Ab initio molecular dynamics simulations reveal localization and time evolution dynamics of an excess electron in heterogeneous CO2–H2O systems (English)
- New search for: Liu, Ping
- New search for: Zhao, Jing
- New search for: Liu, Jinxiang
- New search for: Zhang, Meng
- New search for: Bu, Yuxiang
- New search for: Liu, Ping
- New search for: Zhao, Jing
- New search for: Liu, Jinxiang
- New search for: Zhang, Meng
- New search for: Bu, Yuxiang
In:
The Journal of Chemical Physics
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140
, 4
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11
;
2014
- Article (Journal) / Electronic Resource
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Title:Ab initio molecular dynamics simulations reveal localization and time evolution dynamics of an excess electron in heterogeneous CO2–H2O systems
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Contributors:Liu, Ping ( author ) / Zhao, Jing ( author ) / Liu, Jinxiang ( author ) / Zhang, Meng ( author ) / Bu, Yuxiang ( author )
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Published in:The Journal of Chemical Physics ; 140, 4 ; 11
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Publisher:
- New search for: American Institute of Physics
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Publication date:2014-01-28
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Size:11 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 140, Issue 4
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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Discrete dynamics versus analytic dynamicsToxvaerd, Søren et al. | 2014
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Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionalsLao, Ka Un / Herbert, John M. et al. | 2014
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Spin-filtering, giant magnetoresistance, rectifying and negative differential resistance effects in planar four-coordinate Fe complex with graphene nanoribbon electrodesZhao, P. / Wu, Q. H. / Liu, D. S. / Chen, G. et al. | 2014
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The influence of field-free orientation on the predissociation dynamics of the NaI moleculeZhao, Ze-Yu / Han, Yong-Chang / Yu, Jie / Cong, Shu-Lin et al. | 2014
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The far-infrared spectrum of azulene and isoquinoline and supporting anharmonic density functional theory calculations to high resolution spectroscopy of polycyclic aromatic hydrocarbons and derivativesGoubet, Manuel / Pirali, Olivier et al. | 2014
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Low-lying excited states and nonradiative processes of 9-methyl-2-aminopurineTrachsel, Maria A. / Lobsiger, Simon / Schär, Tobias / Leutwyler, Samuel et al. | 2014
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Polymer brushes: A controllable system with adjustable glass transition temperature of fragile glass formersXie, Shi-Jie / Qian, Hu-Jun / Lu, Zhong-Yuan et al. | 2014
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Communication: Ab initio simulations of hydrogen-bonded ferroelectrics: Collective tunneling and the origin of geometrical isotope effectsWikfeldt, K. T. / Michaelides, A. et al. | 2014
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Exciton dissociation at donor-acceptor heterojunctions: Dynamics using the collective effective mode representation of the spin-boson modelChenel, Aurélie / Mangaud, Etienne / Burghardt, Irene / Meier, Christoph / Desouter-Lecomte, Michèle et al. | 2014
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Hybrid Monte Carlo with non-uniform step sizeHolzgräfe, Christian / Bhattacherjee, Arnab / Irbäck, Anders et al. | 2014
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Unification of algorithms for minimum mode optimizationZeng, Yi / Xiao, Penghao / Henkelman, Graeme et al. | 2014
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Extending atomistic simulation timescale in solid/liquid systems: Crystal growth from solution by a parallel-replica dynamics and continuum hybrid methodLu, Chun-Yaung / Voter, Arthur F. / Perez, Danny et al. | 2014
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Electron ionization of open/closed chain isocarbonic molecules relevant in plasma processing: Theoretical cross sectionsPatel, Umang R. / Joshipura, K. N. / Kothari, Harshit N. / Pandya, Siddharth H. et al. | 2014
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A generalised vibronic-coupling Hamiltonian model for benzopyranJoubert-Doriol, Loïc / Lasorne, Benjamin / Lauvergnat, David / Meyer, Hans-Dieter / Gatti, Fabien et al. | 2014
