X^- (X = O, S) Ions in Alkali Halide Lattices through Density Functional Calculations. 1. Substitutional Defect Models (English)
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In:
JOURNAL OF PHYSICAL CHEMISTRY B
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110
, 16
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8204-8212
;
2006
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ISSN:
- Article (Journal) / Print
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Title:X^- (X = O, S) Ions in Alkali Halide Lattices through Density Functional Calculations. 1. Substitutional Defect Models
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Contributors:Stevens, F. ( author ) / Vrielinck, H. ( author ) / Van Speybroeck, V. ( author ) / Pauwels, E. ( author ) / Callens, F. ( author ) / Waroquier, M. ( author )
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Published in:JOURNAL OF PHYSICAL CHEMISTRY B ; 110, 16 ; 8204-8212
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Publisher:
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Publication date:2006-01-01
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Size:9 pages
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ISSN:
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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: 541 / 540
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© Metadata Copyright the British Library Board and other contributors. All rights reserved.
Table of contents – Volume 110, Issue 16
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.
- 5225
-
Tribute to John C. LightBacic, Z. et al. | 2006
- 5227
-
Some Comments from John C. LightLight, J.C. et al. | 2006
- 5228
-
Graduate Students and Postdoctoral Associates of John C. Light| 2006
- 5229
-
Curriculum Vitae of John C. Light| 2006
- 5230
-
Publications of John C. Light| 2006
- 5235
-
Low-Dimensional Manifolds in Reaction-Diffusion Equations. 1. Fundamental AspectsDavis, M.J. et al. | 2006
- 5257
-
Low-Dimensional Manifolds in Reaction-Diffusion Equations. 2. Numerical Analysis and Method DevelopmentDavis, M.J. et al. | 2006
- 5273
-
Ab Initio Treatment of the Chemical Reaction Precursor Complex Cl(2P)-HF. 1. Three-Dimensional Diabatic Potential Energy SurfacesFishchuk, A.V. et al. | 2006
- 5280
-
Ab Initio Treatment of the Chemical Reaction Precursor Complex Cl(2P)-HF. 2. Bound States and Infrared SpectrumFishchuk, A.V. et al. | 2006
- 5289
-
Quantum Mechanical Study of the Correlation of Attack and Recoil Angles for the Cl + H2 Reaction Using the Stereodirected and Discrete Variable Representations on Two Potential Energy SurfacesSkouteris, D. et al. | 2006
- 5295
-
A Nested Molecule-Independent Neural Network Approach for High-Quality Potential FitsManzhos, S. et al. | 2006
- 5305
-
Quantum Statistical Study of O + O2 Isotopic Exchange Reactions: Cross Sections and Rate ConstantsLin, S.Y. et al. | 2006
- 5312
-
Quantum Molecular Dynamics Study of the Reaction of O2 with HOCOYu, H.-G. et al. | 2006
- 5317
-
Assignment and Extraction of Dynamics of a Small Molecule with a Complex Vibrational Spectrum: ThiophosgeneJung, C. et al. | 2006
- 5326
-
Structural Transitions and Melting in LJ74-78 Lennard-Jones Clusters from Adaptive Exchange Monte Carlo SimulationsMandelshtam, V.A. et al. | 2006
- 5333
-
A Self-Consistent Field Quantum Hydrodynamic Approach for Molecular ClustersDerrickson, S.W. et al. | 2006
- 5342
-
Photochemical Processes Induced by Vibrational Overtone Excitations: Dynamics Simulations for cis-HONO, trans-HONO, HNO3, and HNO3-H2OMiller, Y. et al. | 2006
