Journal of Physical Chemistry B

Journal of Physical Chemistry B, Vol.113, No.14 Entire volume, number list

ISSN: 1520-6106 (Print)

In this Issue (62 articles)

4501 - 4507	A Blind Challenge for Computational Solvation Free Energies: Introduction and Overview Guthrie JP
4508 - 4510	Prediction of the Free Energy of Hydration of a Challenging Set of Pesticide-Like Compounds Klamt A, Eckert F, Diedenhofen M
4511 - 4520	Prediction of SAMPL-1 Hydration Free Energies Using a Continuum Electrostatics-Dispersion Model Sulea T, Wanapun D, Dennis S, Purisima EO
4521 - 4532	The SAMP1 Solvation Challenge: Further Lessons Regarding the Pitfalls of Parametrization Nicholls A, Wlodek S, Grant JA
4533 - 4537	Predictions of Hydration Free Energies from All-Atom Molecular Dynamics Simulations Mobley DL, Bayly CI, Cooper MD, Dill KA
4538 - 4543	Performance of SM6, SM8, and SMD on the SAMPL1 Test Set for the Prediction of Small-Molecule Solvation Free Energies Marenich AV, Cramer CJ, Truhlar DG
4544 - 4548	Intermolecular Vibrational Motions of Solute Molecules Confined in Nonpolar Domains of Ionic Liquids Xiao D, Hines LG, Bartsch RA, Quitevis EL
4549 - 4554	Spherulitic Networks: From Structure to Rheological Property Shi JH, Liu XY, Li JL, Strom CS, Xu HY
4555 - 4559	4-isopropylpyridine Hydroperoxide Crystals Resulting from the Aerobic Oxidation of a 4-Isopropylpyridine/4-Propylpyridine Mixture Vaganova E, Wachtel E, Leitus G, Danovich D, Yitzchaik S
4560 - 4564	Structure, Stability, and Formation Pathways of Colloidal Gels in Systems with Short-Range Attraction and Long-Range Repulsion van Schooneveld MM, de Villeneuve VWA, Dullens RPA, Aarts DGAL, Leunissen ME, Kegel WK
4565 - 4570	Electronic and Magnetic Properties of Ni Nanoparticles Embedded in Various Organic Semiconductor Matrices Brauer B, Vaynzof Y, Zhao W, Kahn A, Li W, Zahn DRT, Fernandez CDJ, Sangregorio C, Salvan G
4571 - 4577	Interfacial Mobility of Polymers on Inorganic Solids Tanaka K, Tateishi Y, Okada Y, Nagamura T, Doi M, Morita H
4578 - 4581	Three-Dimensional Chirality Transfer in Rubrene Multilayer Islands on Au(111) Pivetta M, Bluem MC, Patthey F, Schneider WD
4582 - 4589	Ionic Motion in Polypyrrole-Cellulose Composites: Trap Release Mechanism during Potentiostatic Reduction Stromme M, Frenning G, Razaq A, Gelin K, Nyholm L, Mihranyan A
4590 - 4599	Physical Aging and Phase Behavior of Multiresponsive Microgel Colloidal Dispersions Meng Z, Cho JK, Breedveld V, Lyon LA
4600 - 4608	Self-Diffusion of Supercooled Tris-naphthylbenzene Swallen SF, Traynor K, McMahon RJ, Ediger MD, Mates TE
4609 - 4613	Control of Autonomous Swelling - Deswelling Behavior for a Polymer Gel Nakamaru S, Maeda S, Hara Y, Hashimoto S
4614 - 4618	Effect of Aluminum on the Local Structure of Silicon in Zeolites as Studied by Si K Edge X-ray Absorption Near-Edge Fine Structure: Spectra Simulation with a Non-Muffin Tin Atomic Background Bugaev LA, van Bokhoven JA, Khrapko VV, Avakyan LA, Latokha JV
4619 - 4630	Structure and Rheology of Cationic Molecular Hydrogels of Quinuclidine Grafted Bile Salts. Influence of the Ionic Strength and Counter-Ion type Terech P, Dourdain S, Maitra U, Bhat S
4631 - 4635	Isoconversional Kinetics of Glass Aging Chen K, Vyazovkin S
