi.org/10.1063/1.3211114

Abstract

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Metal coordination converts the tub-shaped cyclo-octatetraene into an aromatic molecule: Electronic states and half-sandwich structures of group III metal-cyclo-octatetraene complexes

Jung Sup Lee; Yuxiu Lei; Sudesh Kumari; Dong-Sheng Yang

J. Chem. Phys. 131, 104304 (2009) https://doi.org/10.1063/1.3224127

Abstract

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Synthesis of interstellar 1,3,5-heptatriynylidyne, $C_{7} H (X {}^{2}Π)$ ⁠, via the neutral-neutral reaction of ground state carbon atom, $C ({}^{3}P)$ ⁠, with triacetylene, ${HC}_{6} H$ $(X {{}^{1}Σ}_{g}^{+})$

B. J. Sun; C. H. Huang; M. F. Tsai; H. L. Sun; L. G. Gao; Y. S. Wang; Y. Y. Yeh; Y. H. Shih; Z. F. Sia; P. H. Chen; R. I. Kaiser; A. H. H. Chang

J. Chem. Phys. 131, 104305 (2009) https://doi.org/10.1063/1.3212625

Abstract

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Geometric bonding effects in the $X {{}^{2}A}_{1}$ ⁠, $A {{}^{2}Σ}_{u}^{+}$ ⁠, and $B {{}^{2}Π}_{g}$ states of ${Li}_{2} F$

Kris W. A. Wright; Daniel E. Rogers; Ian C. Lane

J. Chem. Phys. 131, 104306 (2009) https://doi.org/10.1063/1.3216373

Abstract

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Collisional depolarization of $NO (A)$ by He and Ar studied by quantum beat spectroscopy

M. Brouard; H. Chadwick; Y.-P. Chang; R. Cireasa; C. J. Eyles; A. O. La Via; N. Screen; F. J. Aoiz; J. Kłos

J. Chem. Phys. 131, 104307 (2009) https://doi.org/10.1063/1.3212608

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Photodetachment, photofragmentation, and fragment autodetachment of ${[O_{2 n} {(H_{2} O)}_{m}]}^{-}$ clusters: Core-anion structures and fragment energy partitioning

Daniel J. Goebbert; Andrei Sanov

J. Chem. Phys. 131, 104308 (2009) https://doi.org/10.1063/1.3224135

Abstract

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Radiative lifetimes of NO $A {{}^{2}Σ}^{+} (v^{'} =, 1, 2)$ and the electronic transition moment of the $A {{}^{2}Σ}^{+} - X {}^{2}Π$ system

Thomas B. Settersten; Brian D. Patterson; William H. Humphries, IV

J. Chem. Phys. 131, 104309 (2009) https://doi.org/10.1063/1.3227520

Abstract

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An experimental and theoretical study on vibrational structure in the $\tilde{B} - \tilde{X}$ transition of ${CH}_{2} CHS$

Masakazu Nakajima; Timothy W. Schmidt; Yoshihiro Sumiyoshi; Yasuki Endo

J. Chem. Phys. 131, 104310 (2009) https://doi.org/10.1063/1.3224146

Abstract

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Chemical dynamics of the formation of the ethynylsilylidyne radical $(SiCCH (X {}^{2}Π))$ in the crossed beam reaction of ground state silicon atoms $(Si ({}^{3}P))$ with acetylene $(C_{2} H_{2} (X {}^{1}\sum_{g}^{+}))$

R. I. Kaiser; X. Gu

J. Chem. Phys. 131, 104311 (2009) https://doi.org/10.1063/1.3224150

Abstract

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Infrared spectroscopy of the protonated nitrogen dimer: The complexity of shared proton vibrations

Allen M. Ricks; Gary E. Douberly; Michael A. Duncan

J. Chem. Phys. 131, 104312 (2009) https://doi.org/10.1063/1.3224155

Abstract

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An ab initio study of the ${(H_{2} O)}_{20} H^{+}$ and ${(H_{2} O)}_{21} H^{+}$ water clusters

Tomasz Kuś; Victor F. Lotrich; Ajith Perera; Rodney J. Bartlett

J. Chem. Phys. 131, 104313 (2009) https://doi.org/10.1063/1.3231684

Abstract

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On the structure and dynamics of secondary $n$ -alkyl cations

Allan L. L. East; Tomáš Bučko; Jürgen Hafner

J. Chem. Phys. 131, 104314 (2009) https://doi.org/10.1063/1.3230603

Abstract

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

Analysis of enantiotopic discrimination in the NMR spectra of prochiral solutes in chiral liquid crystals by symmetry factorization of the Saupe ordering matrix

Philippe Lesot; Christie Aroulanda; Zeev Luz

J. Chem. Phys. 131, 104501 (2009) https://doi.org/10.1063/1.3197853

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Evidence for a liquid-solid critical point in a simple monatomic system