- 5355
-
Molecular Dynamics Simulation of Laser Desorption of a Fragment of Protein Kinase A from Two MALDI MatricesWang, C. et al. | 2006
- 5361
-
Time-Dependent Sensitivity Analysis of Biological Networks: Coupled MAPK and PI3K Signal Transduction PathwaysHu, D. et al. | 2006
- 5371
-
Photodissociation of HBr. 1. Electronic Structure, Photodissociation Dynamics, and Vector Correlation CoefficientsSmolin, A.G. et al. | 2006
- 5379
-
Photodissociation of Cyclobutyl Bromide at 234 nm Studied Using Velocity Map ImagingLiu, Y. et al. | 2006
- 5386
-
Hyperfine Coupling Constants of the Azafullerenes C19N, C59N, C69N, and C75NSchrier, J. et al. | 2006
- 5391
-
Excited States of Weakly Bound Bosonic Clusters: Discrete Variable Representation and Quantum Monte CarloNightingale, M.P. et al. | 2006
- 5395
-
Calculating Multidimensional Discrete Variable Representations from Cubature FormulasDegani, I. et al. | 2006
- 5411
-
Water Dimers in the Atmosphere III: Equilibrium Constant from a Flexible PotentialScribano, Y. et al. | 2006
- 5420
-
Comparison of Perturbative and Variational Treatments of Molecular Vibrations: Application to the Vibrational Spectrum of HFCO up to 8000 cm-1Iung, C. et al. | 2006
- 5430
-
Tunneling Splitting of Energy Levels and Rotational Constants in the Vinyl Radical C2H3Mil'nikov, G.V. et al. | 2006
- 5436
-
Coupled-States Statistical Investigation of Vibrational and Rotational Relaxation of OH(2P) by Collisions with Atomic HydrogenAtahan, S. et al. | 2006
- 5446
-
Zero-Point Energy Constraint in Quasi-classical Trajectory CalculationsXie, Z. et al. | 2006
- 5450
-
Photoelectron Spectra of Arn(IHI)- (n = 0-6, 12, 20), a Theoretical StudyLopez, J.G. et al. | 2006
- 5458
-
Interactions of 2P Atoms with Closed-Shell Diatomic Molecules: Alternative Diabatic Representations for the Electronic AnisotropyGrinev, T.A. et al. | 2006
- 5464
-
Ab Initio Calculation of the Low-Lying Vibrational States of C2H2(~A) in Full DimensionalityRheinecker, J. et al. | 2006
- 5468
-
HOCl Ro-Vibrational Bound-State Calculations for Nonzero Total Angular MomentumZhang, H. et al. | 2006
- 5475
-
Fully Quantum Rovibrational Calculation of the He(H2) Bound and Resonance StatesXiao, Y. et al. | 2006
- 5481
-
Variational Reduced-Density-Matrix Theory Applied to the Potential Energy Surfaces of Carbon Monoxide in the Presence of Electric FieldsGidofalvi, G. et al. | 2006
- 5487
-
Rovibrational Structures in Floppy Triatomics: Distributed Gaussian Functions Treatment for the Ne2H- SystemBaccarelli, I. et al. | 2006
- 5495
-
Bessel-Zernike Discrete Variable Representation BasisCerjan, C. et al. | 2006
- 5499
-
Ro-Vibrational States of Triplet H2D+Alijah, A. et al. | 2006
- 5504
-
General Laser Interaction Theory in Atom-Diatom Systems for Both Adiabatic and Nonadiabatic CasesLi, X. et al. | 2006
- 5513
-
A Test of the Continuous Configuration Time-Dependent Self-Consistent Field (CC-TDSCF) Method on the H + CH4 ReactionZhang, L. et al. | 2006
- 5520
-
Six-Dimensional Potential Energy Surface and Rovibrational Energies of the HCCN Radical in the Ground Electronic StateMladenovic, M. et al. | 2006
- 5530
-
Quantum Trajectory Dynamics in Arbitrary CoordinatesRassolov, V.A. et al. | 2006
- 5537
-
Vibrational Properties of Disordered Mono- and Bilayers of Physisorbed Sulfur Hexafluoride on Au(111)Rosenbaum, A.W. et al. | 2006
- 5542
-
Theoretical Study of the Complex-Forming CH + H2 -> CH2 + H ReactionMayneris, J. et al. | 2006