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Size effect on order-disorder transition kinetics of FePt nanoparticlesZhang, Shuaidi / Qi, Weihong / Huang, Baiyun et al. | 2014
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New combination bands of N2O-CO2, N2O-OCS, and N2O-N2 complexes in the N2O ν1 regionRezaei, M. / Michaelian, K. H. / Moazzen-Ahmadi, N. et al. | 2014
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Molecular dynamics study of response of liquid N,N-dimethylformamide to externally applied electric field using a polarizable force fieldGao, Weimin / Niu, Haitao / Lin, Tong / Wang, Xungai / Kong, Lingxue et al. | 2014
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Magnetic properties of nano-scale hematite, α-Fe2O3, studied by time-of-flight inelastic neutron spectroscopyHill, Adrian H. / Jacobsen, Henrik / Stewart, J. Ross / Jiao, Feng / Jensen, Niels P. / Holm, Sonja L. / Mutka, Hannu / Seydel, Tilo / Harrison, Andrew / Lefmann, Kim et al. | 2014
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Communication: Fixed-node errors in quantum Monte Carlo: Interplay of electron density and node nonlinearitiesRasch, Kevin M. / Hu, Shuming / Mitas, Lubos et al. | 2014
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Comparing thermal wave function methods for multi-configuration time-dependent Hartree simulationsLorenz, U. / Saalfrank, P. et al. | 2014
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Dynamics of asymmetric binary glass formers. I. A dielectric and nuclear magnetic resonance spectroscopy studyKahlau, R. / Bock, D. / Schmidtke, B. / Rössler, E. A. et al. | 2014
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The importance of accurate adiabatic interaction potentials for the correct description of electronically nonadiabatic vibrational energy transfer: A combined experimental and theoretical study of NO(vGolibrzuch, Kai et al. | 2014
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Communication: An existence test for dividing surfaces without recrossingMullen, Ryan Gotchy / Shea, Joan-Emma / Peters, Baron et al. | 2014
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Data mining for materials design: A computational study of single molecule magnetDam, Hieu Chi / Pham, Tien Lam / Ho, Tu Bao / Nguyen, Anh Tuan / Nguyen, Viet Cuong et al. | 2014
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Ab initio molecular dynamics simulations reveal localization and time evolution dynamics of an excess electron in heterogeneous CO2–H2O systemsLiu, Ping / Zhao, Jing / Liu, Jinxiang / Zhang, Meng / Bu, Yuxiang et al. | 2014
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Vacuum ultraviolet photoionization of carbohydrates and nucleotidesShin, Joong-Won / Bernstein, Elliot R. et al. | 2014
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Crystal phases of soft spheres systems in a slab geometryAntlanger, Moritz / Doppelbauer, Günther / Mazars, Martial / Kahl, Gerhard et al. | 2014
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Extended Maxwell-Garnett-Mie formulation applied to size dispersion of metallic nanoparticles embedded in host liquid matrixBattie, Y. / Resano-Garcia, A. / Chaoui, N. / Zhang, Y. / En Naciri, A. et al. | 2014
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Configuration-dependent electronic and magnetic properties of graphene monolayers and nanoribbons functionalized with aryl groupsTian, Xiaoqing / Gu, Juan / Xu, Jian-bin et al. | 2014
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Quantitative study of fluctuation effects by fast lattice Monte Carlo simulations: Compression of grafted homopolymersZhang, Pengfei / Wang, Qiang et al. | 2014
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Perspective: Crystal structure prediction at high pressuresWang, Yanchao / Ma, Yanming et al. | 2014
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A practical perspective on the implementation of hyperdynamics for accelerated simulationKim, Woo Kyun / Falk, Michael L. et al. | 2014
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Dispersion potential between three-bodies with arbitrary electric multipole polarizabilities: Molecular QED theorySalam, A. et al. | 2014
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Interplay of radiative and nonradiative transitions in surface hopping with radiation-molecule interactionsBajo, Juan José / Granucci, Giovanni / Persico, Maurizio et al. | 2014
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Density fitting for three-electron integrals in explicitly correlated electronic structure theoryWomack, James C. / Manby, Frederick R. et al. | 2014
