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Experimental evidence of dynamic trapping in the scattering of $H_{2}$ from $Pd (110)$

D. Barredo; G. Laurent; C. Díaz; P. Nieto; H. F. Busnengo; A. Salin; D. Farías; F. Martín

J. Chem. Phys. 125, 051101 (2006) https://doi.org/10.1063/1.2229203

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ARTICLES

Theoretical Methods and Algorithms

Optimized effective potential from a correlated wave function: Optimized effective potential-generalized valence bond (OEP-GVB)

Richard P. Muller; Michael P. Desjarlais

J. Chem. Phys. 125, 054101 (2006) https://doi.org/10.1063/1.2216701

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Coordinate transformation methods to calculate state-to-state reaction probabilities with wave packet treatments

Susana Gómez-Carrasco; Octavio Roncero

J. Chem. Phys. 125, 054102 (2006) https://doi.org/10.1063/1.2218337

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A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution

Roberto Improta; Vincenzo Barone; Giovanni Scalmani; Michael J. Frisch

J. Chem. Phys. 125, 054103 (2006) https://doi.org/10.1063/1.2222364

Abstract

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Statistical estimates of electron correlations

W. Győrffy; Thomas M. Henderson; J. C. Greer

J. Chem. Phys. 125, 054104 (2006) https://doi.org/10.1063/1.2236115

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A proof of Jarzynski’s nonequilibrium work theorem for dynamical systems that conserve the canonical distribution

E. Schöll-Paschinger; C. Dellago

J. Chem. Phys. 125, 054105 (2006) https://doi.org/10.1063/1.2227025

Abstract

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Gaussian-type function set without prolapse for the Dirac-Fock-Roothaan equation (II): ${}_{80}{Hg}$ through ${}_{103}{Lr}$

Shigeyoshi Yamamoto; Hiroshi Tatewaki; Yoshihiro Watanabe

J. Chem. Phys. 125, 054106 (2006) https://doi.org/10.1063/1.2222362

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Nonlinear effects in the interaction of time-dependent fields and chiral systems: A computational investigation

Angelika Baranowska; Antonio Rizzo; Branislav Jansík; Sonia Coriani

J. Chem. Phys. 125, 054107 (2006) https://doi.org/10.1063/1.2222349

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Obtaining reaction coordinates by likelihood maximization

Baron Peters; Bernhardt L. Trout

J. Chem. Phys. 125, 054108 (2006) https://doi.org/10.1063/1.2234477

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Hybrid correlation models based on active-space partitioning: Seeking accurate $O (N^{5})$ ab initio methods for bond breaking

Arteum D. Bochevarov; Berhane Temelso; C. David Sherrill

J. Chem. Phys. 125, 054109 (2006) https://doi.org/10.1063/1.2222350

Abstract

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Calculation of zero-field splitting parameters: Comparison of a two-component noncolinear spin-density-functional method and a one-component perturbational approach

Roman Reviakine; Alexei V. Arbuznikov; Jean-Christophe Tremblay; Christian Remenyi; Olga L. Malkina; Vladimir G. Malkin; Martin Kaupp

J. Chem. Phys. 125, 054110 (2006) https://doi.org/10.1063/1.2227382

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

Total dissociative electron attachment cross sections for molecular constituents of DNA

K. Aflatooni; A. M. Scheer; P. D. Burrow

J. Chem. Phys. 125, 054301 (2006) https://doi.org/10.1063/1.2229209

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Combustion-generated nanoparticles produced in a benzene flame: A multiscale approach

Angela Violi; Arun Venkatnathan

J. Chem. Phys. 125, 054302 (2006) https://doi.org/10.1063/1.2234481

Abstract

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High-resolution infrared studies in slit supersonic discharges: $C H_{2}$ stretch excitation of jet-cooled $C H_{2} Cl$ radical

Erin S. Whitney; Thomas Haeber; Michael D. Schuder; Andrew C. Blair; David J. Nesbitt

