The Journal of physical chemistry B v.115 n.3 2011

ISSN 1520-6106

Alignment of Dispersions of Plate-Like Colloidal Particles of Ni(OH)₂ Induced by Elongational Flow

S. Junaid S. Qazi, Adrian R. Rennie, Ian Tucker, Jeff Penfold, and Isabelle Grillo

pp 3271–3280

Metal-Enhanced Fluorescence of Conjugated Polyelectrolytes with Self-Assembled Silver Nanoparticle Platforms

Junlong Geng, Jing Liang, Yusong Wang, Gagik G. Gurzadyan, and Bin Liu

pp 3281–3288

Probing End-to-End Cyclization beyond Willemski and Fixman

Shaohua Chen and Jean Duhamel , Mitchell A. Winnik

pp 3289–330

Effect of Saline on Transitions in Poly(ethylene glycol)-Grafted Succinyl-Phosphoethanolamine Monolayers Bearing C₁₆ Aliphatic Chains

Muhammad Naeem Shahid and Valeria Tsoukanova

pp 3303–3314

Electrical Impedance of Spin-Coatable Ion Gel Films

Keun Hyung Lee, Sipei Zhang, Timothy P. Lodge, and C. Daniel Frisbie

pp 3315–3321

Multiresponsive Chiroptical Switch of an Azobenzene-Containing Lipid: Solvent, Temperature, and Photoregulated Supramolecular Chirality

Pengfei Duan, Yuangang Li, Liangchun Li, Jingen Deng, and Minghua Liu

pp 3322–3329

Breakdown of Inverse Morphologies in Charged Diblock Copolymers

Monojoy Goswami, Rajeev Kumar, Bobby G. Sumpter, and Jimmy Mays

pp 3330–3338

Role of the Conformational Freedom of the Skeleton in the Complex Formation Ability of Resorcinarene Derivatives toward a Neutral Phenol Guest

Sndor Kunsgi-Mt, Zsolt Csk, Koichi Iwata, Erzsbet Szsz, and Lszl Kollr

pp 3339–3343

Charged States of 1,3,5-Triazine Molecules as Models for Star-shaped Molecular Architecture: A DFT and Spectroelectrochemcial Study

Vladimir Luke, Peter Rapta, Krzysztof R. Idzik, Rainer Beckert, and Lothar Dunsch

pp 3344–3353

Synthesis and Characterization of Novel Reversible Photoswitchable Fluorescent Polymeric Nanoparticles via One-Step Miniemulsion Polymerization

Jian Chen, Peisheng Zhang, Gang Fang, Pinggui Yi, Xianyong Yu, Xiaofang Li, Fang Zeng, and Shuizhu Wu

pp 3354–3362

Density Functional Calculations, Electronic Structure, and Optical Properties of Molybdenum Bimetallic Nitrides Pt₂Mo₃N and Pd₂Mo₃N

Ali Hussain Reshak, S. Auluck, and I. V. Kityk

pp 3363–3370

Reversible Shape Memory of Nanoscale Deformations in Inherently Conducting Polymers without Reprogramming

Michael J. Higgins, Willo Grosse, Klaudia Wagner, Paul J. Molino, and Gordon G. Wallace

pp 3371–3378

Cyanine-Based J-Aggregates as a Chirality-Sensing Supramolecular System

Tatyana D. Slavnova, Helmut Grner, and Alexander K. Chibisov

pp 3379–3384

Nanomechanical Properties of Advanced Plasma Polymerized Coatings for Mechanical Data Storage

Davide Tranchida, Sascha A. Pihan, Yi Zhang, Holger Schnherr, and Rdiger Berger

pp 3385–3391

Dramatically Enhanced Mechanical Performance of Nylon-6 Magnetic Composites with Nanostructured Hybrid One-Dimensional Carbon Nanotube−Two-Dimensional Clay Nanoplatelet Heterostructures

Chao Zhang, Weng Weei Tjiu, Tianxi Liu, Wai Yi Lui, In Yee Phang, and Wei-De Zhang

pp 3392–3399

Type and Location of Interaction between Hyperbranched Polymers and Liposomes. Relevance to Design of a Potentially Advanced Drug Delivery Nanosystem (aDDnS)