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Mixed quantum/classical calculations of total and differential elastic and rotationally inelastic scattering cross sections for light and heavy reduced masses in a broad range of collision energiesSemenov, Alexander / Babikov, Dmitri et al. | 2014
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Comparison of classical and quantal calculations of helium three-body recombinationPérez-Ríos, Jesús / Ragole, Steve / Wang, Jia / Greene, Chris H. et al. | 2014
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Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbonsOyeyemi, Victor B. / Krisiloff, David B. / Keith, John A. / Libisch, Florian / Pavone, Michele / Carter, Emily A. et al. | 2014
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Synthesis and spectroscopy of cyanotriacetylene (HC7N) in solid argonCouturier-Tamburelli, I. / Piétri, N. / Crépin, C. / Turowski, M. / Guillemin, J.-C. / Kołos, R. et al. | 2014
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Anomalous thermal contraction of the first coordination shell in metallic alloy liquidsGangopadhyay, A. K. / Blodgett, M. E. / Johnson, M. L. / McKnight, J. / Wessels, V. / Vogt, A. J. / Mauro, N. A. / Bendert, J. C. / Soklaski, R. / Yang, L. et al. | 2014
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Does shear viscosity relaxation control the dynamics of critical fluctuations in polystyrene–cyclohexane?Mirzaev, Sirojiddin Z. / Kaatze, Udo et al. | 2014
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On the geometry of surface stressRossi, G. C. / Testa, M. et al. | 2014
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Pressure induced ionic-superionic transition in silver iodide at ambient temperatureHan, Y. H. / Wang, H. B. / Troyan, I. A. / Gao, C. X. / Eremets, M. I. et al. | 2014
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Theoretical estimation of the optical bandgap in a series of poly(aryl-ethynylene)s: A DFT studyGranadino-Roldán, José M. / Garzón, Andrés / Moral, Mónica / García, Gregorio / Peña-Ruiz, Tomás / Paz Fernández-Liencres, M. / Navarro, Amparo / Fernández-Gómez, Manuel et al. | 2014
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Positron interactions with water–total elastic, total inelastic, and elastic differential cross section measurementsTattersall, Wade / Chiari, Luca / Machacek, J. R. / Anderson, Emma / White, Ron D. / Brunger, M. J. / Buckman, Stephen J. / Garcia, Gustavo / Blanco, Francisco / Sullivan, James P. et al. | 2014
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Communication: State mixing by spin-orbit coupling in the anionic chloroiodine dissociationsXia, L. / Wang, X.-D. / Xuan, C.-J. / Zeng, X.-J. / Li, H.-K. / Tian, S. X. / Pan, Y. / Lau, K.-C. et al. | 2014
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Near-field optical effect of a core-shell nanostructure in proximity to a flat surfaceCui, Wenping / Li, Mingda / Dai, Zuyang / Meng, Qingping / Zhu, Yimei et al. | 2014
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Vibrational optical activity of chiral carbon nanoclusters treated by a generalized π-electron methodNagy, Péter R. / Surján, Péter R. / Szabados, Ágnes et al. | 2014
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Trajectory surface hopping study of the O(3P) + C2H2 reaction dynamics: Effect of collision energy on the extent of intersystem crossingRajak, Karunamoy / Maiti, Biswajit et al. | 2014
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Hydrogen bonding induced proton exchange reactions in dense D2-NH3 and D2-CH4 mixturesBorstad, Gustav M. / Yoo, Choong-Shik et al. | 2014
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Microscopic dynamics perspective on the relationship between Poisson's ratio and ductility of metallic glassesNgai, K. L. / Wang, Li-Min / Liu, Riping / Wang, W. H. et al. | 2014
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Effect of thermal motion on catalytic activity of nanoparticles in polar solventBonnet, Nicéphore / Sugino, Osamu / Otani, Minoru et al. | 2014
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Statistical and hydrodynamic properties of double-ring polymers with a fixed linking number between twin ringsUehara, Erica / Deguchi, Tetsuo et al. | 2014
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Three-dimensional patchy lattice model: Ring formation and phase separationTavares, J. M. / Almarza, N. G. / Telo da Gama, M. M. et al. | 2014
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Structural changes of water in poly(vinyl alcohol) hydrogel during dehydrationKudo, Kushi / Ishida, Junichi / Syuu, Gika / Sekine, Yurina / Ikeda-Fukazawa, Tomoko et al. | 2014