J. Chem. Phys. 125, 054303 (2006) https://doi.org/10.1063/1.2208612

Abstract

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Jet-cooled infrared spectroscopy in slit supersonic discharges: Symmetric and antisymmetric $C H_{2}$ stretching modes of fluoromethyl $(C H_{2} F)$ radical

Erin S. Whitney; Feng Dong; David J. Nesbitt

J. Chem. Phys. 125, 054304 (2006) https://doi.org/10.1063/1.2208613

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Density functional study of ion hydration for the alkali metal ions $({Li}^{+}, {Na}^{+}, K^{+})$ and the halide ions $(F^{-}, {Br}^{-}, {Cl}^{-})$

Christian Krekeler; Berk Hess; Luigi Delle Site

J. Chem. Phys. 125, 054305 (2006) https://doi.org/10.1063/1.2218338

Abstract

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Site-selected Auger electron spectroscopy of $N_{2} O$

Paola Bolognesi; Marcello Coreno; Lorenzo Avaldi; Loriano Storchi; Francesco Tarantelli

J. Chem. Phys. 125, 054306 (2006) https://doi.org/10.1063/1.2213254

Abstract

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Rotational spectra of 1-chloro-2-fluoroethylene. II. Equilibrium structures of the cis and trans isomer

Cristina Puzzarini; Gabriele Cazzoli; Alberto Gambi; Jürgen Gauss

J. Chem. Phys. 125, 054307 (2006) https://doi.org/10.1063/1.2220041

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Vibrational analyses for CHFClBr and CDFClBr based on high level ab initio calculations

Guntram Rauhut; Vincenzo Barone; Peter Schwerdtfeger

J. Chem. Phys. 125, 054308 (2006) https://doi.org/10.1063/1.2236112

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The microwave spectrum of the 1,1-difluoroprop-2-ynyl radical, $F_{2} \dot{C} - C  C H$

Lu Kang; Stewart E. Novick

J. Chem. Phys. 125, 054309 (2006) https://doi.org/10.1063/1.2215599

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Dissociation of the $O C S^{+}$ ion in low-lying electronic states studied using multiconfiguration second-order perturbation theory

Bo-Zhen Chen; Hai-Bo Chang; Ming-Bao Huang

J. Chem. Phys. 125, 054310 (2006) https://doi.org/10.1063/1.2222357

Abstract

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Inversion vibration of $P H_{3}^{+} (\tilde{X} {}^{2}A_{2}^{″})$ studied by zero kinetic energy photoelectron spectroscopy

Jie Yang; Juan Li; Yusong Hao; Chang Zhou; Yuxiang Mo

J. Chem. Phys. 125, 054311 (2006) https://doi.org/10.1063/1.2229211

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Accurate computational determination of the binding energy of the $S O_{3} ∙ H_{2} O$ complex

Heike Fliegl; Andreas Glöß; Oliver Welz; Matthias Olzmann; Wim Klopper

J. Chem. Phys. 125, 054312 (2006) https://doi.org/10.1063/1.2234372

Abstract

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Rotational spectra of 1-chloro-2-fluoroethylene. I. Main isotopologues and deuterated species of the trans isomer

Gabriele Cazzoli; Cristina Puzzarini; Alberto Gambi; Jürgen Gauss

J. Chem. Phys. 125, 054313 (2006) https://doi.org/10.1063/1.2217372

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

Light-harvesting function through one-by-one electron and hole transfer in a methane-lithium system

Yasunobu Kodama; Kaoru Ohno

J. Chem. Phys. 125, 054501 (2006) https://doi.org/10.1063/1.2227024

Abstract

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On the possible manifestation of harmonic-anharmonic dynamical transition in glassy media in electron paramagnetic resonance of nitroxide spin probes

S. A. Dzuba; E. P. Kirilina; E. S. Salnikov

J. Chem. Phys. 125, 054502 (2006) https://doi.org/10.1063/1.2220571

Abstract

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${}^{17}O$ nuclear quadrupole coupling constants of water bound to a metal ion: A gadolinium(III) case study

