Ion-specific thermodynamics of multicomponent electrolytes: A hybrid HNC-MD approach (English)
- New search for: Vrbka, Lubosˇ
- New search for: Vrbka, Lubosˇ
- New search for: Lund, Mikael
- New search for: Kalcher, Immanuel
- New search for: Dzubiella, Joachim
- New search for: Netz, Roland R.
- New search for: Kunz, Werner
In:
The journal of chemical physics
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131
, 15
; 154109
;
2009
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ISSN:
- Article (Journal) / Print
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Title:Ion-specific thermodynamics of multicomponent electrolytes: A hybrid HNC-MD approach
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Contributors:Vrbka, Lubosˇ ( author ) / Lund, Mikael / Kalcher, Immanuel / Dzubiella, Joachim / Netz, Roland R. / Kunz, Werner
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Published in:The journal of chemical physics ; 131, 15 ; 154109
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Publisher:
- New search for: AIP
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Place of publication:Melville, NY
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Publication date:2009
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ISSN:
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ZDBID:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 35.10
- Further information on Basic classification
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Keywords:
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Classification:
BKL: 35.10 Physikalische Chemie: Allgemeines -
Source:
Table of contents – Volume 131, Issue 15
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 151101
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Direct visualization of the H–Xe bond in xenon hydrides: Xenon isotopic shift in the IR spectraFeldman, Vladimir I. / Kobzarenko, Alexey V. / Baranova, Irina A. / Danchenko, Alexander V. / Sukhov, Fedor F. / Tsivion, Ehud / Gerber, R. Benny et al. | 2009
- 151102
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Tracing ultrafast hydrogen migration in allene in intense laser fields by triple-ion coincidence momentum imagingXu, Huailiang / Okino, Tomoya / Yamanouchi, Kaoru et al. | 2009
- 151103
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Density scaling in viscous liquids: From relaxation times to four-point susceptibilitiesCoslovich, D. / Roland, C. M. et al. | 2009
- 154101
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Automated calculation of anharmonic vibrational contributions to first hyperpolarizabilities: Quadratic response functions from vibrational configuration interaction wave functionsHansen, Mikkel Bo / Christiansen, Ove / Ha¨ttig, Christof et al. | 2009
- 154102
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Implementation of the incremental scheme for one-electron first-order properties in coupled-cluster theoryFriedrich, Joachim / Coriani, Sonia / Helgaker, Trygve / Dolg, Michael et al. | 2009
- 154103
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An image-based reaction field method for electrostatic interactions in molecular dynamics simulations of aqueous solutionsLin, Yuchun / Baumketner, Andrij / Deng, Shaozhong / Xu, Zhenli / Jacobs, Donald / Cai, Wei et al. | 2009
- 154104
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Separating forward and backward pathways in nonequilibrium umbrella samplingDickson, Alex / Warmflash, Aryeh / Dinner, Aaron R. et al. | 2009
- 154105
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Excited-state reversible geminate recombination in two dimensionsPark, Kihyun / Shin, Kook Joe / Kim, Hyojoon et al. | 2009
- 154106
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The role of the reference state in long-range random phase approximation correlationJanesko, Benjamin G. / Scuseria, Gustavo E. et al. | 2009
- 154107
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General formulation of pressure and stress tensor for arbitrary many-body interaction potentials under periodic boundary conditionsThompson, Aidan P. / Plimpton, Steven J. / Mattson, William et al. | 2009
- 154108
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Exact ground state Monte Carlo method for Bosons without importance samplingRossi, M. / Nava, M. / Reatto, L. / Galli, D. E. et al. | 2009
- 154109
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Ion-specific thermodynamics of multicomponent electrolytes: A hybrid HNC/MD approachVrbka, Lubosˇ / Lund, Mikael / Kalcher, Immanuel / Dzubiella, Joachim / Netz, Roland R. / Kunz, Werner et al. | 2009
- 154110
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Simulation of four-wave mixing signals by a perturbative approach: Application to ultrafast two-dimensional infrared spectroscopyLavoine, J. P. et al. | 2009
- 154111
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The self-energy beyond GW: Local and nonlocal vertex correctionsRomaniello, P. / Guyot, S. / Reining, L. et al. | 2009
- 154112
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Local hybrids as a perturbation to global hybrid functionalsHaunschild, Robin / Janesko, Benjamin G. / Scuseria, Gustavo E. et al. | 2009
- 154113
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Isochronal sampling in non-Boltzmann Monte Carlo methodsAbreu, Charlles R. A. et al. | 2009
- 154114