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On the nature of long range electronic coupling in a medium: Distance and orientational dependence for chromophores in molecular aggregatesLock, Maximilian P. E. / Andrews, David L. / Jones, Garth A. et al. | 2014
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Dramatic changes in electronic structure revealed by fractionally charged nucleiCohen, Aron J. / Mori-Sánchez, Paula et al. | 2014
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Mutual neutralization of atomic rare-gas cations (Ne+, Ar+, Kr+, Xe+) with atomic halide anions (Cl−, Br−, I−)Shuman, Nicholas S. / Miller, Thomas M. / Johnsen, Rainer / Viggiano, Albert A. et al. | 2014
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Line-narrowing effects in the near-infrared spectrum of water and precision determination of spectroscopic parametersAmodio, Pasquale / Moretti, Luigi / Castrillo, Antonio / Gianfrani, Livio et al. | 2014
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Nonadiabatic calculations of ultraviolet absorption cross section of sulfur monoxide: Isotopic effects on the photodissociation reactionDanielache, Sebastian O. / Tomoya, Suzuki / Kondorsky, Alexey / Tokue, Ikuo / Nanbu, Shinkoh et al. | 2014
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Rotational defects in cyclotrimethylene trinitramine (RDX) crystalsPal, A. / Picu, R. C. et al. | 2014
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Dependence of adsorption-induced structural transition on framework structure of porous coordination polymersNumaguchi, Ryohei / Tanaka, Hideki / Watanabe, Satoshi / Miyahara, Minoru T. et al. | 2014
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Thermodynamic ground state of MgB6 predicted from first principles structure search methodsWang, Hui / LeBlanc, K. A. / Gao, Bo / Yao, Yansun et al. | 2014
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Tuning spin transport properties and molecular magnetoresistance through contact geometryUlman, Kanchan / Narasimhan, Shobhana / Delin, Anna et al. | 2014
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Communication: Four-component density matrix renormalization groupKnecht, Stefan / Legeza, Örs / Reiher, Markus et al. | 2014
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Communication: Overcoming the root search problem in complex quantum trajectory calculationsZamstein, Noa / Tannor, David J. et al. | 2014
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First principles molecular dynamics without self-consistent field optimizationSouvatzis, Petros / Niklasson, Anders M. N. et al. | 2014
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Dissociation of internal energy-selected methyl bromide ion revealed from threshold photoelectron-photoion coincidence velocity imagingTang, Xiaofeng / Zhou, Xiaoguo / Sun, Zhongfa / Liu, Shilin / Liu, Fuyi / Sheng, Liusi / Yan, Bing et al. | 2014
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Matrix-isolation and computational study of the HXeY⋯H2O complexes (Y = Cl, Br, and I)Tsuge, Masashi / Berski, Sławomir / Räsänen, Markku / Latajka, Zdzisław / Khriachtchev, Leonid et al. | 2014
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Equation of state in the generalized density scaling regime studied from ambient to ultra-high pressure conditionsGrzybowski, A. / Koperwas, K. / Paluch, M. et al. | 2014
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Revisiting density functionals for the primitive model of electric double layersJiang, Jian / Cao, Dapeng / Henderson, Douglas / Wu, Jianzhong et al. | 2014
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Effect of internal noise on the oscillation of N2O decomposition over Cu-ZSM-5 zeolites using a stochastic descriptionLiu, Fuliang / Li, Yaping / Sun, Xiaoming et al. | 2014
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Line coupling effects in the isotropic Raman spectra of N2: A quantum calculation at room temperatureThibault, Franck / Boulet, Christian / Ma, Qiancheng et al. | 2014
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An ab initio investigation of the ground and low-lying singlet and triplet electronic states of XNO2 and XONO (X = Cl, Br, and I)Peterson, Kirk A. / Francisco, Joseph S. et al. | 2014
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Understanding the length dependence of molecular junction thermopowerKarlström, Olov / Strange, Mikkel / Solomon, Gemma C. et al. | 2014
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A density functional theory model of mechanically activated silyl ester hydrolysisPill, Michael F. / Schmidt, Sebastian W. / Beyer, Martin K. / Clausen-Schaumann, Hauke / Kersch, Alfred et al. | 2014