- 5549
-
Ab Initio Molecular Dynamics with Discrete Variable Representation Basis Sets: Techniques and Application to Liquid WaterLee, H.-S. et al. | 2006
- 5561
-
Theory of Diatomic Molecules in an External Electromagnetic Field from First Quantum Mechanical PrinciplesSindelka, M. et al. | 2006
- 8171
-
Theoretical Investigation of the Structure and Coverage of the Si(111)−OCH3 SurfaceSolares, Santiago D. / Michalak, David J. / Goddard, William A. / Lewis, Nathan S. et al. | 2006
- 8176
-
On the Nonequilibrium Thermodynamics of Large Departures from Butler−Volmer Behaviorde Miguel, Rodrigo et al. | 2006
- 8179
-
Conformational Equilibrium of Bis(trifluoromethanesulfonyl) Imide Anion of a Room-Temperature Ionic Liquid: Raman Spectroscopic Study and DFT CalculationsFujii, Kenta / Fujimori, Takao / Takamuku, Toshiyuki / Kanzaki, Ryo / Umebayashi, Yasuhiro / Ishiguro, Shin-ichi et al. | 2006
- 8184
-
2H NMR Evidence for the Formation of Random Mesh Phases in Nonionic Surfactant−Water SystemsBaciu, Magdalena / Olsson, Ulf / Leaver, Marc S. / Holmes, Michael C. et al. | 2006
- 8188
-
Molecular Conformations of Protonated Dipropylamine in AlPO4-11, AlPO4-31, SAPO-34, and AlPO4-41 Molecular SievesHan, Bada / Shin, Chae-Ho / Cox, Paul A. / Hong, Suk Bong et al. | 2006
- 8194
-
Formation of a Three-Dimensional Microstructure of Fe3O4−Poly(vinyl alcohol) Composite by Evaporating the Hydrosol under a Magnetic FieldAbu-Much, R. / Meridor, U. / Frydman, A. / Gedanken, A. et al. | 2006
- 8204
-
X- (X = O, S) Ions in Alkali Halide Lattices through Density Functional Calculations. 1. Substitutional Defect ModelsStevens, F. / Vrielinck, H. / Van Speybroeck, V. / Pauwels, E. / Callens, F. / Waroquier, M. et al. | 2006
- 8213
-
X- (X = O, S, Se) Ions in Alkali Halide Lattices through Density Functional Calculations. 2. Interstitial Defect ModelsVan Speybroeck, V. / Stevens, F. / Pauwels, E. / Vrielinck, H. / Callens, F. / Waroquier, M. et al. | 2006
- 8219
-
Low-Temperature Anomalies of Two-Photon Absorption in In2O3 Nanocrystals Incorporated into PMMA MatrixesKityk, I. V. / Liu, Qingsheng / Sun, Zhaoyong / Fang, Jiye et al. | 2006
- 8223
-
Radical Ions of alpha,alpha'-Bis(diphenylamino)-capped Oligothiophenes: A Combined Spectroelectrochemical and Theoretical StudyRohde, D. / Dunsch, L. / Tabet, A. / Hartmann, H. / Fabian, J. et al. | 2006
- 8223
-
Radical Ions of α,α‘-Bis(diphenylamino)-capped Oligothiophenes: A Combined Spectroelectrochemical and Theoretical StudyRohde, Dirk / Dunsch, Lothar / Tabet, Ahacine / Hartmann, Horst / Fabian, Jürgen et al. | 2006
- 8232
-
Thermodynamic Calculations in the System CH4-H2O and Methane Hydrate Phase EquilibriaCircone, Susan / Kirby, Stephen H. / Stern, Laura A. et al. | 2006
- 8240
-
Investigations of the Adsorption of n-Pentane in Several Representative ZeolitesWang, Haiyan / Turner, Elizabeth A. / Huang, Yining et al. | 2006
- 8250
-
Rapid Growth and Flow-Mediated Nucleation of Millimeter-Scale Aligned Carbon Nanotube Structures from a Thin-Film CatalystHart, Anastasios John / Slocum, Alexander H. et al. | 2006
- 8258
-
First-Principles Calculations of Migration Energy of Lithium Ions in Halides and ChalcogenidesKishida, Ippei / Koyama, Yukinori / Kuwabara, Akihide / Yamamoto, Tomoyuki / Oba, Fumiyasu / Tanaka, Isao et al. | 2006
- 8263
-
Synthesis and Characterizations of Amorphous Carbon Nanotubes by Pyrolysis of Ferrocene Confined within AAM TemplatesHu, Z. D. / Hu, Y. F. / Chen, Q. / Duan, X. F. / Peng, L.-M. et al. | 2006
- 8268
-