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Nonuniqueness of magnetic fields and energy derivatives in spin-polarized density functional theoryGa´l, T. / Ayers, P. W. / De Proft, F. / Geerlings, P. et al. | 2009
- 154115
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Making the random phase approximation to electronic correlation accurateGru¨neis, Andreas / Marsman, Martijn / Harl, Judith / Schimka, Laurids / Kresse, Georg et al. | 2009
- 154116
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Resonating valence bond wave function with molecular orbitals: Application to first-row moleculesMarchi, Mariapia / Azadi, Sam / Casula, Michele / Sorella, Sandro et al. | 2009
- 154117
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A gradient-directed Monte Carlo method for global optimization in a discrete space: Application to protein sequence design and foldingHu, Xiangqian / Beratan, David N. / Yang, Weitao et al. | 2009
- 154301
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The ground state van der Waals potentials of the calcium dimer and calcium rare-gas complexesYang, D. D. / Li, P. / Tang, K. T. et al. | 2009
- 154302
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Multimode simulation of dimer absorption spectra from first principles calculations: Application to the 3,4,9,10-perylenetetracarboxylic diimide dimerGuthmuller, Julien / Zutterman, Freddy / Champagne, Benoı⁁t et al. | 2009
- 154303
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An isolated line-shape model based on the Keilson–Storer function for velocity changes. II. Molecular dynamics simulations and the Q(1) lines for pure H2Tran, H. / Hartmann, J.-M. / Chaussard, F. / Gupta, M. et al. | 2009
- 154304
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Photodissociation of the geometric isomers of 1,2-dibromoethyleneShi, Weiping / Staroverov, Viktor N. / Lipson, R. H. et al. | 2009
- 154305
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Intermolecular potential energy surface and second virial coefficients for the nonrigid water-CO dimerWheatley, Richard J. / Harvey, Allan H. et al. | 2009
- 154306
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High level coupled cluster determination of the structure, frequencies, and heat of formation of waterFeller, David / Peterson, Kirk A. et al. | 2009
- 154307
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Tautomeric equilibrium and hydrogen shifts in tetrazole and triazoles: Focal-point analysis and ab initio limitBalabin, Roman M. et al. | 2009
- 154307
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Tautomeric equilibrium and hydrogen shifts in tetrazole and triazoles: Focal-point analysis and emph TYPE="1">ab initio limitBalabin, Roman M. et al. | 2009
- 154308
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The irradiation of ammonia ice studied by near edge x-ray absorption spectroscopyParent, Ph. / Bournel, F. / Lasne, J. / Lacombe, S. / Strazzulla, G. / Gardonio, S. / Lizzit, S. / Kappler, J.-P. / Joly, L. / Laffon, C. et al. | 2009
- 154501
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Excess of low frequency vibrational modes and glass transition: A molecular dynamics study for soft spheres at constant pressureFlores-Ruiz, Hugo M. / Naumis, Gerardo G. et al. | 2009
- 154502
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Photoinduced homogeneous proton-coupled electron transfer: Model study of isotope effects on reaction dynamicsVenkataraman, Charulatha / Soudackov, Alexander V. / Hammes-Schiffer, Sharon et al. | 2009
- 154503
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Equation of state and phase transition of deuterated ammonia monohydrate (ND3⋅D2O) measured by high-resolution neutron powder diffraction up to 500 MPaFortes, A. Dominic / Suard, Emmanuelle / Leme´e-Cailleau, Marie–He´le`ne / Pickard, Christopher J. / Needs, Richard J. et al. | 2009
- 154504
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Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamicsCheng, Jun / Sulpizi, Marialore / Sprik, Michiel et al. | 2009
- 154505
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Photoinduced charge-transfer process in rubidium manganese hexacyanoferrate probed by Raman spectroscopyFukaya, R. / Nakajima, M. / Tokoro, H. / Ohkoshi, S. / Suemoto, T. et al. | 2009
- 154506
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Searching for solvent cavities via electron photodetachment: The ultrafast charge-transfer-to-solvent dynamics of sodide in a series of ether solventsLarsen, Molly C. / Schwartz, Benjamin J. et al. | 2009
- 154507
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Onset of the α-relaxation in the glass-forming solution LiCl–6H2O revealed by Brillouin scattering techniquesSantucci, S. C. / Comez, L. / Scarponi, F. / Monaco, G. / Verbeni, R. / Legrand, J.-F. / Masciovecchio, C. / Gessini, A. / Fioretto, D. et al. | 2009
- 154508
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Energy transport via coordination bondsKasyanenko, Valeriy M. / Lin, Zhiwei / Rubtsov, Grigory I. / Donahue, James P. / Rubtsov, Igor V. et al. | 2009
- 154701
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The internal energy of CO2 produced by the catalytic oxidation of CH3OH by O2 on polycrystalline platinumPeng, T. L. / Bernasek, S. L. et al. | 2009
- 154702
