Journal of Physical Chemistry B

Journal of Physical Chemistry B, Vol.110, No.8 Entire volume, number list

ISSN: 1520-6106 (Print)

In this Issue (48 articles)

3451 - 3453	Tribute to Michael L. Klein: Scientist, teacher, and mentor Sprik M, Siepmann J, Tobias D, Tuckerman M
3454 - 3455	Autobiography of Michael L. Klein Klein ML
3457 - 3471	Publications of Michael L. Klein [Anonymous]
3472 - 3476	Excess entropy in alcohol-water solutions: A simple clustering explanation Soper AK, Dougan L, Crain J, Finney JL
3477 - 3484	Ab initio molecular dynamics study of heterogeneous oxidation of graphite by means of gas-phase nitric acid Rodriguez-Fortea A, Iannuzzi M, Parrinello M
3485 - 3492	Torsional anharmonicity in the conformational analysis of beta-D-galactose Sturdy YK, Skylaris CK, Clary DC
3493 - 3498	Electronic structure of metal/molecule//metal junctions: A density functional theory study of the influence of the molecular terminal group Sun Q, Selloni A, Scoles G
3499 - 3503	Mixed aromatic-alkyne system on a Pd surface: A first-principles study Maiti A, Gee R, Maxwell R, Saab A
3504 - 3510	Molecular dynamics simulation of hydrogen fluoride mixtures with 1-ethyl-3-methylimidazolium fluoride: A simple model for the study of structural features Salanne M, Simon C, Turq P
3511 - 3516	Unravelling the peculiar nucleation mechanisms for non-ideal binary mixtures with atomistic simulations McKenzie ME, Chen B
3517 - 3526	Controlling the shape and flexibility of arylamides: A combined ab initio, ab initio molecular dynamics, and classical molecular dynamics study Pophristic V, Vemparala S, Ivanov I, Liu ZW, Klein ML, DeGrado WF
3527 - 3532	Membrane activity of biomimetic facially amphiphilic antibiotics Arnt L, Rennie JR, Linser S, Willumeit R, Tew GN
3533 - 3539	Efficient reconstruction of complex free energy landscapes by multiple walkers metadynamics Raiteri P, Laio A, Gervasio FL, Micheletti C, Parrinello M
3540 - 3554	Structural correlations and motifs in liquid water at selected temperatures: Ab initio and empirical model predictions Mantz YA, Chen B, Martyna GJ
3555 - 3563	Microscopic structure and solvation in dry and wet octanol Chen B, Siepmann JJ
3564 - 3575	Multiscale coarse-graining of ionic liquids Wang YT, Izvekov S, Yan TY, Voth GA
3576 - 3587	Inverse temperature transition of a biomimetic elastin model: Reactive flux analysis of folding/unfolding and its coupling to solvent dielectric relaxation Baer M, Schreiner E, Kohlmeyer A, Rousseau R, Marx D
3588 - 3594	Molecular dynamics simulations of ordering of poly(dimethylsiloxane) under uniaxial stress Lacevic NM, Maxwell RS, Saab A, Gee RH
3595 - 3603	Structural properties of the amorphous ices: An analysis in terms of distance-ranked neighbors and angular correlations Saitta AM, Strassle T, Klotz S
3604 - 3613	Binding of novel azole-bridged dinuclear platinum(II) anticancer drugs to DNA: Insights from hybrid QM/MM molecular dynamics simulations Magistrato A, Ruggerone P, Spiegel K, Carloni P, Reedijk J
3614 - 3623	Density functional theory study of tetrathiafulvalene and thianthrene in acetonitrile: Structure, dynamics, and redox properties VandeVondele J, Lynden-Bell R, Meijer EJ, Sprik M
3624 - 3637	Structure and hydrogen bonding in neat N-methylacetamide: Classical molecular dynamics and Raman spectroscopy studies of a liquid of peptidic fragments Whitfield TW, Martyna GJ, Allison S, Bates SP, Vass H, Crain J
3638 - 3646	Ab initio simulation of carbon clustering on an Ni(111) surface: A model of the poisoning of nickel-based catalysts Kalibaeva G, Vuilleumier R, Meloni S, Alavi A, Ciccotti G, Rosei R
