화학공학소재연구정보센터

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