Rovibrational Energy Transfer in the 4v~C~H Manifold of Acetylene, Viewed by IR-UV Double Resonance Spectroscopy. 1. Foundation Studies at Low J (English)
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JOURNAL OF PHYSICAL CHEMISTRY A
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107
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10759-10770
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2003
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Title:Rovibrational Energy Transfer in the 4v~C~H Manifold of Acetylene, Viewed by IR-UV Double Resonance Spectroscopy. 1. Foundation Studies at Low J
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Published in:JOURNAL OF PHYSICAL CHEMISTRY A ; 107 ; 10759-10770
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- New search for: AMERICAN CHEMICAL SOCIETY
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Publication date:2003-01-01
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Size:12 pages
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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 107
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.
- 1
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Diffusion of Water in Liquid and Supercritical Carbon Dioxide: An NMR StudyXu, Bin / Nagashima, Kaz / DeSimone, Joseph M. / Johnson, Charles S. et al. | 2003
- 4
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Using Diffusion Monte Carlo to Evaluate the Initial Conditions for Classical Studies of the Photodissociation Dynamics of HCl DimerAuer, Benjamin M. / McCoy, Anne B. et al. | 2003
- 13
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The Field-Assisted Stepwise Dissociation of Acetone in an Intense Femtosecond Laser FieldTang, Xiao-ping / Wang, Su-fan / Elshakre, Mohamed E. / Gao, Li-rong / Wang, Yong-ling / Wang, Hong-fei / Kong, Fan-ao et al. | 2003
- 19
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Formation of Molecular Iodine from the Two-Photon Dissociation of CI4 and CHI3: An Experimental and Computational StudyTweeten, Eric D. / Petro, Benjamin J. / Quandt, Robert W. et al. | 2003
- 25
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Investigation of the Gas-Phase Amino Acid Alanine by Synchrotron Radiation Photoelectron SpectroscopyPowis, Ivan / Rennie, Emma E. / Hergenhahn, Uwe / Kugeler, Oliver / Bussy-Socrate, Reagan et al. | 2003
- 35
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Zeeman Effects in Transient Spectral Hole-Burning of the R1 Line of NaMgAl(Oxalate)3·9H2O/Cr(III) in Low Magnetic FieldsHughes, Joseph L. / Riesen, Hans et al. | 2003
- 43
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Excitonic Behavior of Rhodamine Dimers: A Single-Molecule StudyHernando, Jordi / van der Schaaf, Martijn / van Dijk, Erik M. H. P. / Sauer, Markus / García-Parajó, María F. / van Hulst, Niek F. et al. | 2003
- 53
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Intramolecular Hydrogen Bonding in 2-Chloroethanol and 2-Bromoethanol and Anisotropic Interactions with He*(23S) Metastable Atoms: Two-Dimensional Penning Ionization Electron Spectroscopy Combined with Quantum Chemistry CalculationsTian, Shan Xi / Kishimoto, Naoki / Ohno, Koichi et al. | 2003
- 63
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Isomerization and Decomposition Reactions of Primary Alkoxy Radicals Derived from Oxygenated SolventsFerenac, Melissa A. / Davis, Andrew J. / Holloway, Andrew S. / Dibble, Theodore S. et al. | 2003
- 73
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The Effect of Light on the Bray−Liebhafsky ReactionKéki, Sándor / Székely, Gabriella / Beck, Mihály T. et al. | 2003