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Diffusivity anomaly in modified Stillinger-Weber liquidsSengupta, Shiladitya / Vasisht, Vishwas V. / Sastry, Srikanth et al. | 2014
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The solvation radius of silicate melts based on the solubility of noble gases and scaled particle theoryOttonello, Giulio / Richet, Pascal et al. | 2014
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Water confinement in nanoporous silica materialsRenou, Richard / Szymczyk, Anthony / Ghoufi, Aziz et al. | 2014
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Diameter-selective alignment of carbon nanotubes on Si(001) stepped surfacesEnkhtaivan, Batnyam / Yoshimura, Masahide / Iwata, Jun-Ichi / Oshiyama, Atsushi et al. | 2014
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Note: Charge transfer in a hydrated peptide group is determined mainly by its intrinsic hydrogen-bond energeticsMirkin, Noemi G. / Krimm, Samuel et al. | 2014
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Communication: Three-dimensional model for phonon confinement in small particles: Quantitative bandshape analysis of size-dependent Raman spectra of nanodiamondsKorepanov, Vitaly I. / Witek, Henryk / Okajima, Hajime / Ōsawa, Eiji / Hamaguchi, Hiro-o et al. | 2014
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Approaching the complete basis set limit of CCSD(T) for large systems by the third-order incremental dual-basis set zero-buffer F12 methodZhang, Jun / Dolg, Michael / 张鋆 et al. | 2014
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Cascading and local-field effects in non-linear optics revisited: A quantum-field picture based on exchange of photonsBennett, Kochise / Mukamel, Shaul et al. | 2014
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N1s and O1s double ionization of the NO and N2O moleculesHedin, L. / Tashiro, M. / Linusson, P. / Eland, J. H. D. / Ehara, M. / Ueda, K. / Zhaunerchyk, V. / Karlsson, L. / Pernestål, K. / Feifel, R. et al. | 2014
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Quantum and quasi-classical dynamics of the OH + CO → H + CO2 reaction on a new permutationally invariant neural network potential energy surfaceLi, Jun / Chen, Jun / Zhang, Dong H. / Guo, Hua et al. | 2014
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UV-vis spectra of singlet state cationic polycyclic aromatic hydrocarbons: Time-dependent density functional theory studyDominikowska, Justyna / Domagala, Malgorzata / Palusiak, Marcin et al. | 2014
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Molecular dynamics simulation of the deposition process of cold Ag-clusters under different landing conditionsThaler, Philipp / Volk, Alexander / Ratschek, Martin / Koch, Markus / Ernst, Wolfgang E. et al. | 2014
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Epitaxial growth of CeO2(111) film on Ru(0001): Scanning tunneling microscopy (STM) and x-ray photoemission spectroscopy (XPS) studyHasegawa, Tomo / Shahed, Syed Mohammad Fakruddin / Sainoo, Yasuyuki / Beniya, Atsushi / Isomura, Noritake / Watanabe, Yoshihide / Komeda, Tadahiro et al. | 2014
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Green's function for a spherical dielectric discontinuity and its application to simulationLinse, Per / Lue, Leo et al. | 2014
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Melting of “non-magic” argon clusters and extrapolation to the bulk limitSenn, Florian / Wiebke, Jonas / Schumann, Ole / Gohr, Sebastian / Schwerdtfeger, Peter / Pahl, Elke et al. | 2014
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Molecular dispersion energy parameters for alkali and halide ions in aqueous solutionReiser, S. / Deublein, S. / Vrabec, J. / Hasse, H. et al. | 2014
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The importance of accurate adiabatic interaction potentials for the correct description of electronically nonadiabatic vibrational energy transfer: A combined experimental and theoretical study of NO(v = 3) collisions with a Au(111) surfaceGolibrzuch, Kai / Shirhatti, Pranav R. / Rahinov, Igor / Kandratsenka, Alexander / Auerbach, Daniel J. / Wodtke, Alec M. / Bartels, Christof et al. | 2014
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Photosensitive surfactants: Micellization and interaction with DNAZakrevskyy, Yuriy / Roxlau, Julian / Brezesinski, Gerald / Lomadze, Nino / Santer, Svetlana et al. | 2014
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Interaction of photosensitive surfactant with DNA and poly acrylic acidZakrevskyy, Yuriy / Cywinski, Piotr / Cywinska, Magdalena / Paasche, Jens / Lomadze, Nino / Reich, Oliver / Löhmannsröben, Hans-Gerd / Santer, Svetlana et al. | 2014