2015年第119卷29期
共67篇1. Hydrophobic Hydration in Water-tert-Butyl Alcohol Solutions by Extended Depolarized Light Scattering. 9236-43页
作者:L,Comez; M,Paolantoni; L,Lupi; P,Sassi; S,Corezzi; A,Morresi; D,Fioretto
3. Ionic Liquid-Solute Interactions Studied by 2D NOE NMR Spectroscopy. 9225-35页
作者:Sufia,Khatun; Edward W,Castner
4. Hydrophobicity Scaling of Aqueous Interfaces by an Electrostatic Mapping. 9268-77页
作者:Richard C,Remsing; John D,Weeks
6. Effects of Cholesterol on the Thermodynamics and Kinetics of Passive Transport of Water through Lipid Membranes. 9391-400页
作者:Bilkiss B,Issack; Gilles H,Peslherbe
7. Equilibrium and Dynamical Characteristics of Imidazole Langmuir Monolayers on Graphite Sheets. 9123-8页
作者:Javier,Rodriguez; M Dolores,Elola; D,Laria
8. Role of Internal Water on Protein Thermal Stability: The Case of Homologous G Domains. 8939-49页
作者:Obaidur,Rahaman; Maria,Kalimeri; Simone,Melchionna; Jérôme,Hénin; Fabio,Sterpone
9. Solubility Limits in Lennard-Jones Mixtures: Effects of Disparate Molecule Geometries. 9450-9页
作者:Kippi M,Dyer; John S,Perkyns; B Montgomery,Pettitt
10. The Surface Potential of the Water-Vapor Interface from Classical Simulations. 9114-22页
作者:Joseph R,Cendagorta; Toshiko,Ichiye
11. Hydration Effect on Amide I Infrared Bands in Water: An Interpretation Based on an Interaction Energy Decomposition Scheme. 9056-67页
作者:Marwa H,Farag; Manuel F,Ruiz-López; Adolfo,Bastida; Gérald,Monard; Francesca,Ingrosso
12. How Local and Average Particle Diffusivities of Inhomogeneous Fluids Depend on Microscopic Dynamics. 9103-13页
作者:Jonathan A,Bollinger; Avni,Jain; Thomas M,Truskett
13. Role of Charge and Solvation in the Structure and Dynamics of Alanine-Rich Peptide AKA2 in AOT Reverse Micelles. 9084-90页
作者:Anna Victoria,Martinez; Edyta,Małolepsza; Laura,Domínguez; Qing,Lu; John E,Straub
14. Isothermal Nucleation Rates of n-Propanol, n-Butanol, and n-Pentanol in Supersonic Nozzles: Critical Cluster Sizes and the Role of Coagulation. 9009-19页
作者:K,Mullick; A,Bhabhe; A,Manka; J,Wölk; R,Strey; B E,Wyslouzil
15. Temperature and Hydration Dependence of Low-Frequency Spectra of Lipid Bilayers Studied by Terahertz Time-Domain Spectroscopy. 9359-68页
作者:Naoki,Yamamoto; Tomoyo,Andachi; Atsuo,Tamura; Keisuke,Tominaga
16. Liquid-Liquid Phase Transitions in Tetrahedrally Coordinated Fluids via Wertheim Theory. 9076-83页
作者:Frank,Smallenburg; Laura,Filion; Francesco,Sciortino
18. Role of Red-Ox Cycle in Structural Oscillations and Solvation Dynamics in the Mitochondria of a Live Cell. 8842-51页
作者:Shyamtanu,Chattoraj; Rajdeep,Chowdhury; Sumit Kumar,Dey; Siddhartha Sankar,Jana; Kankan,Bhattacharyya
19. Hydration of Kr(aq) in Dilute and Concentrated Solutions. 9098-102页
作者:Mangesh I,Chaudhari; Dubravko,Sabo; Lawrence R,Pratt; Susan B,Rempe
20. Effects of Aromaticity in Cations and Their Functional Groups on the Low-Frequency Spectra and Physical Properties of Ionic Liquids. 9173-87页
作者:Hideaki,Shirota; Hironori,Matsuzaki; Sharon,Ramati; James F,Wishart
21. Molecular Dynamics Simulations of Ibuprofen Release from pH-Gated Silica Nanochannels. 8868-78页
作者:Javier,Rodriguez; M Dolores,Elola
22. Effects of Electronic-State-Dependent Solute Polarizability: Application to Solute-Pump/Solvent-Probe Spectra. 9129-39页
作者:Xiang,Sun; Branka M,Ladanyi; Richard M,Stratt