- 76
-
Formation of Cyanate (OCN) and Fulminate (ONC) Radicals from Anionic Precursors in the Gas Phase. A Joint Experimental and Theoretical StudyDua, Suresh / Bowie, John H. et al. | 2003
- 83
-
Excited State Prototropic Activities in 2-Hydroxy 1-NaphthaldehydeChowdhury, Papia / Panja, Subhasis / Chakravorti, Sankar et al. | 2003
- 91
-
Theoretical Study on Cystine-Based CyclobisamidesFerrante, Francesco / La Manna, Gianfranco et al. | 2003
- 97
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Theoretical Calculation of the Optical Anisotropy of Substituted Cyclohexanes and Associated Bisphenyl Molecules Using Experimentally Derived Group PolarizabilitiesSulatha, M. S. / Sivaram, S. / Natarajan, U. et al. | 2003
- 104
-
Electronic Structure and Magnetic Properties of Y~2Ti(mu-X)~2TiY~2 (X, Y=H, F, Cl, Br) IsomersAikens, C. M. / Gordon, M. S. et al. | 2003
- 104
-
Electronic Structure and Magnetic Properties of Y2Ti(μ-X)2TiY2 (X, YH, F, Cl, Br) IsomersAikens, Christine M. / Gordon, Mark S. et al. | 2003
- 115
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Hydrogen Atom Adducts to the Amide Bond. Generation and Energetics of Amide Radicals in the Gas PhaseSyrstad, Erik A. / Stephens, Daniel D. / Tureček, František et al. | 2003
- 127
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Bond Orders and Their Relationships with Cumulant and Unpaired Electron DensitiesTorre, Alicia / Lain, Luis / Bochicchio, Roberto et al. | 2003
- 131
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Effects of Substituting Group on the Hydrogen Bonding in Phenol−H2O Complexes: Ab Initio StudyAhn, Doo-Sik / Park, Sung-Woo / Lee, Sungyul / Kim, Bongsoo et al. | 2003
- 140
-
Quantum Chemical Calculation of Excited States of Flavin-Related MoleculesNeiss, Christian / Saalfrank, Peter / Parac, Maja / Grimme, Stefan et al. | 2003
- 148
-
Configuration Interaction Study of the Low-Lying Electronic States of Silicon MonoxideChattopadhyaya, Surya / Chattopadhyay, Anjan / Das, Kalyan Kumar et al. | 2003
- 159
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A Mechanistic Study of the Brønsted-Acid Catalysis of n-Hexane → Propane + Propene, Featuring Carbonium IonsHunter, Ken C. / Seitz, Christa / East, Allan L. L. et al. | 2003
- 159
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A Mechanistic Study of the Bronsted-Acid Catalysis of n-Hexane → Propane + Propene, Featuring Carbonium IonsHunter, K. C. / Seitz, C. / East, A. L. L. et al. | 2003
- 169
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Semiempirical Characterization of Homonuclear Diatomic Ions: 6. Group VI and VII AnionsChen, Edward S. / Chen, Edward C. M. et al. | 2003
- 178
-
pH-Dependent Spectroscopy and Electronic Structure of the Guanine Analogue 6,8-Dimethylisoxanthopterin †Seibert, Eleanore / Chin, Alexander S. / Pfleiderer, Wolfgang / Hawkins, Mary E. / Laws, William R. / Osman, Roman / Ross, J. B. Alexander et al. | 2003
- 186
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Molecular Structure, Vibrational Frequencies, and Energetics of the HCO, HOCO, and HCO2 AnionsDixon, David A. / Feller, David / Francisco, Joseph S. et al. | 2003
- 191
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Density Functional Calculations of Small Anionic Clusters of Group III NitridesCostales, Aurora / Pandey, Ravindra et al. | 2003
- 198
-
Ab Initio Study of the Thermal Isomerization of Tricyclo[3.1.0.02,6]hexane to (Z,Z)-1,3-Cyclohexadiene through the (E,Z)-1,3-Cyclohexadiene IntermediateDavis, Steven R. / Nguyen, Kiet A. / Lammertsma, Koop / Mattern, Daniell L. / Walker, James E. et al. | 2003