Oleg V. Yazyev; Lothar Helm

J. Chem. Phys. 125, 054503 (2006) https://doi.org/10.1063/1.2217950

Abstract

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Melting curve and fluid equation of state of carbon dioxide at high pressure and high temperature

Valentina M. Giordano; Frédéric Datchi; Agnès Dewaele

J. Chem. Phys. 125, 054504 (2006) https://doi.org/10.1063/1.2215609

Abstract

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Debye equation of state for fluid helium-3

Yonghua Huang; Guobang Chen; Vincent Arp

J. Chem. Phys. 125, 054505 (2006) https://doi.org/10.1063/1.2217010

Abstract

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Solvent effects on resonant first hyperpolarizabilities and Raman and hyper-Raman spectra of DANS and a water-soluble analog

Lian C. T. Shoute; Han Young Woo; Doojin Vak; Guillermo C. Bazan; Anne Myers Kelley

J. Chem. Phys. 125, 054506 (2006) https://doi.org/10.1063/1.2227028

Abstract

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The ultrafast structural response of solid parahydrogen: A complementary experimental/simulation investigation

L. Bonacina; P. Larrégaray; F. van Mourik; M. Chergui

J. Chem. Phys. 125, 054507 (2006) https://doi.org/10.1063/1.2217736

Abstract

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Dynamics of lithium ions in bismuthate glasses: Influence of strontium ions

A. Dutta; A. Ghosh

J. Chem. Phys. 125, 054508 (2006) https://doi.org/10.1063/1.2222371

Abstract

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A femtosecond study of photoinduced electron transfer from dimethylaniline to coumarin dyes in a cetyltrimethylammonium bromide micelle

Subhadip Ghosh; Kalyanasis Sahu; Sudip Kumar Mondal; Pratik Sen; Kankan Bhattacharyya

J. Chem. Phys. 125, 054509 (2006) https://doi.org/10.1063/1.2220570

Abstract

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Resonance Raman study of the $A$ -band short-time photodissociation dynamics of 2-iodothiophene

Hai-Lin Zhu; Jian Liu; Xuming Zheng; David Lee Phillips

J. Chem. Phys. 125, 054510 (2006) https://doi.org/10.1063/1.2236118

Abstract

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Towards accurate solvation dynamics of divalent cations in water using the polarizable amoeba force field: From energetics to structure

Jean-Philip Piquemal; Lalith Perera; G. Andrés Cisneros; Pengyu Ren; Lee G. Pedersen; Thomas A. Darden

J. Chem. Phys. 125, 054511 (2006) https://doi.org/10.1063/1.2234774

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Quantum effects in liquid water and ice: Model dependence

Lisandro Hernández de la Peña; Peter G. Kusalik

J. Chem. Phys. 125, 054512 (2006) https://doi.org/10.1063/1.2238861

Abstract

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The role of the ring nitrogen and the amino group in the solvent dependence of the excited-state dynamics of 3-aminoquinoline

Debashis Panda; Anindya Datta

J. Chem. Phys. 125, 054513 (2006) https://doi.org/10.1063/1.2232199

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Thermodynamic study of alkyl-cyclohexanes in liquid, glassy, and crystalline states

Andrea Mandanici; Maria Cutroni; Alessandro Triolo; Virginia Rodriguez-Mora; Miguel A. Ramos

J. Chem. Phys. 125, 054514 (2006) https://doi.org/10.1063/1.2238863

Abstract

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Critical point estimation of the Lennard-Jones pure fluid and binary mixtures

Javier Pérez-Pellitero; Philippe Ungerer; Gerassimos Orkoulas; Allan D. Mackie

J. Chem. Phys. 125, 054515 (2006) https://doi.org/10.1063/1.2227027

Abstract

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Surfaces, Interfaces, and Materials

Coverage dependence and hydroperoxyl-mediated pathway of catalytic water formation on Pt (111) surface

Liang Qi; Jianguo Yu; Ju Li

J. Chem. Phys. 125, 054701 (2006) https://doi.org/10.1063/1.2227388

Abstract

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Water on extended and point defects at MgO surfaces

