Toward Calculations of the 129Xe Chemical Shift in Xe@C60 at Experimental Conditions: Relativity, Correlation, and Dynamics (English)
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The journal of physical chemistry <Washington, DC> / B
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112
, 12
; 2658-2668
;
2008
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- Article (Journal) / Print
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Title:Toward Calculations of the 129Xe Chemical Shift in Xe@C60 at Experimental Conditions: Relativity, Correlation, and Dynamics
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Published in:The journal of physical chemistry <Washington, DC> / B ; 112, 12 ; 2658-2668
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Place of publication:Washington, DC
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Publication date:2008
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
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Table of contents – Volume 112, Issue 12
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.
- 2507
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Isotope Effects in Isotope-Exchange Reactions: Evidence for a Large 12C-13C Kinetic Isotope Effect in the Gas Phasede Petris, G. et al. | 2008
- 2511
-
Excited State Hydrogen Bond Dynamics: Coumarin 102 in Acetonitrile-Water Binary MixturesWells, N.P. et al. | 2008
- 2515
-
Near-Infrared Photoluminescence from a Plutonyl IonWilkerson, M.P. et al. | 2008
- 2519
-
Anisotropic Pseudorotation of the Photoexcited Triplet State of Fullerene C60 in Molecular Glasses Studied by Pulse EPRUvarov, M.N. et al. | 2008
- 2526
-
Real-Time Observation of the Spin-State Mixing Process of a Micellized Radical Pair in Weak Magnetic Fields by Nanosecond Fast Field SwitchingMiura, T. et al. | 2008
- 2533
-
Photoinduced Electron Transfer of N-[(3- and 4-Diarylamino)phenyl]-1,8-Naphthalimide Dyads: Orbital-Orthogonal Approach in a Short-linked D-A SystemTakahashi, S. et al. | 2008
- 2543
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Rotationally Resolved IR-Diode Laser Studies of Ground-State CO2 Excited by Collisions with Vibrationally Excited PyridineJohnson, J.A. et al. | 2008
- 2553
-
Non-RRKM Dynamics in the CH3O2 + NO Reaction SystemStimac, P.J. et al. | 2008
- 2563
-
Impact of Ligand Protonation on Higher-Order Metal Complexation Kinetics in Aqueous SystemsTown, R.M. et al. | 2008
- 2572
-
Infrared-Vacuum Ultraviolet Pulsed Field Ionization-Photoelectron Study of C2H4+ Using a High-Resolution Infrared LaserXing, X. et al. | 2008
- 2579
-
Sensitivity Analysis of Uncertainty in Model PredictionRussi, T. et al. | 2008
- 2589
-
Synthesis and Characterization of Protonated Zirconium Trisilicate and Its Exchange Phases with StrontiumFewox, C.S. et al. | 2008
- 2598
-
Effect of Substituting Oxygen for Terminal Nitrogen in Aniline Oligomers: a DFT Comparison of Hydroxyl and Amino Terminated Aniline TrimersSein, L.T.Jr et al. | 2008
- 2604
-
A Quantum Mechanical Study of the Decomposition of CF3OCF3 and CF3CF2OCF2CF3 in the Presence of AlF3Jiang, B. et al. | 2008
- 2610
-
Theoretical Investigation of Small Polyatomic Ions Observed in Inductively Coupled Plasma Mass Spectrometry: HxCO+ and HxN2+ (x = 1, 2, 3)Sears, K.C. et al. | 2008
- 2618
-
Ab Initio Calculations on the Thermodynamic Properties of AzaspiropentanesRichard, R.M. et al. | 2008
- 2628