- 204
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Geometric and Energetic Aspects of Aluminum Nitride CagesWu, Hai-Shun / Zhang, Fu-Qiang / Xu, Xiao-Hong / Zhang, Cong-Jie / Jiao, Haijun et al. | 2003
- 211
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Photodissociation Dynamics of Iodoform in SolutionWall, Magnus / Tarnovsky, Alexander N. / Pascher, Torbjörn / Sundström, Villy / Åkesson, Eva et al. | 2003
- 218
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Infrared Photodissociation Spectroscopy of Mg+(CO2) n and Mg+(CO2) n Ar ClustersGregoire, G. / Brinkmann, N. R. / van Heijnsbergen, D. / Schaefer, H. F. / Duncan, M. A. et al. | 2003
- 228
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Monitoring the Decomposition of Melamine in the Solid Phase by Electron Energy Loss ChronospectroscopyTrasobares, Susana / Kolczewski, Christine / Räty, Riitta / Borglund, Niclas / Bassan, Arianna / Hug, Gilles / Colliex, Christian / Csillag, Stefan / Pettersson, Lars G. M. et al. | 2003
- 236
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Dual Fluorescence and Excited-State Structural Relaxations in Donor−Acceptor StilbenesPines, Dina / Pines, Ehud / Rettig, Wolfgang et al. | 2003
- 243
-
Gas Phase Structures and Conformational Properties of 1-Silabutane and 2-SilabutaneArnason, Ingvar / Oberhammer, Heinz et al. | 2003
- 248
-
On the Transferability of Force Field ParametersWith an ab Initio Force Field Developed for SulfonamidesSato, F. / Hojo, S. / Sun, H. et al. | 2003
- 258
-
The Arsenic Fluorides AsF n (n = 1−6) and Their Anions: Structures, Thermochemistry, and Electron AffinitiesXu, Wenguo / Li, Guoliang / Yu, Guang / Zhao, Yi / Li, Qianshu / Xie, Yaoming / Schaefer, Henry F. et al. | 2003
- 267
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Theoretical Study of the Hydrogen-Abstraction Reactions for CH3CX3 + Cl → CH2CX3 + HCl (X = Cl and F)Xiao, Jing-Fa / Li, Ze-Sheng / Liu, Jing-Yao / Sheng, Li / Sun, Chia-Chung et al. | 2003
- 272
-
Coming to Grips with N−H···N Bonds. 2. Homocorrelations between Parameters Deriving from the Electron Density at the Bond Critical PointKnop, Osvald / Rankin, Kathryn N. / Boyd, Russell J. et al. | 2003
- 285
-
Theoretical Studies of Mixed-Valence Transition Metal Complexes for Molecular ComputingBraun-Sand, Sonja B. / Wiest, Olaf et al. | 2003
- 292
-
Calculation of NMR Chemical Shifts in Carbohydrates with ONIOM: A Study of the Conformers of β-d-GlucopyranoseRickard, Gail A. / Karadakov, Peter B. / Webb, Graham A. / Morokuma, Keiji et al. | 2003
- 301
-
Theoretical Study for the Potential Energy Surface of BH5 Using the Multicoefficient Correlated Quantum Mechanical MethodsKim, Yongho / Kim, Jino / Kim, Kyung Hyun et al. | 2003
- 306
-
Experimental and Theoretical Characterization of Sonochemical Cells. Part 1. Cylindrical Reactors and Their Use to Calculate the Speed of Sound in Aqueous SolutionsBirkin, Peter R. / Leighton, Timothy G. / Power, John. F. / Simpson, Matthew D. / Vinçotte, Aurore M. L. / Joseph, Phillip F. et al. | 2003
- 321
-
Graduate Students of Jack Beauchamp| 2003
- 323
-
Direct Observation of Collective Blinking and Energy Transfer in a Bichromophoric SystemTinnefeld, Philip / Buschmann, Volker / Weston, Kenneth D. / Sauer, Markus et al. | 2003
- 328
-
Kinetics of Triplet−Triplet Annihilation of Tetraphenylporphyrin in Liquid and Frozen Films of Decanol on the External Surface of Zeolite. Fast Probe Diffusion in Monolayers and PolycrystalsLevin, Peter P. / Costa, Sílvia M. B. / Nunes, Teresa G. / Vieira Ferreira, Luis F. / Ilharco, Laura M. / Botelho do Rego, Ana M. et al. | 2003