D. Costa; C. Chizallet; B. Ealet; J. Goniakowski; F. Finocchi

J. Chem. Phys. 125, 054702 (2006) https://doi.org/10.1063/1.2212407

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Oxygen adsorption on gold nanofacets and model clusters

T. Visart de Bocarmé; T.-D. Chau; F. Tielens; J. Andrés; P. Gaspard; R. L. C. Wang; H. J. Kreuzer; N. Kruse

J. Chem. Phys. 125, 054703 (2006) https://doi.org/10.1063/1.2227396

Abstract

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Field-induced CO adsorption and formation of carbonyl waves on gold nanotips

T. Visart de Bocarmé; N. Kruse; P. Gaspard; H. J. Kreuzer

J. Chem. Phys. 125, 054704 (2006) https://doi.org/10.1063/1.2227397

Abstract

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Free energy of the solid $C_{60}$ fullerene orientational order-disorder transition

Jaeeon Chang; Stanley I. Sandler

J. Chem. Phys. 125, 054705 (2006) https://doi.org/10.1063/1.2219753

Abstract

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Vibrational lifetimes of molecular adsorbates on metal surfaces

Vinod Krishna; John C. Tully

J. Chem. Phys. 125, 054706 (2006) https://doi.org/10.1063/1.2227383

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Segmental dynamics in poly(methyl acrylate) on silica: Molecular-mass effects

Burak Metin; Frank D. Blum

J. Chem. Phys. 125, 054707 (2006) https://doi.org/10.1063/1.2219739

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What can be learned about molecular reorientation from single molecule polarization microscopy?

M. F. Gelin; D. S. Kosov

J. Chem. Phys. 125, 054708 (2006) https://doi.org/10.1063/1.2227395

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Chemical diffusion of CO in mixed $C O + O$ adlayers and reaction-front propagation in CO oxidation on Pd(100)

Da-Jiang Liu; J. W. Evans

J. Chem. Phys. 125, 054709 (2006) https://doi.org/10.1063/1.2221690

Abstract

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Self-consistent quantum mechanical model for the description of excitation energy transfers in molecules at interfaces

Carles Curutchet; Roberto Cammi; Benedetta Mennucci; Stefano Corni

J. Chem. Phys. 125, 054710 (2006) https://doi.org/10.1063/1.2227385

Abstract

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Nonlinear instabilities and pathways of rupture in thin liquid bilayers

Dipankar Bandyopadhyay; Ashutosh Sharma

J. Chem. Phys. 125, 054711 (2006) https://doi.org/10.1063/1.2221679

Abstract

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Photoinduced electron transfer and geminate recombination in the group head region of micelles

Ksenija Glusac; Alexei Goun; M. D. Fayer

J. Chem. Phys. 125, 054712 (2006) https://doi.org/10.1063/1.2227392

Abstract

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Resonant electron transfer and luminescent enhancement in a toluene suspension of Si nanocrystals

X. L. Wu; T. Qiu; D. S. Hu; G. S. Huang; R. K. Yuan; G. G. Siu; Paul K. Chu

J. Chem. Phys. 125, 054713 (2006) https://doi.org/10.1063/1.2227384

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Low temperature EPR spectra of the mesoscopic cluster $V_{15}$ ⁠: The role of antisymmetric exchange

Boris Tsukerblat; Alex Tarantul; Achim Müller

J. Chem. Phys. 125, 054714 (2006) https://doi.org/10.1063/1.2227390

Abstract

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Li ion scattering from Au nanoclusters on $Ti O_{2} (110)$

G. F. Liu; Z. Sroubek; P. Karmakar; J. A. Yarmoff

J. Chem. Phys. 125, 054715 (2006) https://doi.org/10.1063/1.2229199

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Electrostatic surface interactions in mixtures of symmetric and asymmetric electrolytes: A Monte Carlo study

Patricia Taboada-Serrano; Sotira Yiacoumi; Costas Tsouris

J. Chem. Phys. 125, 054716 (2006) https://doi.org/10.1063/1.2238869

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The first layer of water on Rh(111): Microscopic structure and desorption kinetics