4636 - 4641	Pressure-Induced Crystal Memory Effect of Spider Silk Proteins Peng HS, Zhou SB, Jiang J, Guo T, Zheng XT, Yu XJ
4642 - 4647	Large-Scale Synthesis and Microwave Absorption Enhancement of Actinomorphic Tubular ZnO/CoFe2O4 Nanocomposites Cao J, Fu W, Yang HB, Yu QJ, Zhang YY, Liu SK, Sun P, Zhou XM, Leng Y, Wang SM, Liu BB, Zou GT
4648 - 4655	Calcium-Induced Formation of Subdomains in Phosphatidylethanolamine-Phosphatidylglycerol Bilayers: A Combined DSC, P-31 NMR, and AFM Study Picas L, Montero MT, Morros A, Cabanas ME, Seantier B, Milhiet PE, Hernandez-Borrell J
4656 - 4663	Rapid Proton Conduction through Unfreezable and Bound Water in a Wholly Aromatic Pore-Filling Electrolyte Membrane Hara N, Ohashi H, Ito T, Yamaguchi T
4664 - 4673	Gaussian-Mixture Umbrella Sampling Maragakis P, van der Vaart A, Karplus M
4674 - 4687	Amphiphilic Character and Aggregation Properties of Small Cholesterol Islands on Water: A Simulation Study Cromie SRT, Del Popolo MG, Ballone P
4688 - 4697	The Relation of Interface Properties and Bulk Phase Stability: Molecular Dynamics Simulations of Carbon Dioxide Kraska T, Romer F, Imre AR
4698 - 4707	Physical Rationale Behind the Nonlinear Enthalpy-Entropy Compensation in DNA Duplex Stability Starikov EB, Norden B
4708 - 4717	Hydrogen Storage Based on Physisorption Scanlon LG, Feld WA, Balbuena PB, Sandi G, Duan X, Underwood KA, Hunter N, Mack J, Rottmayer MA, Tsao M
4718 - 4725	Essential State Models for Solvatochromism in Donor-Acceptor Molecules: The Role of the Bridge Grisanti L, D'Avino G, Painelli A, Guasch J, Ratera I, Veciana J
4726 - 4732	Hydrogen Bonding Described Using Dispersion-Corrected Density Functional Theory Arey JS, Aeberhard PC, Lin IC, Rothlisberger U
4733 - 4738	Growth of an lee Disk: Dependence of Critical Thickness for Disk Instability on Supercooling of Water Yokoyama E, Sekerka RF, Furukawa Y
4739 - 4743	Explaining the Differential Solubility of Flue Gas Components in Ionic Liquids from First-Principle Calculations Prasad BR, Senapati S
4744 - 4750	Exploration of the Dynamical Evolution and the Associated Energetics of Water Nanoclusters Formed in a Hydrophobic Solvent Mitra RK, Verma PK, Pal SK
4751 - 4755	Improved Method for the Self-Diffusion Coefficient in the Modified Free Volume Theory: Simple Fluids Qin Y, Eu BC
4756 - 4762	Cryogenic Neon Matrix-isolation FTIR Spectroscopy of Evaporated Ionic Liquids: Geometrical Structure of Cation-Anion 1:1 Pair in the Gas Phase Akai N, Parazs D, Kawai A, Shibuya K
4763 - 4770	Density Functional Approach to Adsorption and Retention of Spherical Molecules on Surfaces Modified with End-Grafted Polymers Borowko M, Rzysko W, Sokalowski S, Staszewski T
4771 - 4774	Viscosity of a Room Temperature Ionic Liquid: Predictions from Nonequilibrium and Equilibrium Molecular Dynamics Simulations Borodin O, Smith GD, Kim H
4775 - 4780	Ionic Recognition by 7-Nitro-1,3,5-triaza Adamantane: First Thermodynamic Study de Namor AFD, Nwogu NA, Zvietcovich-Guerra JA, Piro OE, Castellano EE
4781 - 4789	Microscopic Structure and Interaction Analysis for Supercritical Carbon Dioxide-Ethanol Mixtures: A Monte Carlo Simulation Study Xu WH, Yang JC, Hu YY
4790 - 4798	Anisotropy in Growth Kinetics of Tetrahydrofuran Clathrate Hydrate: A Molecular Dynamics Study Nada H