3647 - 3660	Duocarmycins binding to DNA investigated by molecular simulation Spiegel K, Rothlisberger U, Carloni P
3661 - 3665	Phase separation of a model binary polymer solution in an external field Addison CI, Artola PA, Hansen JP, Louis AA
3666 - 3673	Structural characterization of interfacial n-octanol and 3-octanol using molecular dynamic simulations Napoleon RL, Moore PB
3674 - 3684	Coarse grained protein-lipid model with application to lipoprotein particles Shih AY, Arkhipov A, Freddolino PL, Schulten K
3685 - 3691	Molecular dynamics simulation of liquid water: Hybrid density functionals Todorova T, Seitsonen AP, Hutter J, Kuo IFW, Mundy CJ
3692 - 3696	Neutron scattering and Monte Carlo determination of the variation of the critical nucleus size with quench depth Pan AC, Rappl TJ, Chandler D, Balsara NP
3697 - 3703	A first principles study on the structure of ice-VI: Static distortion, molecular geometry, and proton ordering Kuo JL, Kuhs WF
3704 - 3711	Dynamics of water confined in the interdomain region of a multidomain protein Hua L, Huang XH, Zhou RH, Berne BJ
3712 - 3720	Ab initio molecular dynamics simulation of the structure and proton transport dynamics of methanol-water solutions Morrone JA, Hasllinger KE, Tuckerman ME
3721 - 3726	Chemical bonding, electron-phonon coupling, and structural transformations in high-pressure phases of Si Tse JS, Klug DD, Patchkovskii S, Ma YM, Dewhurst JK
3727 - 3733	Multimillion atom simulations of dynamics of oxidation of an aluminum nanoparticle and nanoindentation on ceramics Vashishta P, Kalia RK, Nakano A
3734 - 3737	Effect of the coll-globule transition on the free-energy barrier for intrachain crystal nucleation Hu WB, Frenkel D
3738 - 3746	Structure and dynamics of the aqueous liquid-vapor interface: A comprehensive particle-based simulation study Kuo IFW, Mundy CJ, Eggimann BL, McGrath MJ, Siepmann JI, Chen B, Vieceli J, Tobias DJ
3747 - 3758	Structure and function of vanadium haloperoxidases Raugei S, Carloni P
3759 - 3763	Ultrafast folding of a computationally designed Trp-cage mutant: Trp(2)-cage Bunagan MR, Yang X, Saven JG, Gai F
3764 - 3772	Nanoscopic liquid bridges between chemically patterned atomistic walls Hemming CJ, Patey GN
3773 - 3781	Theoretical investigation of the temperature dependence of the fifth-order raman response function of fluid and liquid xenon DeVane R, Kasprzyk C, Space B, Keyes T
3782 - 3790	Electron donor-acceptor interactions in ethanol-CO2 mixtures: An ab initio molecular dynamics study of supercritical carbon dioxide Saharay M, Balasubramanian S
3791 - 3797	Sensitivity of hydrogen bond lifetime dynamics to the presence of ethanol at the interface of a phospholipid bilayer Chanda J, Chakraborty S, Bandyopadhyay S
3798 - 3807	Anharmonicity of amide modes Wang JP, Hochstrasser RM
3808 - 3815	Dissolution nature of cesium fluoride by water molecules Singh NJ, Yi HB, Min SK, Park M, Kim KS
3816 - 3822	Adsorbate-adsorbate interactions and chemisorption at different coverages studied by accurate ab initio calculations: CO on transition metal surfaces Mason SE, Grinberg I, Rappe AM
3823 - 3830	Configurational temperature in membrane simulations using dissipative particle dynamics Allen MP
3831 - 3834	Electric field manipulation of charged copolymer worm micelles Vijayan K, Geng Y, Discher D
3835 - 3840	Separation of mixtures at nano length scales: Blow torch and levitation effect Kumar AVA, Yashonath S, Ananthakrishna G