Måns Elenius; Mikhail Dzugutov

J. Chem. Phys. 131, 104502 (2009) https://doi.org/10.1063/1.3213616

Abstract

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Test of classical nucleation theory and mean first-passage time formalism on crystallization in the Lennard-Jones liquid

Sarah E. M. Lundrigan; Ivan Saika-Voivod

J. Chem. Phys. 131, 104503 (2009) https://doi.org/10.1063/1.3216867

Abstract

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Structural response of a highly viscous aluminoborosilicate melt to isotropic and anisotropic compressions

Jingshi Wu; Joachim Deubener; Jonathan F. Stebbins; Lenka Grygarova; Harald Behrens; Lothar Wondraczek; Yuanzheng Yue

J. Chem. Phys. 131, 104504 (2009) https://doi.org/10.1063/1.3223282

Abstract

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Study of molecular dynamics of pharmaceutically important protic ionic liquid-verapamil hydrochloride. I. Test of thermodynamic scaling

Z. Wojnarowska; M. Paluch; A. Grzybowski; K. Adrjanowicz; K. Grzybowska; K. Kaminski; P. Wlodarczyk; J. Pionteck

J. Chem. Phys. 131, 104505 (2009) https://doi.org/10.1063/1.3223540

Abstract

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Thermal decomposition of ammonia borane at high pressures

Johanna Nylén; Toyoto Sato; Emmanuel Soignard; Jeffery L. Yarger; Emil Stoyanov; Ulrich Häussermann

J. Chem. Phys. 131, 104506 (2009) https://doi.org/10.1063/1.3230973

Abstract

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Driven simulations of the dynamic heat capacity

Jonathan R. Brown; John D. McCoy; Douglas B. Adolf

J. Chem. Phys. 131, 104507 (2009) https://doi.org/10.1063/1.3231605

Abstract

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Low-temperature fluid-phase behavior of ST2 water

Yang Liu; Athanassios Z. Panagiotopoulos; Pablo G. Debenedetti

J. Chem. Phys. 131, 104508 (2009) https://doi.org/10.1063/1.3229892

Abstract

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Förster transfer outside the weak-excitation limit

Brian A. Camley; Frank L. H. Brown; Everett A. Lipman

J. Chem. Phys. 131, 104509 (2009) https://doi.org/10.1063/1.3230974

Abstract

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Breakdown of the Stokes–Einstein relation in Lennard-Jones glassforming mixtures with different interaction potential

F. Affouard; M. Descamps; L.-C. Valdes; J. Habasaki; P. Bordat; K. L. Ngai

J. Chem. Phys. 131, 104510 (2009) https://doi.org/10.1063/1.3204063

Abstract

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The crystal structures of $δ$ and $δ^{*}$ nitrogen

G. W. Stinton; I. Loa; L. F. Lundegaard; M. I. McMahon

J. Chem. Phys. 131, 104511 (2009) https://doi.org/10.1063/1.3204074

Abstract

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A model for jumping and bubble waves in the Belousov–Zhabotinsky-aerosol OT system

Vladimir K. Vanag; Irving R. Epstein

J. Chem. Phys. 131, 104512 (2009) https://doi.org/10.1063/1.3231488

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Surfaces, Interfaces, and Materials

Stability and morphology of cerium oxide surfaces in an oxidizing environment: A first-principles investigation

Marco Fronzi; Aloysius Soon; Bernard Delley; Enrico Traversa; Catherine Stampfl

J. Chem. Phys. 131, 104701 (2009) https://doi.org/10.1063/1.3191784

Abstract

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Study of phase transition of two-dimensional ferroelectric copolymer P(VDF-TrFE) Langmuir monolayer by Maxwell displacement current and Brewster angle microscopy

Wei Ou-Yang; Martin Weis; Xiangyu Chen; Takaaki Manaka; Mitsumasa Iwamoto

J. Chem. Phys. 131, 104702 (2009) https://doi.org/10.1063/1.3212945

Abstract

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Conductance and $I - V$ characteristics of Au/BPY/Au single molecule junctions

Kazunori Horiguchi; Shu Kurokawa; Akira Sakai

J. Chem. Phys. 131, 104703 (2009) https://doi.org/10.1063/1.3212696

Abstract

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Efficient organometallic spin filter based on Europium-cyclooctatetraene wire

Ke Xu; Jing Huang; Shulai Lei; Haibin Su; Freddy Y. C. Boey; Qunxiang Li; Jinlong Yang

J. Chem. Phys. 131, 104704 (2009) https://doi.org/10.1063/1.3224175

Abstract

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Time-dependent diffusion in tubes with periodic partitions

Yu. A. Makhnovskii; A. M. Berezhkovskii; V. Yu. Zitserman

J. Chem. Phys. 131, 104705 (2009) https://doi.org/10.1063/1.3224954

Abstract

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Casimir chemistry

D. P. Sheehan

J. Chem. Phys. 131, 104706 (2009) https://doi.org/10.1063/1.3224158

Abstract

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Carbonyl mediated attachment to silicon: Acetaldehyde on Si(001)