Dielectric Study of the Slow Motional Processes in the Polymorphic States of Anhydrous CaffeineMoura Ramos, Joaquim J. / Correia, Natália T. / Diogo, Hermínio P. / Descamps, Marc et al. | 2006
- 8274
-
Electrical Bistability and Memory Phenomenon in Carbon Nanotube-Conjugated Polymer MatrixesPradhan, Basudev / Batabyal, Sudip K. / Pal, Amlan J. et al. | 2006
- 8278
-
Triplet-State and Singlet Oxygen Formation in Fluorene-Based Alternating CopolymersFonseca, S. M. / Pina, J. / Arnaut, L. G. / Seixas de Melo, J. / Burrows, H. D. / Chattopadhyay, N. / Alcácer, L. / Charas, A. / Morgado, J. / Monkman, A. P. et al. | 2006
- 8284
-
Metastable γ-MnS Hierarchical Architectures: Synthesis, Characterization, and Growth MechanismZheng, Yuanhui / Cheng, Yao / Wang, Yuansheng / Zhou, Lihua / Bao, Feng / Jia, Chong et al. | 2006
- 8284
-
Metastable gamma-MnS Hierarchical Architectures: Synthesis, Characterization, and Growth MechanismZheng, Y. / Cheng, Y. / Wang, Y. / Zhou, L. / Bao, F. / Jia, C. et al. | 2006
- 8289
-
From Fractal to Nanorod Porphyrin J-Aggregates. Concentration-Induced Tuning of the Aggregate SizeMicali, Norberto / Villari, Valentina / Castriciano, Maria Angela / Romeo, Andrea / Monsù Scolaro, Luigi et al. | 2006
- 8296
-
Silica NanocoilsQu, Yongquan / Carter, Joshua D. / Guo, Ting et al. | 2006
- 8302
-
Microwave-Assisted Synthesis of Calcium Carbonate (Vaterite) of Various Morphologies in Water−Ethylene Glycol Mixed SolventsQi, Rui-Juan / Zhu, Ying-Jie et al. | 2006
- 8307
-
Surface Plasmon−Quantum Dot Coupling from Arrays of NanoholesBrolo, Alexandre G. / Kwok, Shing C. / Cooper, Matthew D. / Moffitt, Matthew G. / Wang, C.-W. / Gordon, Reuven / Riordon, Jason / Kavanagh, Karen L. et al. | 2006
- 8314
-
Aluminum Chloride as a Solid Is Not a Strong Lewis AcidMurthy, J. Krishna / Gross, Udo / Rüdiger, Stephan / Rao, V. Venkat / Kumar, V. Vijaya / Wander, A. / Bailey, C. L. / Harrison, N. M. / Kemnitz, Erhard et al. | 2006
- 8320
-
Conformational Analysis of Sulfate Species on Ag/Al2O3 by Means of Theoretical and Experimental Vibration SpectraWu, Qiang / Gao, Hongwei / He, Hong et al. | 2006
- 8325
-
Hydrogen Storage Properties of Metal Nitroprussides M[Fe(CN)5NO], (M = Co, Ni)Culp, Jeffrey T. / Matranga, Christopher / Smith, Milton / Bittner, Edward W. / Bockrath, Bradley et al. | 2006
- 8329
-
Molecular Depth Profiling with Cluster Ion BeamsCheng, Juan / Wucher, Andreas / Winograd, Nicholas et al. | 2006
- 8337
-
Initial Surface Reactions of TiO2 Atomic Layer Deposition onto SiO2 Surfaces: Density Functional Theory CalculationsHu, Zheng / Turner, C. Heath et al. | 2006
- 8348
-
Evidence of the Interaction of Evaporated Pt Nanoparticles with Variously Treated Surfaces of Highly Oriented Pyrolytic GraphiteYang, D-Q. / Zhang, G.-X. / Sacher, E. / José-Yacamán, M. / Elizondo, N. et al. | 2006
- 8357
-
Ab Initio Molecular Dynamics Simulation of NO Reactivity on the CaO(001) SurfaceDi Valentin, Cristiana / Pacchioni, Gianfranco / Bernasconi, Marco et al. | 2006
- 8363
-
Quantum Chemical Study of Mechanisms for Oxidative Dehydrogenation of Propane on Vanadium OxideRedfern, P. C. / Zapol, P. / Sternberg, M. / Adiga, S. P. / Zygmunt, S. A. / Curtiss, L. A. et al. | 2006
- 8372
-
Observation of pH-Dependent Back-Electron-Transfer Dynamics in Alizarin/TiO2 Adsorbates: Importance of Trap StatesMatylitsky, V. V. / Lenz, M. O. / Wachtveitl, J. et al. | 2006
- 8380
-