23. Identification of Clathrate Hydrates, Hexagonal Ice, Cubic Ice, and Liquid Water in Simulations: the CHILL+ Algorithm. 9369-76页
作者:Andrew H,Nguyen; Valeria,Molinero
24. Ultra-Broadband Dielectric and Optical Kerr-Effect Study of the Ionic Liquids Ethyl and Propylammonium Nitrate. 8826-41页
作者:Thomas,Sonnleitner; David A,Turton; Glenn,Hefter; Alexander,Ortner; Stefan,Waselikowski; Markus,Walther; Klaas,Wynne; Richard,Buchner
25. A Combined Experimental and Computational Study on the Stability of Nanofluids Containing Metal Organic Frameworks. 8992-9页
作者:Harsha V R,Annapureddy; Satish K,Nune; Radha Kishan,Motkuri; B Peter,McGrail; Liem X,Dang
26. Bringing Reactivity to the Aggregation-Volume-Bias Monte Carlo Based Simulation Framework: Water Nucleation Induced by a Reactive Proton. 9068-75页
作者:Revati,Kumar; Chris,Knight; Collin D,Wick; Bin,Chen
27. Two-Dimensional Vibrational Spectroscopy of a Dissipative System with the Optimized Mean-Trajectory Approximation. 8950-9页
作者:Mallory,Alemi; Roger F,Loring
28. Effect of Solvent Dielectric Constant and Acidity on the OH Vibration Frequency in Hydrogen-Bonded Complexes of Fluorinated Ethanols. 9278-86页
作者:Dina,Pines; Sharon,Keinan; Philip M,Kiefer; James T,Hynes; Ehud,Pines
29. Hydrogen Bonding and Related Properties in Liquid Water: A Car-Parrinello Molecular Dynamics Simulation Study. 8926-38页
作者:Elvira,Guardia; Ioannis,Skarmoutsos; Marco,Masia
30. A Molecular Mechanism of Ice Nucleation on Model AgI Surfaces. 9049-55页
作者:Stephen A,Zielke; Allan K,Bertram; Grenfell N,Patey
31. Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model. 9423-9437页
作者:Marie L,Laury; Lee-Ping,Wang; Vijay S,Pande; Teresa,Head-Gordon; Jay W,Ponder
33. Nonlinear Dielectric Behavior of a Secondary Relaxation: Glassy D-Sorbitol. 8909-16页
作者:Subarna,Samanta; Ranko,Richert
34. A Comparison of the Predictive Capabilities of the Embedded-Atom Method and Modified Embedded-Atom Method Potentials for Lithium. 8960-8页
作者:Joseph R,Vella; Frank H,Stillinger; Athanassios Z,Panagiotopoulos; Pablo G,Debenedetti
35. Characterizing Anharmonic Vibrational Modes of Quinones with Two-Dimensional Infrared Spectroscopy. 8917-25页
作者:Jenée D,Cyran; Jacob M,Nite; Amber T,Krummel
36. Photon Antibunching in Small Clusters of CdSe/ZnS Core/Shell Quantum Dots. 9020-8页
作者:Kevin J,Whitcomb; Jessica Q,Geisenhoff; Duncan P,Ryan; Martin P,Gelfand; Alan,Van Orden
37. Disordered Atom Molecular Potential for Water Parameterized against Neutron Diffraction Data. Application to the Structure of Ice Ih. 9244-53页
作者:Alan K,Soper
38. Large and Long-Range Dynamic Correlations in Supercooled Fluids Revealed via Four-Point Correlation Functions. 9188-94页
作者:Elijah,Flenner; Grzegorz,Szamel
39. Hydrogen Bonding between Water and Tetrahydrofuran Relevant to Clathrate Formation. 9167-72页
作者:Mary Jane,Shultz; Tuan Hoang,Vu
40. Optimal Dimensionality Reduction of Multistate Kinetic and Markov-State Models. 9029-37页
作者:Gerhard,Hummer; Attila,Szabo
41. Interaction of L-Phenylalanine with a Phospholipid Monolayer at the Water-Air Interface. 9038-48页
作者:Elizabeth C,Griffith; Russell J,Perkins; Dana-Marie,Telesford; Ellen M,Adams; Lukasz,Cwiklik; Heather C,Allen; Martina,Roeselová; Veronica,Vaida
42. Scattering Form Factors for Russian Doll Aerosol Droplet Models. 9304-11页
作者:A,Obeidat; F,Hrahsheh; G,Wilemski
