Ab initio investigation of structure, stability, thermal behavior, bonding, and infrared spectra of ionized water cluster (H2O)6+ (English)
- New search for: Liu, Lei
- New search for: Hu, Cui-E
- New search for: Tang, Mei
- New search for: Chen, Xiang-Rong
- New search for: Cai, Ling-Cang
- New search for: Liu, Lei
- New search for: Hu, Cui-E
- New search for: Tang, Mei
- New search for: Chen, Xiang-Rong
- New search for: Cai, Ling-Cang
In:
The Journal of Chemical Physics
;
145
, 15
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10
;
2016
- Article (Journal) / Electronic Resource
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Title:Ab initio investigation of structure, stability, thermal behavior, bonding, and infrared spectra of ionized water cluster (H2O)6+
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Contributors:Liu, Lei ( author ) / Hu, Cui-E ( author ) / Tang, Mei ( author ) / Chen, Xiang-Rong ( author ) / Cai, Ling-Cang ( author )
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Published in:The Journal of Chemical Physics ; 145, 15 ; 10
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Publisher:
- New search for: AIP Publishing LLC
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Publication date:2016-10-21
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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 145, 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.
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Spin-orbit coupling with approximate equation-of-motion coupled-cluster method for ionization potential and electron attachmentCao, Zhanli / Wang, Fan / Yang, Mingli et al. | 2016
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Kondo screening and spin excitation in few-layer CoPc molecular assembly stacking on Pb(111) surface: A DFT+HEOM studyWang, Yu / Zheng, Xiao / Yang, Jinlong et al. | 2016
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Infrared spectral identification of the Criegee intermediate (CH3)2COOWang, Yi-Ying / Chung, Chao-Yu / Lee, Yuan-Pern et al. | 2016
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Molecular model for chirality phenomenaLatinwo, Folarin / Stillinger, Frank H. / Debenedetti, Pablo G. et al. | 2016
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Coverage-dependent structural phase transformations in the adsorption of pentacene on an aperiodically modulated Cu filmLahti, M. / Pussi, K. / Smerdon, J. A. / Young, K. M. / Sharma, H. R. / McGrath, R. et al. | 2016
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Sensitivity measurement of a cantilever-based surface stress sensorHaag, Ann-Lauriene / Schumacher, Zeno / Grutter, Peter et al. | 2016
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Five dimensional binary hard hypersphere mixtures: A Monte Carlo studyBishop, Marvin / Whitlock, Paula A. et al. | 2016
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Elastic X-ray scattering from state-selected moleculesNorthey, Thomas / Moreno Carrascosa, Andrés / Schäfer, Steffen / Kirrander, Adam et al. | 2016
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On the calculation of solubilities via direct coexistence simulations: Investigation of NaCl aqueous solutions and Lennard-Jones binary mixturesEspinosa, J. R. / Young, J. M. / Jiang, H. / Gupta, D. / Vega, C. / Sanz, E. / Debenedetti, P. G. / Panagiotopoulos, A. Z. et al. | 2016
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Thermodynamic balance of perylene self-assembly on Ag(110)Bobrov, Kirill / Kalashnyk, Nataliya / Guillemot, Laurent et al. | 2016
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Communication: A multiscale Bayesian inference approach to analyzing subdiffusion in particle trajectoriesHinsen, Konrad / Kneller, Gerald R. et al. | 2016
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Statistical field theory description of inhomogeneous polarizable soft matterMartin, Jonathan M. / Li, Wei / Delaney, Kris T. / Fredrickson, Glenn H. et al. | 2016
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Development of an interatomic potential for the simulation of defects, plasticity, and phase transformations in titaniumMendelev, M. I. / Underwood, T. L. / Ackland, G. J. et al. | 2016
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Improved evolutionary algorithm for the global optimization of clusters with competing attractive and repulsive interactionsCruz, S. M. A. / Marques, J. M. C. / Pereira, F. B. et al. | 2016
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Ab initio investigation of structure, stability, thermal behavior, bonding, and infrared spectra of ionized water cluster (H2O)6+Liu, Lei / Hu, Cui-E / Tang, Mei / Chen, Xiang-Rong / Cai, Ling-Cang et al. | 2016
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Replica exchange enveloping distribution sampling (RE-EDS): A robust method to estimate multiple free-energy differences from a single simulationSidler, Dominik / Schwaninger, Arthur / Riniker, Sereina et al. | 2016
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Accelerating the search for global minima on potential energy surfaces using machine learningCarr, S. F. / Garnett, R. / Lo, C. S. et al. | 2016
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Photoelectron spectroscopic study of carbon aluminum hydride cluster anionsZhang, Xinxing / Wang, Haopeng / Ganteför, Gerd / Eichhorn, Bryan W. / Kiran, Boggavarapu / Bowen, Kit H. et al. | 2016
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Miming the cancer-immune system competition by kinetic Monte Carlo simulationsBianca, Carlo / Lemarchand, Annie et al. | 2016
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Fast, accurate 2D-MR relaxation exchange spectroscopy (REXSY): Beyond compressed sensingBai, Ruiliang / Benjamini, Dan / Cheng, Jian / Basser, Peter J. et al. | 2016