Effects of Thermal Treatments on the Recovery of Adsorbed Water and Photocatalytic Activities of TiO2 Photocatalytic SystemsNosaka, Atsuko Y. / Nishino, Junichi / Fujiwara, Toshimichi / Ikegami, Takahisa / Yagi, Hiromasa / Akutsu, Hideo / Nosaka, Yoshio et al. | 2006
- 8386
-
Derivation of Force Field Parameters for SnO2−H2O Surface Systems from Plane-Wave Density Functional Theory CalculationsBandura, A. V. / Sofo, J. O. / Kubicki, J. D. et al. | 2006
- 8398
-
Molecular Dynamics Simulation Study of Water Adsorption on Hydroxylated Graphite SurfacesPicaud, Sylvain / Collignon, B. / Hoang, Paul N. M. / Rayez, J. C. et al. | 2006
- 8409
-
Coverage-Dependent Kinetics and Thermodynamics of Carbon Monoxide Adsorption on a Ternary Copper Catalyst Derived from Static Adsorption MicrocalorimetryXia, Xinyu / Naumann d'Alnoncourt, Raoul / Strunk, Jennifer / Litvinov, Sergey / Muhler, Martin et al. | 2006
- 8416
-
Kinetic Pathways of Phase Ordering in Lipid Raft Model SystemsLiu, Jian / Groves, Jay T. / Chakraborty, Arup K. et al. | 2006
- 8422
-
Effect of Ionic Solutes on the Hydrogen Bond Network Dynamics of Water: Power Spectral Analysis of Aqueous NaCl SolutionsMudi, Anirban / Chakravarty, Charusita et al. | 2006
- 8432
-
Gibbs Energies of Transfer of Alkali Metal Cations between Mutually Saturated Water−Solvent Systems Determined from Extraction Experiments with Radiotracer 137CsRais, Jiří / Okada, Tatsuhiro / Alexová, J. et al. | 2006
- 8441
-
Modeling of Supramolecular Ordering and Physicochemical Properties in Cyclohexane−Ethanol MixturesDurov, Vladimir A. / Tereshin, Oleg G. et al. | 2006
- 8451
-
Ab Initio Theoretical Study of Temperature and Density Dependence of Molecular and Thermodynamic Properties of Water in the Entire Fluid Region: Autoionization ProcessesYoshida, Norio / Ishizuka, Ryosuke / Sato, Hirofumi / Hirata, Fumio et al. | 2006
- 8459
-
Enthalpy−Entropy Contributions to the Potential of Mean Force of Nanoscopic Hydrophobic SolutesChoudhury, Niharendu / Pettitt, B. Montgomery et al. | 2006
- 8464
-
Comparison of Atomic-Level and Coarse-Grained Models for Liquid Hydrocarbons from Molecular Dynamics Configurational Entropy EstimatesBaron, Riccardo / de Vries, Alex H. / Hünenberger, Philippe H. / van Gunsteren, Wilfred F. et al. | 2006
- 8474
-
Triangle of Liquid−Gas StatesApfelbaum, E. M. / Vorob'ev, V. S. / Martynov, G. A. et al. | 2006
- 8481
-
Three-Dimensional Description of the Spontaneous Onset of Homochirality on the Surface of a Conglomerate Crystal PhasePlasson, Raphaël / Kondepudi, Dilip K. / Asakura, Kouichi et al. | 2006
- 8488
-
Sampling of Rare Events Using Hidden RestraintsChristen, Markus / Kunz, Anna-Pitschna E. / van Gunsteren, Wilfred F. et al. | 2006
- 8499
-
Comparative Studies on Interactions of Bovine Serum Albumin with Cationic Gemini and Single-Chain SurfactantsLi, Yajuan / Wang, Xiaoyong / Wang, Yilin et al. | 2006
- 8506
-
Generalized Two-Dimensional Heterocorrelation Analysis of Spectrally Resolved and Temporally Resolved Fluorescence of the 8-Anilino-1-naphthalenesulfonate−Apomyoglobin Complex with pH PerturbationWang, Gufeng / Gao, Yi / Geng, M. Lei et al. | 2006
- 8513
-
Coupled Membrane Fluctuations and Protein Mobility in Supported Intermembrane JunctionsParthasarathy, Raghuveer / Groves, Jay T. et al. | 2006
- 8517
-
Stable Gas-Phase Radical Cations of Dimeric Tryptophan and Tyrosine DerivativesKe, Yuyong / Verkerk, Udo H. / Shek, P. Y. Iris / Hopkinson, Alan C. / Siu, K. W. Michael et al. | 2006
- 8524
-
Effects of Zwitterionic Vesicles on the Reactivity of Benzoyl ChloridesCabaleiro-Lago, C. / Garcia-Río, L. / Hervés, P. / Pérez-Juste, J. et al. | 2006