Binary mixtures of asymmetric continuous charge distributions: Molecular dynamics simulations and integral equations (English)
- New search for: Heyes, D. M.
- New search for: Rickayzen, G.
- New search for: Heyes, D. M.
- New search for: Rickayzen, G.
In:
The Journal of Chemical Physics
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142
, 7
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10
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2015
- Article (Journal) / Electronic Resource
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Title:Binary mixtures of asymmetric continuous charge distributions: Molecular dynamics simulations and integral equations
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Contributors:Heyes, D. M. ( author ) / Rickayzen, G. ( author )
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Published in:The Journal of Chemical Physics ; 142, 7 ; 10
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Publisher:
- New search for: AIP Publishing LLC
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Publication date:2015-02-21
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Size:10 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 142, Issue 7
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.
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Observation of the wavepacket dynamics on the 1B2(1Σu+) state of CS2 by sub-20 fs photoelectron imaging using 159 nm probe pulsesSpesyvtsev, R. / Horio, T. / Suzuki, Y.-I. / Suzuki, T. et al. | 2015
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Publisher’s Note: “Geometric pumping induced by shear flow in dilute liquid crystalline polymer solutions” [J. Chem. Phys. 142, 054903 (2015)]Yabunaka, Shunsuke / Hayakawa, Hisao et al. | 2015
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Comb-locked cavity ring-down spectrometerGatti, Davide / Sala, Tommaso / Gotti, Riccardo / Cocola, Lorenzo / Poletto, Luca / Prevedelli, Marco / Laporta, Paolo / Marangoni, Marco et al. | 2015
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Local hybrid functionals with orbital-free mixing functions and balanced elimination of self-interaction errorde Silva, Piotr / Corminboeuf, Clémence et al. | 2015
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Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-VMardirossian, Narbe / Head-Gordon, Martin et al. | 2015
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Improved modeling of two-dimensional transitions in dense phases on crystalline surfaces. Krypton–graphite systemUstinov, E. A. et al. | 2015
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Thermodynamics of fluid conduction through hydrophobic channel of carbon nanotubes: The exciting force for filling of nanotubes with polar and nonpolar fluidsSahu, Pooja / Ali, Sk. M. / Shenoy, K. T. et al. | 2015
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Vibrational energy flow in the villin headpiece subdomain: Master equation simulationsLeitner, David M. / Buchenberg, Sebastian / Brettel, Paul / Stock, Gerhard et al. | 2015
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Liquid drops on a surface: Using density functional theory to calculate the binding potential and drop profiles and comparing with results from mesoscopic modellingHughes, Adam P. / Thiele, Uwe / Archer, Andrew J. et al. | 2015
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Erratum: “Sub-terahertz spectroscopy reveals that proteins influence the properties of water at greater distances than previously detected” [J. Chem. Phys. 142, 055101 (2015)]Sushko, Oleksandr / Dubrovka, Rostyslav / Donnan, Robert S. et al. | 2015
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Annealed importance sampling with constant cooling rateGiovannelli, Edoardo / Cardini, Gianni / Gellini, Cristina / Pietraperzia, Giangaetano / Chelli, Riccardo et al. | 2015
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Influence of the van der Waals interaction in the dissociation dynamics of N2 on W(110) from first principlesMartin-Gondre, L. / Juaristi, J. I. / Blanco-Rey, M. / Díez Muiño, R. / Alducin, M. et al. | 2015
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Real-space quadrature: A convenient, efficient representation for multipole expansionsRogers, David M. et al. | 2015
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Correlation consistent basis sets for actinides. I. The Th and U atomsPeterson, Kirk A. et al. | 2015
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A localized momentum constraint for non-equilibrium molecular dynamics simulationsSmith, E. R. / Heyes, D. M. / Dini, D. / Zaki, T. A. et al. | 2015
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Theoretical study of a screened Hartree–Fock exchange potential using position-dependent atomic dielectric constantsShimazaki, Tomomi / Nakajima, Takahito et al. | 2015
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Improving the efficiency of branch-and-bound complete-search NMR assignment using the symmetry of molecules and spectraBernal, Andrés / Castillo, Andrés M. / González, Fabio / Patiny, Luc / Wist, Julien et al. | 2015