-
Coordination Studies of Al-EDTA in Aqueous SolutionCoskuner, O. et al. | 2008
- 2634
-
On Achieving Experimental Accuracy from Molecular Dynamics Simulations of Flexible Molecules: Aqueous GlycerolYongye, A.B. et al. | 2008
- 2640
-
NMR Solvent Shifts of Acetonitrile from Frozen Density Embedding CalculationsBulo, R.E. et al. | 2008
- 2648
-
Theoretical Investigation of Molecular Properties of the First Excited State of the Phenoxyl RadicalCheng, C.-W. et al. | 2008
- 2658
-
Toward Calculations of the 129Xe Chemical Shift in Xe@C60 at Experimental Conditions: Relativity, Correlation, and DynamicsStraka, M. et al. | 2008
- 2669
-
Born-Oppenheimer Symmetry Breaking in the &Ctilde; State of NO2: Importance of Static and Dynamic Correlation EffectsBera, P.P. et al. | 2008
- 2677
-
Generalized van Vleck Perturbation Theory (GVVPT2) Study of the Excited States of Benzene and the AzabenzenesDevarajan, A. et al. | 2008
- 2683
-
Electronic Structure of LaF+ and LaF from Frozen-Core Four-Component Relativistic Multiconfigurational Quasidegenerate Perturbation TheoryMoriyama, H. et al. | 2008
- 2693
-
Theoretical Study of the Reaction Mechanism of HCN+ and CH4 of Relevance to Titan's Ion ChemistryLi, Y. et al. | 2008
- 2702
-
Semiempirical Double-Hybrid Density Functional with Improved Description of Long-Range CorrelationBenighaus, T. et al. | 2008
- 2713
-
Combined Quantum Mechanical and Molecular Mechanics Studies of the Electron-Transfer Reactions Involving Carbon Tetrachloride in SolutionValiev, M. et al. | 2008
- 2721
-
How To Determine Whether Intramolecular H···H Interactions Can Be Classified as Dihydrogen BondsAlkorta, I. et al. | 2008
- 2728
-
Inelastic Scattering with Chebyshev Polynomials and Preconditioned Conjugate Gradient MinimizationTemel, B. et al. | 2008
- 2738
-
Controllability and Observability of the Photophysical System of Intermolecular Two-State Excited-State ProcessesBoens, N. et al. | 2008
- 2743
-
Ab Initio Prediction of the Potential Energy Surface and Vibration-Rotation Energy Levels of CaCl2Koput, J. et al. | 2008
- 2747
-
Formation of Hydroxyl Radical from the Photolysis of Frozen Hydrogen PeroxideChu, L. et al. | 2008
- 3581
-
Orientation of Cutinase Adsorbed onto PMMA Nanoparticles Probed by Tryptophan FluorescenceSantos, Andrea M. / Fedorov, Aleksander / Martinho, José M. G. / Baptista, Ricardo P. / Taipa, Maria Ângela / Cabral, Joaquim M. S. et al. | 2008
- 3586
-
Size Dependence of Transition Temperature in Polymer NanowiresNakanishi, Sana / Yoshikawa, Hirofumi / Shoji, Satoru / Sekkat, Zouheir / Kawata, Satoshi et al. | 2008
- 3590
-
Incorporating Perylene Moiety into Poly(phenothiazine-co-bithiophene) Backbone for Higher Charge TransportTang, Weihua / Ke, Lin / Chen, Zhi-Kuan et al. | 2008
- 3597
-
Molecular Dynamics Simulation of Thermomechanical Properties of Montmorillonite Crystal. 3. Montmorillonite Crystals with PEO Oligomer IntercalatesMazo, Mikhail A. / Manevitch, Leonid I. / Gusarova, Elena B. / Shamaev, Mikhail Yu. / Berlin, Alexander A. / Balabaev, Nikolay K. / Rutledge, Gregory C. et al. | 2008
- 3605
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Molecular Weight Effects in the Third-Harmonic Generation Spectroscopy of Thin Films of the Conjugated Polymer MEH-PPVBahtiar, Ayi / Koynov, Kaloian / Ahn, Taek / Bubeck, Christoph et al. | 2008
- 3611
-