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New insights into the Mo/Cu(In,Ga)Se2 interface in thin film solar cells: Formation and properties of the MoSe2 interfacial layerKlinkert, T. / Theys, B. / Patriarche, G. / Jubault, M. / Donsanti, F. / Guillemoles, J.-F. / Lincot, D. et al. | 2016
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Silicon 1s near edge X-ray absorption fine structure spectroscopy of functionalized silicon nanocrystalsRitchie, A. / Cao, W. / Dasog, M. / Purkait, T. K. / Senger, C. / Hu, Y. F. / Xiao, Q. F. / Veinot, J. G. C. / Urquhart, S. G. et al. | 2016
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Why many polymers are so fragile: A new perspectiveDalle-Ferrier, C. / Kisliuk, A. / Hong, L. / Carini, G. / D’Angelo, G. / Alba-Simionesco, C. / Novikov, V. N. / Sokolov, A. P. et al. | 2016
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Multi-mode heterodyned 5th-order infrared spectroscopyLeger, Joel D. / Varner, Clyde / Rubtsov, Igor V. et al. | 2016
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Effect of the surface charge distribution on the fluid phase behavior of charged colloids and proteinsBlanco, Marco A. / Shen, Vincent K. et al. | 2016
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General theory for environmental effects on (vertical) electronic excitation energiesSchwabe, Tobias et al. | 2016
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Collective concerted motion in a molecular adlayer visualized through the surface diffusion of isolated vacanciesUrban, Christian / Otero, Roberto / Écija, David / Trelka, Marta / Martín, Nazario / Gallego, José M. / Miranda, Rodolfo et al. | 2016
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Comment on “Communication: Simple and accurate uniform electron gas correlation energy for the full range of densities” [J. Chem. Phys. 145, 021101 (2016)]Karasiev, Valentin V. et al. | 2016
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Structure and dynamics of aqueous solutions from PBE-based first-principles molecular dynamics simulationsPham, Tuan Anh / Ogitsu, Tadashi / Lau, Edmond Y. / Schwegler, Eric et al. | 2016
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Domain overlap matrices from plane-wave-based methods of electronic structure calculationGolub, Pavlo / Baranov, Alexey I. et al. | 2016
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Perspective: Ultracold molecules and the dawn of cold controlled chemistryBalakrishnan, N. et al. | 2016
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Monte Carlo explicitly correlated second-order many-body perturbation theoryJohnson, Cole M. / Doran, Alexander E. / Zhang, Jinmei / Valeev, Edward F. / Hirata, So et al. | 2016
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Towards understanding photomigration: Insights from atomistic simulations of azopolymer films explicitly including light-induced isomerization dynamicsBöckmann, Marcus / Doltsinis, Nikos L. et al. | 2016
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Understanding decomposition and encapsulation energies of structure I and II clathrate hydratesAlavi, Saman / Ohmura, Ryo et al. | 2016
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Structure and dynamics of liquid CS2: Going from ambient to elevated pressure conditionsSkarmoutsos, Ioannis / Mossa, Stefano / Samios, Jannis et al. | 2016
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Theoretical predictions on efficiency of bi-exciton formation and dissociation in chiral carbon nanotubesKryjevski, Andrei / Gifford, Brendan / Kilina, Svetlana / Kilin, Dmitri et al. | 2016
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On the origin of multiexponential fluorescence decays from 2-aminopurine-labeled dinucleotidesRemington, Jacob M. / Philip, Abbey M. / Hariharan, Mahesh / Kohler, Bern et al. | 2016
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Properties of iron sulfide, hydrosulfide, and mixed sulfide/hydrosulfide cluster anions through photoelectron spectroscopy and density functional theory calculationsYin, Shi / Bernstein, Elliot R. et al. | 2016
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Chebyshev polynomial filtered subspace iteration in the discontinuous Galerkin method for large-scale electronic structure calculationsBanerjee, Amartya S. / Lin, Lin / Hu, Wei / Yang, Chao / Pask, John E. et al. | 2016
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Translocation is a nonequilibrium process at all stages: Simulating the capture and translocation of a polymer by a nanoporeVollmer, Sarah C. / de Haan, Hendrick W. et al. | 2016
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Molecular and electronic structures of cerium and cerium suboxide clustersKafader, Jared O. / Topolski, Josey E. / Jarrold, Caroline Chick et al. | 2016
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Molecular modeling and assignment of IR spectra of the hydrated excess proton in isotopically dilute waterBiswas, Rajib / Carpenter, William / Voth, Gregory A. / Tokmakoff, Andrei et al. | 2016
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A fast, open source implementation of adaptive biasing potentials uncovers a ligand design strategy for the chromatin regulator BRD4Dickson, Bradley M. / de Waal, Parker W. / Ramjan, Zachary H. / Xu, H. Eric / Rothbart, Scott B. et al. | 2016
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Preparation of a selected high vibrational energy level of isolated moleculesPerreault, William E. / Mukherjee, Nandini / Zare, Richard N. et al. | 2016
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Novel mixture model for the representation of potential energy surfacesPham, Tien Lam / Kino, Hiori / Terakura, Kiyoyuki / Miyake, Takashi / Dam, Hieu Chi et al. | 2016