- 337
-
Side-Bonded Pd-η2-(C2H2)1,2 and Pd2-η2-(C2H2) Complexes: Infrared Spectra and Density Functional CalculationsWang, Xuefeng / Andrews, Lester et al. | 2003
- 337
-
Side-Bonded Pd-eta^2-(C~2H~2)~1~,~2 and Pd~2-eta^2-(C~2H~2) Complexes: Infrared Spectra and Density Functional CalculationsWang, X. / Andrews, L. et al. | 2003
- 346
-
Effect of Electrolyte Diffusion on the Growth of NaCl Particles by Water Vapour CondensationLehtinen, Kari E. J. / Kulmala, Markku / Ctyroky, Peter / Futschek, Tanja / Hitzenberger, Regina et al. | 2003
- 351
-
Resonance Raman Spectra and Photophysical Properties of Ruthenium Complexes with the 3,3‘- Bipyridazine LigandGardner, Joseph S. / Strommen, Dennis P. / Szulbinski, Witold S. / Su, Haiquan / Kincaid, James R. et al. | 2003
- 358
-
Fast NDDO Method for Molecular Structure Calculations Based on Strictly Localized GeminalsTokmachev, Andrei M. / Tchougréeff, Andrei L. et al. | 2003
- 366
-
Substituent Effects on Enthalpies of Formation: Benzene DerivativesMó, Otilia / Yáñez, Manuel / Elguero, José / Roux, María Victoria / Jiménez, Pilar / Dávalos, Juan Z. / Ribeiro da Silva, Manuel A. V. / Ribeiro da Silva, Maria das Dores M. C. / Cabildo, Pilar / Claramunt, Rosa et al. | 2003
- 372
-
Improved Karplus Equations for 3 J C1,H4 in Aldopentofuranosides: Application to the Conformational Preferences of the Methyl AldopentofuranosidesHouseknecht, Justin B. / Lowary, Todd L. / Hadad, Christopher M. et al. | 2003
- 379
-
Formation of a Supramolecular Porphyrin-Spacer-Acceptor Ternary Complex and Intracomplex Electron TransferOtsuki, Joe / Takatsuki, Masayuki / Kaneko, Motomu / Miwa, Hironari / Takido, Toshio / Seno, Manabu / Okamoto, Ken / Imahori, Hiroshi / Fujitsuka, Mamoru / Araki, Yasuyuki et al. | 2003
- 386
-
Formation of Alkali Metal/Alkaline Earth Cation Water Clusters, M(H2O)1 - 6, M = Li+, Na+, K+, Mg2+, and Ca2+: An Effective Fragment Potential (EFP) Case StudyMerrill, Grant N. / Webb, Simon P. / Bivin, Donald B. et al. | 2003
- 397
-
Nucleophilic Substitution Reaction of Alkyl Halides: A Case Study on Density Functional Theory (DFT) Based Local Reactivity DescriptorsRoy, Ram Kinkar et al. | 2003
- 405
-
The Lithium Cation Binding Energies of Gaseous Amino AcidsFeng, Wan Yong / Gronert, Scott / Lebrilla, Carlito et al. | 2003
- 411
-
Gas-Phase Molecular Structure of Decachlorocorannulene, C20Cl10. An Electron-Diffraction Study Augmented by ab Initio, DFT, and Normal Coordinate CalculationsSamdal, Svein / Hedberg, Lise / Hedberg, Kenneth / Richardson, Alan D. / Bancu, Mihail / Scott, Lawrence T. et al. | 2003
- 418
-
An Analysis of the Interactions between Nucleic Acid Bases: Hydrogen-Bonded Base PairsToczyłowski, Rafał R. / Cybulski, Sławomir M. et al. | 2003
- 427
-
Radical-Induced Oxidative Transformation of QuinolineNicolaescu, A. Roxana / Wiest, Olaf / Kamat, Prashant V. et al. | 2003
- 435
-
Femtosecond Dynamics of the Photoexcited Methyl Viologen Radical CationHäupl, Tilmann / Lomoth, Reiner / Hammarström, Leif et al. | 2003
- 439
-
Photoinduced Electron-Transfer Reaction between the Erythrosin Dianion and Mo(CN)8 4- in the Presence of Various Cations. The First Example of Enthalpy−Entropy Compensation in Electron Transfer between Anions †Yeow, Edwin K. L. / Slep, Leonardo D. / Chibisov, Alexander K. / Braslavsky, Silvia E. et al. | 2003
- 447
-