Two-Dimensional Gradient Mapping Technique Useful for Detailed Spectral Analysis of Polymer Transition TemperaturesJung, Young Mee / Shin, Hyeon Suk / Kim, Seung Bin / Noda, Isao et al. | 2008
- 3617
-
The Solution Behavior of Poly(vinylpyrrolidone): Its Clouding in Salt Solution, Solvation by Water and Isopropanol, and Interaction with Sodium Dodecyl SulfateDan, Abhijit / Ghosh, Soumen / Moulik, Satya P. et al. | 2008
- 3625
-
Universal Growth of Microdomains and Gelation Transition in Agar HydrogelsBoral, Shilpi / Saxena, Anita / Bohidar, H. B. et al. | 2008
- 3633
-
Effect of Macromolecular Polydispersity on Diffusion Coefficients Measured by Rayleigh InterferometryZhang, Huixiang / Annunziata, Onofrio et al. | 2008
- 3644
-
Supramolecular and Biomimetic Polypseudorotaxane/Glycopolymer Biohybrids: Synthesis, Glucose-Surfaced Nanoparticles, and Recognition with LectinDai, Xiao-Hui / Dong, Chang-Ming / Yan, Deyue et al. | 2008
- 3653
-
Optimal Laser Pulse Shaping for Interferometric Multiplex Coherent Anti-Stokes Raman Scattering MicroscopyChen, Bi-Chang / Lim, Sang-Hyun et al. | 2008
- 3662
-
Photoactive Proton Conductor: Poly(4-vinyl pyridine) GelBerestetsky, Naum / Vaganova, Evgenia / Wachtel, Ellen / Leitus, Gregory / Goldberg, Alexander / Yitzchaik, Shlomo et al. | 2008
- 3668
-
Modulation of the Optical Response of Polyethylene Films Containing Luminescent Perylene ChromophoresDonati, Filippo / Pucci, Andrea / Cappelli, Chiara / Mennucci, Benedetta / Ruggeri, Giacomo et al. | 2008
- 3680
-
Proton Conducting Ionic Liquid Organization as Probed by NMR: Self-Diffusion Coefficients and Heteronuclear CorrelationsJudeinstein, Patrick / Iojoiu, Cristina / Sanchez, Jean-Yves / Ancian, Bernard et al. | 2008
- 3684
-
Effect of Surfactant Chain Length on the Binding Interaction of a Biological Photosensitizer with Cationic MicellesChakrabarty, Alok / Das, Paramita / Mallick, Arabinda / Chattopadhyay, Nitin et al. | 2008
- 3693
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Non-Fickian Water Vapor Sorption Dynamics by Nafion MembranesSatterfield, M. Barclay / Benziger, J. B. et al. | 2008
- 3705
-
Phase Behavior and Properties of Reverse Vesicles in Salt-Free Catanionic Surfactant MixturesLi, Hongguang / Hao, Jingcheng / Wu, Zhonghua et al. | 2008
- 3711
-
Decrease of Droplet Size of the Reverse Microemulsion 1-Butyl-3-methylimidazolium Tetrafluoroborate/Triton X-100/Cyclohexane by Addition of WaterGao, Yanan / Hilfert, Liane / Voigt, Andreas / Sundmacher, Kai et al. | 2008
- 3720
-
Hybrid Niosome Complexation in the Presence of Oppositely Charged PolyionsSennato, Simona / Bordi, Federico / Cametti, Cesare / Marianecci, C. / Carafa, M. / Cametti, Massimo et al. | 2008
- 3728
-
Hydration of Microcrystalline Cellulose and Milled Cellulose Studied by Sorption CalorimetryKocherbitov, Vitaly / Ulvenlund, Stefan / Kober, Maria / Jarring, Kjell / Arnebrant, Thomas et al. | 2008
- 3735
-
Solvent Dynamics Effect in Condensed-Phase Electron-Transfer ReactionsZhu, Jianjun / Cheng, Yanbin / Bai, Tong-Chun / Lu, Yan / Chang, Zhaorong / Wei, Dongqing / Stell, George et al. | 2008
- 3746
-
Solid Phases of Cyclopentane: Combined Experimental and Simulation StudyTorrisi, Antonio / Leech, Charlotte K. / Shankland, Kenneth / David, William I. F. / Ibberson, Richard M. / Benet-Buchholz, Jordi / Boese, Roland / Leslie, Maurice / Catlow, C. Richard A. / Price, Sarah L. et al. | 2008
- 3759
-