4799 - 4806	Aqueous Solution of [bmim][PF6]: Ion and Solvent Effects on Structure and Dynamics Raju SG, Balasubramanian S
4807 - 4816	Exploring Complex Protein-Ligand Recognition Mechanisms with Coarse Metadynamics Masetti M, Cavalli A, Recanatini M, Gervasio FL
4817 - 4825	Time-Dependent Density Functional Theory Study of the Electronic Excitation Spectra of Chlorophyllide a and Pheophorbide a in Solvents Qu ZW, Zhu H, May V, Schinke R
4826 - 4836	Theoretical Study of Dioxygen Binding Process in Iron(III) Catechol Dioxygenase: "Oxygen Activation" vs "Substrate Activation" Nakatani N, Nakao Y, Sato H, Sakaki S
4837 - 4845	Quantifying Green Fluorescent Protein Diffusion in Escherichia coli by Using Continuous Photobleaching with Evanescent Illumination Slade KM, Steele BL, Pielak GJ, Thompson NL
4846 - 4852	Magainin 2-Induced Pore Formation in the Lipid Membranes Depends on Its Concentration in the Membrane Interface Tamba Y, Yamazaki M
4853 - 4864	Comparison between Ideal and Nonideal Solution Models for Single-Cell Cryopreservation Protocols Saenz J, Toner M, Risco R
4865 - 4875	Understanding the Mechanism of Drug Resistance Due to a Codon Deletion in Protoporphyrinogen Oxidase through Computational Modeling Hao GF, Zhu XL, Ji FQ, Zhang L, Yang GF, Zhan CG
4876 - 4886	GM1 Ganglioside Embedded in a Hydrated DOPC Membrane: A Molecular Dynamics Simulation Study Jedlovszky P, Sega M, Vallauri R
4887 - 4898	A DFT Study of Nucleobase Dealkylation by the DNA Repair Enzyme AlkB Liu HN, Llano J, Gauld JW
4899 - 4906	Assembly and Stabilization of Multi-Amino Acid Zwitterions by the Zn(II) Ion: A Computational Exploration Yang G, Zu YG, Fu YJ, Zhou LJ, Zhu RX, Liu CB
4907 - 4914	An Analysis of the Different Behavior of DNA and RNA through the Study of the Mutual Relationship between Stacking and Hydrogen Bonding Gil A, Branchadell V, Bertran J, Oliva A
4915 - 4921	Donator Acceptor Map of Psittacofulvins and Anthocyanins: Are They Good Antioxidant Substances? Martinez A
4922 - 4929	Functional Role of Asp160 and the Deprotonation Mechanism of Ammonium in the Escherichia coli Ammonia Channel Protein AmtB Lin YC, Cao ZX, Mo YR
4930 - 4939	Does Water Relay Play an Important Role in Phosphoryl Transfer Reactions? Insights from Theoretical Study of a Model Reaction in Water and tert-Butanol Yang Y, Cui Q
4940 - 4946	C-D Modes of Deuterated Side Chain of Leucine as Structural Reporters via Dual-frequency Two-dimensional Infrared Spectroscopy Naraharisetty SRG, Kasyanenko VM, Zimmermann J, Thielges MC, Romesberg FE, Rubtsov IV
4947 - 4952	Role of the Sulfur Atom on the Reactivity of Methionine toward OH Radicals: Comparison with Norleucine Francisco-Marquez M, Galano A
4953 - 4962	Ultrafast Excited-State Dynamics of Kynurenine, a UV Filter of the Human Eye Sherin PS, Grilj J, Tsentalovich YP, Vauthey E
4963 - 4969	Abundant Dipositively Charged Protonated a(2) and a(3) Ions from Diproline and Triproline Zhao JF, Siu CK, Shi TJ, Hopkinson AC, Siu KWM
4970 - 4977	A Kinetic Model for the Enzymatic Action of Cellulase Ting CL, Makarov DE, Wang ZG
4978 - 4985	The Orientation of BN-Related Peptides Adsorbed on SERS-Active Silver Nanoparticles: Comparison with a Silver Electrode Surface Podstawka E, Proniewicz LM