Absorption Spectra and Photophysical Properties of a Series of Polypyridine Ligands Containing Appended Pyrenyl and Anthryl Chromophores and of Their Ruthenium(II) and Osmium(II) ComplexesMaubert, Béatrice / McClenaghan, Nathan D. / Indelli, Maria Teresa / Campagna, Sebastiano et al. | 2003
- 456
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Charge Transfer Interactions of N-(4-Carboxyphenyl)trimellitimide Dibutyl EsterSpies, C. / Lorenc, A. / Gehrke, R. / Kricheldorf, H. R. et al. | 2003
- 464
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ELF Analysis of Out-of-Plane Aromaticity and In-Plane Homoaromaticity in Carbo[N]annulenes and [N]PericyclynesLepetit, C. / Silvi, B. / Chauvin, R. et al. | 2003
- 474
-
Tunable Diode Laser Spectroscopy of cis-1,2-Difluoroethylene: Rovibrational Analysis of the nu~9 and nu~5+nu~1~0 Bands and Anharmonic Force FieldStoppa, P. / Charmet, A. P. / Giorgianni, S. / Ghersetti, S. / Gambi, A. et al. | 2003
- 474
-
Tunable Diode Laser Spectroscopy of cis-1,2-Difluoroethylene: Rovibrational Analysis of the ν9 and ν5+ν10 Bands and Anharmonic Force FieldStoppa, Paolo / Charmet, A. Pietropolli / Giorgianni, Santi / Ghersetti, Sergio / Gambi, Alberto et al. | 2003
- 480
-
Intramolecular Interactions in DiiodonaphthalenesNovak, Igor / Jiang, Huiming / Kovač, Branka et al. | 2003
- 485
-
Two-Dimensional Penning Ionization Electron Spectroscopy of CH2ClI and CH2ClCNTian, Shan Xi / Kishimoto, Naoki / Ohno, Koichi et al. | 2003
- 494
-
Time-Resolved Impulsive Stimulated Raman Scattering from Excited-State Polyatomic Molecules in SolutionFujiyoshi, Satoru / Takeuchi, Satoshi / Tahara, Tahei et al. | 2003
- 501
-
Photophysical Properties of Coumarin-500 (C500): Unusual Behavior in Nonpolar SolventsNad, Sanjukta / Pal, Haridas et al. | 2003
- 508
-
Sequential Oscillations in the Uncatalyzed Bromate Oscillator and Their Simple Qualitative ModelAdamčíková, L'ubica / Farbulová, Zuzana / Ševčík, Peter / Kawczynski, Andrzej L. et al. | 2003
- 512
-
Why Do Losses of Polyatomic Fragments Strongly Dominate Losses of Atoms at High Internal Energies? Methyl versus Cl• Loss from the 2-Chloropropane CationHudson, C. E. / Traeger, J. C. / Griffin, L. L. / McAdoo, D. J. et al. | 2003
- 518
-
Density Functional Computational Thermochemistry: Determination of the Enthalpy of Formation of Methanethial-S,S-dioxide (Sulfene)Ventura, Oscar N. / Kieninger, Martina / Denis, Pablo A. et al. | 2003
- 522
-
Theoretical Evaluation of the Global and Local Electrophilicity Patterns of Singlet CarbenesPérez, Patricia et al. | 2003
- 526
-
HBFF-SVD Force Field Treatment of Ni(II) Porphine: Important Long Range Cross TermsTsai, Hui-Hsu (Gavin) / Simpson, M. Cather et al. | 2003
- 542
-
Determination of the Stereochemistry of 3-Hydroxymethyl-2,3-dihydro-[1,4]dioxino[2,3-b]- pyridine by Vibrational Circular Dichroism and the Effect of DFT Integration GridsKuppens, T. / Langenaeker, W. / Tollenaere, J. P. / Bultinck, P. et al. | 2003
- 554
-
σ-Aromaticity and σ-Antiaromaticity in Alkali Metal and Alkaline Earth Metal Small ClustersAlexandrova, Anastassia N. / Boldyrev, Alexander I. et al. | 2003
- 554
-
sigma-Aromaticity and sigma-Antiaromaticity in Alkali Metal and Alkaline Earth Metal Small ClustersAlexandrova, A. N. / Boldyrev, A. I. et al. | 2003
- 561
-
Reactions of Laser-Ablated Chromium Atoms, Cations, and Electrons with CO in Excess Argon and Neon: Infrared Spectra and Density Functional Calculations on Neutral and Charged Unsaturated Chromium CarbonylsAndrews, Lester / Zhou, Mingfei / Gutsev, Gennady L. / Wang, Xuefeng et al. | 2003
- 570
-