Does Förster Theory Predict the Rate of Electronic Energy Transfer for a Model Dyad at Low Temperature?Curutchet, Carles / Mennucci, Benedetta / Scholes, Gregory D. / Beljonne, David et al. | 2008
- 3759
-
Does Forster Theory Predict the Rate of Electronic Energy Transfer for a Model Dyad at Low Temperature?Curutchet, C. / Mennucci, B. / Scholes, G.D. / Beljonne, D. et al. | 2008
- 3767
-
Solvation of Excess Electrons in LiF Ionic Pair Matrix: Evidence for a Solvated Dielectron from Ab Initio Molecular Dynamics Simulations and CalculationsZhang, Liang / Yan, Shihai / Cukier, R. I. / Bu, Yuxiang et al. | 2008
- 3773
-
Activity Coefficients at Infinite Dilution of Organic Compounds in 1-(Meth)acryloyloxyalkyl-3-methylimidazolium Bromide Using Inverse Gas ChromatographyMutelet, Fabrice / Jaubert, Jean-Noël / Rogalski, Marek / Harmand, Julie / Sindt, Michèle / Mieloszynski, Jean-Luc et al. | 2008
- 3786
-
Structure, Stability, and Dynamics of Canonical and Noncanonical Base Pairs: Quantum Chemical StudiesRoy, Ashim / Panigrahi, Swati / Bhattacharyya, Malyasri / Bhattacharyya, Dhananjay et al. | 2008
- 3797
-
Effects of pH on the Interactions and Conformation of Bovine Serum Albumin: Comparison between Chemical Force Microscopy and Small-Angle Neutron ScatteringLi, Yunqi / Lee, Jooyoung / Lal, Jyotsana / An, Lijia / Huang, Qingrong et al. | 2008
- 3807
-
Energetics of Cholesterol Transfer between Lipid BilayersZhang, Zhancheng / Lu, Lanyuan / Berkowitz, Max L. et al. | 2008
- 3812
-
Three Different Tyrosyl Radicals Identified in l-Tyrosine HCl Crystals upon γ-Irradiation: Magnetic Characterization and Temporal EvolutionManiero, Anna Lisa / Chis, Vasile / Zoleo, Alfonso / Brustolon, Marina / Mezzetti, Alberto et al. | 2008
- 3812
-
Three Different Tyrosyl Radicals Identified in L-Tyrosine HCl Crystals upon gamma -Irradiation: Magnetic Characterization and Temporal EvolutionManiero, A.L. / Chis, V. / Zoleo, A. / Brustolon, M. / Mezzetti, A. et al. | 2008
- 3821
-
Toward Observation of Single-File Diffusion Using the Tracer Zero-Length Column MethodIliyas, Abduljelil / Eić, Mladen / Zahedi-Niaki, M. Hassan / Vasenkov, Sergey et al. | 2008
- 3826
-
The Protein “Glass” Transition and the Role of the SolventNgai, K. L. / Capaccioli, S. / Shinyashiki, N. et al. | 2008
- 3833
-
Transport and Separation of Biomolecular Cargo on Paramagnetic Colloidal Particles in a Magnetic RatchetTierno, Pietro / Reddy, Sathavaram V. / Roper, Michael G. / Johansen, Tom H. / Fischer, Thomas M. et al. | 2008
- 3838
-
Reversible Bridge-Mediated Excited-State Symmetry Breaking in Stilbene-Linked DNA DumbbellsLewis, Frederick D. / Daublain, Pierre / Zhang, Ligang / Cohen, Boiko / Vura-Weis, Josh / Wasielewski, Michael R. / Shafirovich, Vladimir / Wang, Qiang / Raytchev, Milen / Fiebig, Torsten et al. | 2008
- 3844
-
The Vibrational Spectrum of the Secondary Electron Acceptor, A1, in Photosystem IBender, Shana L. / Keough, James M. / Boesch, Scott E. / Wheeler, Ralph A. / Barry, Bridgette A. et al. | 2008
- 3853
-
Secondary Nucleation and Accessible Surface in Insulin Amyloid Fibril FormationFoderà, Vito / Librizzi, Fabio / Groenning, Minna / van de Weert, Marco / Leone, Maurizio et al. | 2008
- 3859
-
A Multi-Frequency Pulse EPR and ENDOR Approach to Study Strongly Coupled Nuclei in Frozen Solutions of High-Spin Ferric Heme ProteinsFittipaldi, M. / García-Rubio, I. / Trandafir, F. / Gromov, I. / Schweiger, A. / Bouwen, A. / Van Doorslaer, S. et al. | 2008