Daniel R. Belcher; Steven R. Schofield; Oliver Warschkow; Marian W. Radny; Phillip V. Smith

J. Chem. Phys. 131, 104707 (2009) https://doi.org/10.1063/1.3224174

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Polymers and Complex Systems

Theory of polyzwitterion conformations

Rajeev Kumar; Glenn H. Fredrickson

J. Chem. Phys. 131, 104901 (2009) https://doi.org/10.1063/1.3216107

Abstract

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Excited state relaxation in poly(spirobifluorene-co-benzothiadiazole) films

A. Devižis; A. Serbenta; K. Meerholz; D. Hertel; V. Gulbinas

J. Chem. Phys. 131, 104902 (2009) https://doi.org/10.1063/1.3223541

Abstract

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Mesoscopic lattice Boltzmann modeling of soft-glassy systems: Theory and simulations

R. Benzi; M. Sbragaglia; S. Succi; M. Bernaschi; S. Chibbaro

J. Chem. Phys. 131, 104903 (2009) https://doi.org/10.1063/1.3216105

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Preferential positioning of a nanoparticle bound to a polymer: Exact enumeration of a self-avoiding walk chain model

Andy Khoo; Takafumi Iwaki; Chwen-Yang Shew; Kenichi Yoshikawa

J. Chem. Phys. 131, 104904 (2009) https://doi.org/10.1063/1.3216571

Abstract

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Polymer adsorption in finite range surface potentials: Planar and spherical adsorbing surfaces

A. I. Chervanyov; G. Heinrich

J. Chem. Phys. 131, 104905 (2009) https://doi.org/10.1063/1.3216922

Abstract

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Thermodynamically stable, size selective solubilization of carbon nanotubes in aqueous solutions of amphiphilic block copolymers

R. Nagarajan; R. Ashton Bradley; Bindu R. Nair

J. Chem. Phys. 131, 104906 (2009) https://doi.org/10.1063/1.3216569

Abstract

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Time-resolved specular and off-specular neutron reflectivity measurements on deuterated polystyrene and poly(vinyl methyl ether) blend thin films during dewetting process

Hiroki Ogawa; Toshiji Kanaya; Koji Nishida; Go Matsuba; Jaroslaw P. Majewski; Erik Watkins

J. Chem. Phys. 131, 104907 (2009) https://doi.org/10.1063/1.3224125

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Diffusion in the lamellar phase of a rod-sphere mixture

Giorgio Cinacchi; Luca De Gaetani

J. Chem. Phys. 131, 104908 (2009) https://doi.org/10.1063/1.3207951

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Biological Molecules, Biopolymers, and Biological Systems

Electrostatics of capsid-induced viral RNA organization

Christopher Forrey; M. Muthukumar

J. Chem. Phys. 131, 105101 (2009) https://doi.org/10.1063/1.3216550

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Dynamical model of DNA-protein interaction: Effect of protein charge distribution and mechanical properties

Ana-Maria Florescu; Marc Joyeux

J. Chem. Phys. 131, 105102 (2009) https://doi.org/10.1063/1.3216104

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Monte Carlo simulations of complex formation between a mixed fluid vesicle and a charged colloid

Miha Fošnarič; Aleš Iglič; Daniel M. Kroll; Sylvio May

J. Chem. Phys. 131, 105103 (2009) https://doi.org/10.1063/1.3191782

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Packaging-ejection phase transitions of a polymer chain: Theory and Monte Carlo simulation

Akihiko Matsuyama; Masato Yano; Akiyoshi Matsuda

J. Chem. Phys. 131, 105104 (2009) https://doi.org/10.1063/1.3225140

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Time-dependent density functional theory study of cobalt corrinoids: Electronically excited states of coenzyme $B_{12}$

Tadeusz Andruniów; Maria Jaworska; Piotr Lodowski; Marek Z. Zgierski; Renata Dreos; Lucio Randaccio; Pawel M. Kozlowski

J. Chem. Phys. 131, 105105 (2009) https://doi.org/10.1063/1.3190326

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Highly efficient energy excitation transfer in light-harvesting complexes: The fundamental role of noise-assisted transport

F. Caruso; A. W. Chin; A. Datta; S. F. Huelga; M. B. Plenio

J. Chem. Phys. 131, 105106 (2009) https://doi.org/10.1063/1.3223548

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LETTERS TO THE EDITOR

Notes

Stress tensor field near the edge of a slit with dispersion forces

A. I. Rusanov; F. M. Kuni

J. Chem. Phys. 131, 106101 (2009) https://doi.org/10.1063/1.3223158

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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 and Complex Systems

Biological Molecules, Biopolymers, and Biological Systems

LETTERS TO THE EDITOR

Notes

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