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Impact of surface charges on the solvation forces in confined colloidal solutionsGrandner, Stefan / Zeng, Yan / Klitzing, Regine v. / Klapp, Sabine H. L. et al. | 2009
- 154703
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First-principles calculations of adsorption and dehydrogenation of emph TYPE="1">trans-2-butene molecule on Pd(110) surfaceFu, Qiang et al. | 2009
- 154703
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First-principles calculations of adsorption and dehydrogenation of trans-2-butene molecule on Pd(110) surfaceFu, Qiang / Yang, Jinlong / Luo, Yi et al. | 2009
- 154704
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Size distributions of quantum islands on stepped substratesLiang, S. / Zhu, H. L. / Wang, W. et al. | 2009
- 154901
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Spin-flip processes of polarons by magnetic impurities in conjugated polymersZhao, Hui / Chen, Yu-Guang / Yao, Yao / Wu, Chang-Qin / Zhang, Xu-Ming / An, Zhong et al. | 2009
- 154902
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Interplay between writhe and knotting for swollen and compact polymersBaiesi, Marco / Orlandini, Enzo / Whittington, Stuart G. et al. | 2009
- 154903
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Rouse modes of self-avoiding flexible polymersPanja, Debabrata / Barkema, Gerard T. et al. | 2009
- 154904
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The glass transition of thin polymer films in relation to the interfacial dynamicsSerghei, A. / Tress, M. / Kremer, F. et al. | 2009
- 154905
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Nonlinear dielectric effect of dipolar fluidsSzalai, I. / Nagy, S. / Dietrich, S. et al. | 2009
- 154906
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Effect of exciton self-trapping and molecular conformation on photophysical properties of oligofluorenesSchumacher, Stefan / Ruseckas, Arvydas / Montgomery, Neil A. / Skabara, Peter J. / Kanibolotsky, Alexander L. / Paterson, Martin J. / Galbraith, Ian / Turnbull, Graham A. / Samuel, Ifor D. W. et al. | 2009
- 155101
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Assembly of viruses and the pseudo-law of mass actionMorozov, Alexander Yu. / Bruinsma, Robijn F. / Rudnick, Joseph et al. | 2009
- 155102
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Hole mobility and transport mechanisms in λ-DNAJakobsson, Mattias / Stafstro¨m, Sven et al. | 2009
- 155103
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Translational, rotational and internal dynamics of amyloid β-peptides (Aβ40 and Aβ42) from molecular dynamics simulationsBora, Ram Prasad / Prabhakar, Rajeev et al. | 2009
- 155104
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Homology recognition funnelLee, Dominic / Kornyshev, Alexei A. et al. | 2009
- 157101
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Comment on “Can existing models quantitatively describe the mixing behavior of acetone with water” [J. Chem. Phys. 130, 124516 (2009)]Kang, Myungshim / Perera, Aurelien / Smith, Paul E. et al. | 2009
- 157101
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Comment on "Can existing models quantitatively describe the mixing behavior of acetone with water" [J. Chem. Phys. emph TYPE="3">130, 124516 (2009)]Kang, Myungshim et al. | 2009
- 157102
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Response to “Comment on ‘Can existing models qualitatively describe the mixing behavior of acetone-water mixtures?’”Jedlovszky, Pa´l / Idrissi, Abdenacer / Jancso´, Ga´bor et al. | 2009
- 159901
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Erratum: “Orientation and alignment depolarization in OH(X 2Π)+Ar/He collisions” [J. Chem. Phys. 129, 074304 (2008)]Paterson, Grant / Marinakis, Sarantos / Costen, Matthew L. / McKendrick, Kenneth G. / Kłos, Jacek / Toboła, Robert et al. | 2009
- 159901
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Erratum: "Orientation and alignment depolarization in OH(X 2&Pgr;)+Ar-He collisions" [J. Chem. Phys. emph TYPE="3">129, 074304 (2008)]Paterson, Grant et al. | 2009
- 159902
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Erratum: "Viscoelastic properties of crystals" [J. Chem. Phys. emph TYPE="3">131, 024115 (2009)]Williams, Stephen R. et al. | 2009
- 159902
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Erratum: “Viscoelastic properties of crystals” [J. Chem. Phys. 131, 024115 (2009)]Williams, Stephen R. / Evans, Denis J. et al. | 2009
- 159903
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Erratum: “Phase diagram of Hertzian spheres” [J. Chem. Phys. 131, 044514 (2009)]Pa`mies, Josep C. / Cacciuto, Angelo / Frenkel, Daan et al. | 2009
- 159903
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Erratum: "Phase diagram of Hertzian spheres" [J. Chem. Phys. emph TYPE="3">131, 044514 (2009)]Pa`mies, Josep C. et al. | 2009
- 159905
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Publisher's Note: "Ion distribution around a charged rod in one and two component solvents: Preferential solvation and first order ionization phase transition" [J. Chem. Phys. emph TYPE="3">131, 094905 (2009)]Okamoto, Ryuichi et al. | 2009
- 159905
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Publisher’s Note: “Ion distribution around a charged rod in one and two component solvents: Preferential solvation and first order ionization phase transition” [J. Chem. Phys. 131, 094905 (2009)]Okamoto, Ryuichi / Onuki, Akira et al. | 2009