43. Loop-Closure and Gaussian Models of Collective Structural Characteristics of Capped PEO Oligomers in Water. 8863-7页
作者:M I,Chaudhari; L R,Pratt; M E,Paulaitis
45. Assessing Polarizability Models for the Simulation of Low-Frequency Raman Spectra of Benzene. 9345-58页
作者:John S,Bender; Benoit,Coasne; John T,Fourkas
46. Electronic Excitations in Nonpolar Solvents: Can the Polarizable Continuum Model Accurately Reproduce Solvent Effects? 8984-91页
作者:Lorenzo,Cupellini; Claudio,Amovilli; Benedetta,Mennucci
47. The Photophysics of Three Naphthylmethylene Malononitriles. 9254-67页
作者:Jens,Breffke; Brian W,Williams; Mark,Maroncelli
48. Dynamic Control of Nanopore Wetting in Water and Saline Solutions under an Electric Field. 8890-9页
作者:Davide,Vanzo; Dusan,Bratko; Alenka,Luzar
49. Theoretical Sum Frequency Generation Spectroscopy of Peptides. 8969-83页
作者:Joshua K,Carr; Lu,Wang; Santanu,Roy; James L,Skinner
50. Time Correlation Function Modeling of Third-Order Sum Frequency Vibrational Spectroscopy of a Charged Surface/Water Interface. 9219-24页
作者:Anthony J,Green; Brian,Space
51. Representation of Ion-Protein Interactions Using the Drude Polarizable Force-Field. 9401-16页
作者:Hui,Li; Van,Ngo; Mauricio Chagas,Da Silva; Dennis R,Salahub; Karen,Callahan; Benoît,Roux; Sergei Yu,Noskov
52. Force Field Model of Periodic Trends in Biomolecular Halogen Bonds. 9140-9页
作者:Matthew R,Scholfield; Melissa Coates,Ford; Crystal M,Vander Zanden; M Marie,Billman; P Shing,Ho; Anthony K,Rappé
53. Free Energy Calculations of Crystalline Hard Sphere Complexes Using Density Functional Theory. 9160-6页
作者:K G S H,Gunawardana; Xueyu,Song
54. Influence of a Neighboring Charged Group on Hydrophobic Hydration Shell Structure. 9417-22页
作者:Joel G,Davis; Samual R,Zukowski; Blake M,Rankin; Dor,Ben-Amotz
55. Hydrated Excess Protons Can Create Their Own Water Wires. 9212-8页
作者:Yuxing,Peng; Jessica M J,Swanson; Seung-gu,Kang; Ruhong,Zhou; Gregory A,Voth
56. Classical Description of the Vibrational Spectroscopy, Structure, and Electrostatics of the Halide Solvation Shell with the POLIR Potential. 9312-8页
作者:Gungor,Ozer; Tom,Keyes
57. Molecular Dynamics Simulations of Family 7 Cellobiohydrolase Mutants Aimed at Reducing Product Inhibition. 9295-303页
作者:Rodrigo L,Silveira; Munir S,Skaf
58. Tuning the Hydrophobic Interaction: Ultrafast Optical Kerr Effect Study of Aqueous Ionene Solutions. 8900-8页
作者:Francesca,Palombo; Ismael A,Heisler; Barbara,Hribar-Lee; Stephen R,Meech
60. Coarse-Grained Langevin Equation for Protein Dynamics: Global Anisotropy and a Mode Approach to Local Complexity. 9195-211页
61. Photogeneration and Quenching of Tryptophan Radical in Azurin. 9438-49页
作者:Bethany C,Larson; Jennifer R,Pomponio; Hannah S,Shafaat; Rachel H,Kim; Brian S,Leigh; Michael J,Tauber; Judy E,Kim
62. Conformational Properties of a Polymer in an Ionic Liquid: Computer Simulations and Integral Equation Theory of a Coarse-Grained Model. 9091-7页
作者:Eunsong,Choi; Arun,Yethiraj
64. Shock Wave Induced Collapse of Arrays of Nanobubbles Located Next to a Lipid Membrane: Coarse-Grained Computer Simulations. 8879-89页
作者:Kolattukudy P,Santo; Max L,Berkowitz
65. The Influence of Cholesterol on Fast Dynamics Inside of Vesicle and Planar Phospholipid Bilayers Measured with 2D IR Spectroscopy. 8852-62页
作者:Oksana,Kel; Amr,Tamimi; Michael D,Fayer