Chromium Hydrides and Dihydrogen Complexes in Solid Neon, Argon, and Hydrogen: Matrix Infrared Spectra and Quantum Chemical CalculationsWang, Xuefeng / Andrews, Lester et al. | 2003
- 579
-
Characterization of the Pentacoordinate Sodium Cations in Hydrated Nucleoside 5‘-Phosphates by Solid-State 23Na NMR and Quantum Mechanical CalculationsWong, Alan / Wu, Gang et al. | 2003
- 587
-
Reduction of Uranyl(VI) by Iron(II) in Solutions: An Ab Initio StudyPrivalov, Timofei / Schimmelpfennig, Bernd / Wahlgren, Ulf / Grenthe, Ingmar et al. | 2003
- 593
-
Velocity Distributions of SiF and SiF2 in an SiF4 Plasma Molecular BeamZhang, Jianming / Williams, Keri L. / Fisher, Ellen R. et al. | 2003
- 598
-
Electron Spin-Lattice Relaxation Processes of Radicals in Irradiated Crystalline Organic CompoundsHarbridge, James R. / Eaton, Sandra S. / Eaton, Gareth R. et al. | 2003
- 611
-
Effects of Solvent and Structural Dynamics on Electron Transfer Reactions of 4-Aminonaphthalene-1,8-dicarboximide Donor−Acceptor Molecules in Nematic Liquid Crystals and Isotropic SolventsSinks, Louise E. / Wasielewski, Michael R. et al. | 2003
- 621
-
Nonadiabatic Dynamics: A Comparison of Surface Hopping Direct Dynamics with Quantum Wavepacket CalculationsWorth, Graham A. / Hunt, Patricia / Robb, Michael A. et al. | 2003
- 632
-
Solute Dependence of Three Pulse Photon Echo Peak Shift Measurements in Methanol SolutionNagasawa, Yutaka / Watanabe, Ayako / Takikawa, Hiroko / Okada, Tadashi et al. | 2003
- 642
-
IR Spectroscopy of OP−X and Derivatives: Mistaken Identity on a Large ScaleRobertson, Evan G. / McNaughton, Don et al. | 2003
- 651
-
The Nitric Acid Hydrates: Ab Initio Molecular Study, and RAIR Spectra of the SolidsEscribano, R. / Couceiro, M. / Gómez, P. C. / Carrasco, E. / Moreno, M. A. / Herrero, V. J. et al. | 2003
- 662
-
Spectroscopic Characteristics of Pentacene In Shpol'skii MatrixesBanasiewicz, M. / Deperasińska, I. / Kozankiewicz, B. et al. | 2003
- 668
-
Enthalpy Barriers for Asymmetric SN2 Alkyl Cation Transfer Reactions between Neutral and Protonated AlcoholsFridgen, Travis D. / McMahon, Terry B. et al. | 2003
- 676
-
Reaction of Peroxyl Radicals with Ozone in WaterLind, Johan / Merényi, Gábor / Johansson, Erik / Brinck, Tore et al. | 2003
- 682
-
Systematic Comparisons between Broken Symmetry and Symmetry-Adapted Approaches to Transition States by Chemical Indices: A Case Study of the Diels−Alder Reactions †Isobe, Hiroshi / Takano, Yu / Kitagawa, Yasutaka / Kawakami, Takashi / Yamanaka, Syusuke / Yamaguchi, Kizashi / Houk, K. N. et al. | 2003
- 695
-
Response Reactions: A Mathematical Well-Defined Way to Obtain Accurate Thermochemistry from ab Initio CalculationsFishtik, Ilie / Datta, Ravindra / Liebman, Joel F. et al. | 2003
- 706
-
Theoretical Analysis and Numerical Simulation of Intramolecular Barriers in Polyphenyl-Based Molecular DevicesGirlanda, M. / Macucci, M. et al. | 2003
- 712
-
Electric Quadrupole and Hexadecapole Moment, Dipole and Quadrupole Polarizability, Second Electric Dipole Hyperpolarizability for P2, and a Comparative Study of Molecular Polarization in N2, P2, and As2Maroulis, George / Xenides, Demetrios et al. | 2003
- 720
-
Theoretical Study of Molecular Structure and Gas-Phase Acidity of Some Biologically Active SulfonamidesRemko, Milan et al. | 2003
- 726
-
A Solid-State Multinuclear Magnetic Resonance Investigation of HexamethylborazineForgeron, Michelle A. M. / Bryce, David L. / Wasylishen, Roderick E. / Rösler, Roland et al. | 2003
- 736
-
Implicit Zero-Point Vibration Energy and Thermal Corrections in Rapid Estimation of Enthalpies of Formation from Hartree−Fock Total Energy and Partial ChargesRuzsinszky, Adrienn / Van Alsenoy, Christian / Csonka, Gábor I. et al. | 2003