Elena A. Mourelatou, Dima Libster, Ido Nir, Sophia Hatziantoniou, Abraham Aserin, Nissim Garti, and Costas Demetzos

pp 3400–3408

Synthesis and Characterization of Thermally Irreversible Photochromic Cholesteric Liquid Crystals

Krishnamurthy Rameshbabu, Augustine Urbas, and Quan Li

pp 3409–3415

Nature of Allosteric Inhibition in Glutamate Racemase: Discovery and Characterization of a Cryptic Inhibitory Pocket Using Atomistic MD Simulations and pK_a Calculations

Katie L. Whalen, Kenneth B. Tussey, Steven R. Blanke, and M. Ashley Spies

pp 3416–3424

Growth and Interaction of the Tetronic 904 Micelles in Aqueous Alkaline Solutions

R. Ganguly, Y. Kadam, N. Choudhury, V. K. Aswal, and P. Bahadur

pp 3425–3433

Accurate Critical Micelle Concentrations from a Microscopic Surfactant Model

Asfaw Gezae Daful, Vladimir A. Baulin, Josep Bonet Avalos, and Allan D. Mackie

pp 3434–3443

Temperature and Size-Dependence of Membrane Molecular Dynamics in Unilamellar Vesicles by Fast Field-Cycling NMR Relaxometry

Josefina Perlo, Carla J. Meledandri, Esteban Anoardo, and Dermot F. Brougham

pp 3444–3451

Transferable Potentials for Phase Equilibria−Coarse-Grain Description for Linear Alkanes

Katie A. Maerzke and J. Ilja Siepmann

pp 3452–3465

SO₂ Capture by Guanidinium-Based Ionic Liquids: A Theoretical Study

Guangren Yu and Xiaochun Chen

pp 3466–3477

Separation of N₂O and CO₂ Using Room-Temperature Ionic Liquid [bmim][BF₄]

Mark B. Shiflett, Anne Marie S. Niehaus, and A. Yokozeki

pp 3478–3487

Dynamics of the GB3 Loop Regions from MD Simulation: How Much of It Is Real?

Tong Li, Qingqing Jing, and Lishan Yao

pp 3488–3495

Electrical Response of a Medium Containing Dissociable Impurities

G. Barbero and I. Lelidis

pp 3496–3504

Dielectric Dependence of the First Molecular Hyperpolarizability for Electro-Optic Chromophores

Denise H. Bale, Bruce E. Eichinger, Wenkel Liang, Xiaosong Li, Larry R. Dalton, Bruce H. Robinson, and Philip J. Reid

pp 3505–3513

Levitation Effect: Role of Symmetry and Dependence of Diffusivity on the Bond Length of Homonuclear and Heteronuclear Diatomic Species

Manju Sharma and S. Yashonath

pp 3514–3521

Solid−Solid and Solid−Fluid Equilibria of the Most Popular Models of Methanol Obtained by Computer Simulation

D. Gonzalez-Salgado, A. Dopazo-Paz, P. Gomez-Alvarez, J. M. Miguez, and C. Vega

pp 3522–3530

Ab Initio Simulation of Changes in Geometry, Electronic Structure, and Gibbs Free Energy Caused by Dehydration of Hydrotalcites Containing Cl⁻ and CO₃²⁻Counteranions

Deyse G. Costa, Alexandre B. Rocha, Wladmir F. Souza, Sandra Shirley X. Chiaro, and Alexandre A. Leito

pp 3531–3537

Solubility of CO₂ in 1-Butyl-3-methyl-imidazolium-trifluoro Acetate Ionic Liquid Studied by Raman Spectroscopy and DFT Investigations

M. Isabel Cabao, M. Besnard, Y. Danten, and J. A. P. Coutinho

pp 3538–3550

Population Inversion of Binary Lennard-Jones Mixtures in Nanoslit Pores (A Density Functional Theory Study)

Ameneh Taghizadeh and Ezat (Tahmineh) Keshavarzi

pp 3551–3559

Stability and Instability of the Isoelectronic UO₂²⁺ and PaO₂⁺ Actinyl Oxo-Cations in Aqueous Solution from Density Functional Theory Based Molecular Dynamics

Riccardo Spezia, Bertrand Siboulet, Sacha Abadie, Rodolphe Vuilleumier, and Pierre Vitorge

pp 3560–3570

Protonation Equilibria and Stepwise Hydrolysis Behavior of a Series of Thiomonophosphate Anions