Atsushi Beniya; Susumu Yamamoto; Kozo Mukai; Yoshiyuki Yamashita; Jun Yoshinobu

J. Chem. Phys. 125, 054717 (2006) https://doi.org/10.1063/1.2227393

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Polymers, Biopolymers, and Complex Systems

Chromophores in phenylenevinylene-based conjugated polymers: Role of conformational kinks and chemical defects

Emmanuelle Hennebicq; Caroline Deleener; Jean-Luc Brédas; Gregory D. Scholes; David Beljonne

J. Chem. Phys. 125, 054901 (2006) https://doi.org/10.1063/1.2221310

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Smoluchowski equation and the colloidal charge reversal

Alexandre Diehl; Yan Levin

J. Chem. Phys. 125, 054902 (2006) https://doi.org/10.1063/1.2222372

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Evaluation of intrinsic compressibility of proteins by molecular dynamics simulation

Kazuki Mori; Yasutaka Seki; Yutaka Yamada; Hiroki Matsumoto; Kunitsugu Soda

J. Chem. Phys. 125, 054903 (2006) https://doi.org/10.1063/1.2219741

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Free-energy landscape of alcohol driven coacervation transition in aqueous gelatin solutions

Amarnath Gupta; Reena; H. B. Bohidar

J. Chem. Phys. 125, 054904 (2006) https://doi.org/10.1063/1.2219745

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Ion and polymer dynamics in polymer electrolytes $PPO - Li Cl O_{4}$ ⁠. I. Insights from NMR line-shape analysis

M. Vogel; T. Torbrügge

J. Chem. Phys. 125, 054905 (2006) https://doi.org/10.1063/1.2217945

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On the analysis of conformational dynamics in polymers with several rotational isomers

Manel Canales; Gemma Sesé

J. Chem. Phys. 125, 054906 (2006) https://doi.org/10.1063/1.2234775

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Thermal conductivity of a polymerizing liquid

K. Venkateshan; G. P. Johari

J. Chem. Phys. 125, 054907 (2006) https://doi.org/10.1063/1.2221687

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Small angle x-ray scattering study of local structure and collapse transition of $(1, 3) - β - D$ -glucan-chitosan gels

Marit Sletmoen; Bjørn T. Stokke; Erik Geissler

J. Chem. Phys. 125, 054908 (2006) https://doi.org/10.1063/1.2234476

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Theoretical analysis of polydispersity in the nematic phase of self-assembled semiflexible chains

Xinjiang Lü; James T. Kindt

J. Chem. Phys. 125, 054909 (2006) https://doi.org/10.1063/1.2234478

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Effective stochastic dynamics on a protein folding energy landscape

Sichun Yang; José N. Onuchic; Herbert Levine

J. Chem. Phys. 125, 054910 (2006) https://doi.org/10.1063/1.2229206

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Generalization of Wilemski-Fixman-Weiss decoupling approximation to the case involving multiple sinks of different sizes, shapes, and reactivities

Jesik Uhm; Jinuk Lee; Changsun Eun; Sangyoub Lee

J. Chem. Phys. 125, 054911 (2006) https://doi.org/10.1063/1.2232226

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LETTERS TO THE EDITOR

Notes

Minimum magnetizability principle

Akhilesh Tanwar; Sourav Pal; Debesh Ranjan Roy; Pratim Kumar Chattaraj

J. Chem. Phys. 125, 056101 (2006) https://doi.org/10.1063/1.2227381

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Comments

Comment on “Coarse-grained interaction potentials for polyaromatic hydrocarbons” [J. Chem. Phys. 124, 054307 (2006)]

Giorgio Cinacchi

J. Chem. Phys. 125, 057101 (2006) https://doi.org/10.1063/1.2234368

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Errata

Erratum: “The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization” [J. Chem Phys. 122, 014109 (2005)]

Eduard Matito; Miquel Duran; Miquel Solà

J. Chem. Phys. 125, 059901 (2006) https://doi.org/10.1063/1.2222352

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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

Errata

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