- 745
-
Reactivities of Some Electrogenerated Organic Cation Radicals in Room-Temperature Ionic Liquids: Toward an Alternative to Volatile Organic Solvents?Lagrost, C. / Carrié,, D. / Vaultier, M. / Hapiot, P. et al. | 2003
- 753
-
Precise Equilibrium Constants from Spectrophotometric Data: BrCl in Br2/Cl2 Gas MixturesTellinghuisen, Joel et al. | 2003
- 758
-
Structural XAFS Investigation of Eu2+ and Sr2+ Poly(amino carboxylates): Consequences for Water Exchange Rates on MRI-Relevant ComplexesMoreau, Gilles / Burai, László / Helm, Lothar / Purans, Juris / Merbach, André E. et al. | 2003
- 770
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Electronic Communication in Fullerene Dimers. Electrochemical and Electron Paramagnetic Resonance Study of the Reduction of C120O.Balch, Alan L. / Costa, David A. / Fawcett, W. Ronald / Winkler, Krzysztof et al. | 2003
- 771
-
New Feature in The Journal of Physical Chemistry A/BEl-Sayed, Mostafa A. et al. | 2003
- 772
-
The Benzene/Water/Hexafluorobenzene Complex: A Computational StudyRaimondi, Mario / Calderoni, Gabriele / Famulari, Antonino / Raimondi, Laura / Cozzi, Franco et al. | 2003
- 775
-
Gas Phase Study of the Clustering Reactions of C2H5 +, s-C3H7 +, and t-C4H9 + with CO2 and N2O: Isomeric Structure of C2H5 +, C2H5 +(CO2) n , and C2H5 +(N2O) nHiraoka, Kenzo / Shoda, Takashi / Kudaka, Ichiro / Fujimaki, Susumu / Mizuse, Susumu / Yamabe, Shinichi / Wasada, Hiroaki / Wasada-Tsutsui, Yuko et al. | 2003
- 782
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Vibrational and Electronic Spectroscopy of Acenaphthylene and Its CationBanisaukas, John / Szczepanski, Jan / Eyler, John / Vala, Martin / Hirata, So / Head-Gordon, Martin / Oomens, Jos / Meijer, Gerard / von Helden, Gert et al. | 2003
- 794
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Electron Autodetachment from Isolated Nickel and Copper Phthalocyanine−Tetrasulfonate Tetraanions: Isomer Specific RatesArnold, Katharina / Balaban, Teodor Silviu / Blom, Martine N. / Ehrler, Oli T. / Gilb, Stefan / Hampe, Oliver / van Lier, Johan E. / Weber, J. Mathias / Kappes, Manfred M. et al. | 2003
- 804
-
Photochemical Double-Proton-Transfer Reactions in 2,6-Dithiopurine. A Matrix Isolation StudyRostkowska, Hanna / Lapinski, Leszek / Nowak, Maciej J. et al. | 2003
- 810
-
Benzopinacol Radical CationRogowski, Jacek / Zielonka, Jacek / Marcinek, Andrzej / Gȩbicki, Jerzy / Bednarek, Paweł et al. | 2003
- 815
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Investigation of the Stereodynamics of Axially Chiral 1,8-Bis(2,2‘-diphenyl-4,4‘-dipyridyl)naphthalene and Cryogenic Separation of Its s yn/anti-IsomersWolf, Christian / Tumambac, Gilbert E. et al. | 2003
- 818
-
Rate Constants for RO2 + HO2 Reactions Measured under a Large Excess of HO2Boyd, Andrew A. / Flaud, Pierre-Marie / Daugey, Nicolas / Lesclaux, Robert et al. | 2003
- 822
-
Ionization Energies and Dyson Orbitals of Cytosine and 1-MethylcytosineDolgounitcheva, O. / Zakrzewski, V. G. / Ortiz, J. V. et al. | 2003
- 829
-
Ab Initio Study of Cis−Trans Photoisomerization in Stilbene and EthyleneQuenneville, Jason / Martínez, Todd J. et al. | 2003
- 838
-
Structure−Property Relationships in Phosphole-Containing π-Conjugated Systems: A Quantum Chemical StudyDelaere, David / Nguyen, Minh Tho / Vanquickenborne, Luc G. et al. | 2003
- 838
-
Structure-Property Relationships in Phosphole-Containing pi-Conjugated Systems: A Quantum Chemical StudyDelaere, D. / Nguyen, M. T. / Vanquickenborne, L. G. et al. | 2003