Hideshi Maki, Yoshiki Ueda, and Hiroyuki Nariai

pp 3571–3577

Effect of Ionic Liquid on J-Aggregation of meso-Tetrakis(4-sulfonatophenyl)porphyrin within Aqueous Mixtures of Poly(ethylene glycol)

Poulami Dutta, Rewa Rai, and Siddharth Pandey

pp 3578–3587

Actual Structure, Thermodynamic Driving Force, and Mechanism of Benzofuranone-Typical Compounds as Antioxidants in Solution

Xiao-Qing Zhu, Jian Zhou, Chun-Hua Wang, Xiu-Tao Li, and Sha Jing

pp 3588–3603

Comparison of Microhydration Methods: Protonated Glycine as a Working Example

Denis Jacquemin, Catherine Michaux, Eric A. Perpte, and Gilles Frison

pp 3604–3613

Tandem Differential Mobility Analysis-Mass Spectrometry Reveals Partial Gas-Phase Collapse of the GroEL Complex

Christopher J. Hogan, Jr., Brandon T. Ruotolo, Carol V. Robinson, and Juan Fernandez de la Mora

pp 3614–3621

Study of Membrane-Induced Conformations of Substance P: Detection of Extended Polyproline II Helix Conformation

Arash Foroutan, Tzvetana Lazarova, and Esteve Padrs

pp 3622–3631

Interplay of Flavin’s Redox States and Protein Dynamics: An Insight from QM/MM Simulations of Dihydronicotinamide Riboside Quinone Oxidoreductase 2

Robyn M. Mueller, Michael A. North, Chee Yang, Sanchita Hati, and Sudeep Bhattacharyya

pp 3632–3641

Iron Porphyrin Dications with Neutral Axial Ligands: DFT Calculations Delineate Similarities with Heme Protein Compound II Intermediates

Adam C. Chamberlin, Akira Ikezaki, Mikio Nakamura, and Abhik Ghosh

pp 3642–3647

Regulation of Electron and Proton Transfer by the Protein Matrix of Cytochrome c Oxidase

Vangelis Daskalakis, Stavros C. Farantos, Victor Guallar, and Constantinos Varotsis

pp 3648–3655

Femtosecond Stimulated Raman Spectroscopy of Flavin after Optical Excitation

A. Weigel, A. Dobryakov, B. Klaumnzer, M. Sajadi, P. Saalfrank, and N. P. Ernsting

pp 3656–3680

Permeation of Nucleosides through Lipid Bilayers

Chenyu Wei and Andrew Pohorille

pp 3681–3688

Vibrational Spectra of the Ground and the Singlet Excited ππ* State of 6,7-Dimethyl-8-ribityllumazine

Wolfgang J. Schreier, Igor Pugliesi, Florian O. Koller, Tobias E. Schrader, Wolfgang Zinth, and Markus Braun , Sylwia Kacprzak and Stefan Weber , Werner Rmisch-Margl and Adelbert Bacher , Boris Illarionov and Markus Fischer

pp 3689–3697

Extended and Clustered Conformers of Epothilone A

Danuta Rusinska-Roszak, Honorata Tatka, Rafal Pawlak, and Marek Lozynski

pp 3698–3707

Adsorption and Desorption Kinetics of Water in Lysozyme Crystal Investigated by Confocal Raman Spectroscopy

Jing-Jing Shou, Feng Wang, Guang Zeng, and Yun-Hong Zhang

pp 3708–3712

Development and Validation of Transferable Amide I Vibrational Frequency Maps for Peptides

L. Wang, C. T. Middleton, M. T. Zanni, and J. L. Skinner

pp 3713–3724

Ab Initio QM/MM Free-Energy Studies of Arginine Deiminase Catalysis: The Protonation State of the Cys Nucleophile

Zhihong Ke and Hua Guo , Daiqian Xie , Shenglong Wang and Yingkai Zhang

pp 3725–3733

Ion Pairing in Aqueous Electrolyte Solutions with Biologically Relevant Anions

Pritam Ganguly, Pim Schravendijk, Berk Hess, and Nico F. A. van der Vegt

pp 3734–3739

Conformation of a Dodecane DNA Hairpin Linker. Multiple Gauche Bonds Cover the Bases

Karsten Siegmund, Mahesh Hariharan, and Frederick D. Lewis

pp 3740–3746