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Grafted nanoparticles as soft patchy colloids: Self-assembly versus phase separationMahynski, Nathan A. / Panagiotopoulos, Athanassios Z. et al. | 2015
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Crystallinity effects on scaling properties of photoinduced modes in silver nanoprismsNg, Ming-Yaw / Ho, I-Lin / Chang, Yia-Chung et al. | 2015
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Theoretical spectroscopic characterization at low temperatures of methyl hydroperoxide and three S-analogsDalbouha, S. / Senent, M. L. / Komiha, N. et al. | 2015
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Excited state non-adiabatic dynamics of pyrrole: A time-resolved photoelectron spectroscopy and quantum dynamics studyWu, Guorong / Neville, Simon P. / Schalk, Oliver / Sekikawa, Taro / Ashfold, Michael N. R. / Worth, Graham A. / Stolow, Albert et al. | 2015
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The electronic characterization of biphenylene—Experimental and theoretical insights from core and valence level spectroscopyLüder, Johann / de Simone, Monica / Totani, Roberta / Coreno, Marcello / Grazioli, Cesare / Sanyal, Biplab / Eriksson, Olle / Brena, Barbara / Puglia, Carla et al. | 2015
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The glass transition of polymers with different side-chain stiffness confined in free-standing thin filmsXie, Shi-Jie / Qian, Hu-Jun / Lu, Zhong-Yuan et al. | 2015
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Semiclassical quantization of nonadiabatic systems with hopping periodic orbitsFujii, Mikiya / Yamashita, Koichi et al. | 2015
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Binary mixtures of asymmetric continuous charge distributions: Molecular dynamics simulations and integral equationsHeyes, D. M. / Rickayzen, G. et al. | 2015
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Facilitating guest transport in clathrate hydrates by tuning guest-host interactionsMoudrakovski, Igor L. / Udachin, Konstantin A. / Alavi, Saman / Ratcliffe, Christopher I. / Ripmeester, John A. et al. | 2015
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Structural, bonding, and electronic properties of the hexagonal ferroelectric and paraelectric phases of LuMnO3 compound: A density functional theory studySousa, A. M. / Coutinho, W. S. / Lima, A. F. / Lalic, M. V. et al. | 2015
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Coexistence and interfacial properties of a triangle-well mimicking the Lennard-Jones fluid and a comparison with noble gasesBárcenas, M. / Reyes, Y. / Romero-Martínez, A. / Odriozola, G. / Orea, P. et al. | 2015
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Mechanisms for the inversion of chirality: Global reaction route mapping of stereochemical pathways in a probable chiral extraterrestrial molecule, 2-aminopropionitrileKaur, Ramanpreet / Vikas et al. | 2015
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Perturbations in vibrational diatomic spectra: Factorization of the molecular wave functionLefebvre, R. et al. | 2015
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Simulation studies on architecture dependence of unentangled polymer meltsXu, Xiaolei / Chen, Jizhong / An, Lijia et al. | 2015
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A guided-ion beam study of the collisions and reactions of I+ and I with I2Hause, Michael L. / Prince, Benjamin D. / Bemish, Raymond J. et al. | 2015
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Dynamical role of phosphorylation on serine/threonine-proline Pin1 substrates from constant force molecular dynamics simulationsVelazquez, Hector A. / Hamelberg, Donald et al. | 2015
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Cholesterics of colloidal helices: Predicting the macroscopic pitch from the particle shape and thermodynamic stateDussi, Simone / Belli, Simone / van Roij, René / Dijkstra, Marjolein et al. | 2015
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DFT study of Fe-Ni core-shell nanoparticles: Stability, catalytic activity, and interaction with carbon atom for single-walled carbon nanotube growthYang, Zhimin / Wang, Qiang / Shan, Xiaoye / Li, Wei-qi / Chen, Guang-hui / Zhu, Hongjun et al. | 2015
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Basis convergence of range-separated density-functional theoryFranck, Odile / Mussard, Bastien / Luppi, Eleonora / Toulouse, Julien et al. | 2015
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Para-hydrogen and helium cluster size distributions in free jet expansions based on Smoluchowski theory with kernel scalingKornilov, Oleg / Toennies, J. Peter et al. | 2015
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Chemical reactions induced by oscillating external fields in weak thermal environmentsCraven, Galen T. / Bartsch, Thomas / Hernandez, Rigoberto et al. | 2015