- 847
-
Stucture and Conformational Properties of Bis(trifluoromethyl) Peroxydicarbonate, CF3OC(O)O−OC(O)OCF3Hnyk, Drahomír / Macháček, Jan / Argüello, Gustavo A. / Willner, Helge / Oberhammer, Heinz et al. | 2003
- 852
-
Spin−Orbit and Relativistic Effects on Structures and Stabilities of Group 17 Fluorides EF3 (E = I, At, and Element 117): Relativity Induced Stability for the D 3h Structure of (117)F3Bae, Cheolbeom / Han, Young-Kyu / Lee, Yoon Sup et al. | 2003
- 859
-
D 3 d Ground-State Structure of V(CO)6: A Combined Matrix Isolation and ab Initio Study of the Jahn−Teller EffectBernhardt, Eduard / Willner, Helge / Kornath, Andreas / Breidung, Jürgen / Bühl, Michael / Jonas, Volker / Thiel, Walter et al. | 2003
- 869
-
Gas-Phase Thermodynamic Properties of Dichlorophenols Determined from Density Functional Theory CalculationsGomes, José R. B. / Ribeiro da Silva, Manuel A. V. et al. | 2003
- 875
-
Mesoscopic Treatment of a Fluid/Liquid Interface. 1. TheoryCastellanos, Aly J. / Urbina-Villalba, German / García-Sucre, Máximo et al. | 2003
- 883
-
Mesoscopic Treatment of a Fluid/Liquid Interface. 2. Air/Water Interfacial TensionCastellanos, Aly J. / Urbina-Villalba, German / García-Sucre, Máximo et al. | 2003
- 888
-
Theoretical Calculation of ClONO2 and BrONO2 Bond Dissociation EnergiesZou, Peng / Derecskei-Kovacs, Agnes / North, Simon W. et al. | 2003
- 897
-
The Relation between Bond Lengths and Dissociation Energies of Carbon−Carbon BondsZavitsas, Andreas A. et al. | 2003
- 899
-
Trimethylene Sulfide···(HCl) n (n = 1, 2) Complexes: A Theoretical StudyValdés, H. / Sordo, J. A. et al. | 2003
- 908
-
Conformational Properties of 2-Fluoroanisole in the Gas PhaseNovikov, Vladimir P. / Vilkov, Lev V. / Oberhammer, Heinz et al. | 2003
- 914
-
Theoretical Study of the SC3H m + Systems, m = {3, 4}Gómez, Francisco J. / Flores, Jesús R. et al. | 2003
- 936
-
Diffusion of Sucrose and α,α-Trehalose in Aqueous SolutionsEkdawi-Sever, Nancy / de Pablo, Juan J. / Feick, Emily / von Meerwall, Ernst et al. | 2003
- 936
-
Diffusion of Sucrose and alpha,alpha-Trehalose in Aqueous SolutionsEkdawi-Sever, N. / de Pablo, J. J. / Feick, E. / von Meerwall, E. et al. | 2003
- 944
-
Photolysis of Compressed Sodium Azide (NaN3) as a Synthetic Pathway to Nitrogen MaterialsPeiris, Suhithi M. / Russell, Thomas P. et al. | 2003
- 948
-
Effects of Molecular Structure and Hydrogen Bonding on the Radiationless Deactivation of Singlet Excited Fluorenone Derivatives.Biczók, László / Bérces, Tibor / Inoue, Haruo et al. | 2003
- 949
-
Ab Initio Studies of the Microsolvation of IonsRoszak, Szczepan / Leszczynski, Jerzy et al. | 2003
- 956
-
Ultrafast Solvation Dynamics: A View from the Solvent's Perspective Using a Novel Resonant-Pump, Nonresonant-Probe TechniqueUnderwood, David F. / Blank, David A. et al. | 2003
- 962
-
Structures of Hydrated Oxygen Anion Clusters: DFT Calculations for O-(H2O) n , O2 -(H2O) n , and O3 -(H2O) n (n = 0−4)Seta, Takamasa / Yamamoto, Mitsuo / Nishioka, Masateru / Sadakata, Masayoshi et al. | 2003
- 968
-
Enhancement of the Stimulated Raman Scattering of Benzene−Toluene Mixtures under Strong Excitation Condition in the Liquid PhaseYui, Hiroharu / Nakajima, Takahito / Hirao, Kimihiko / Sawada, Tsuguo et al. | 2003
- 974
-
Solvation of a Flexible Biomolecule in the Gas Phase: The Ultraviolet and Infrared Spectroscopy of Melatonin−Water ClustersFlorio, Gina M. / Zwier, Timothy S. et al. | 2003
- 984
-
Photodissociation Spectroscopy of Zn+−MethanolLu, W.-Y. / Wong, T.-H. / Sheng, Y. / Lytle, A. T. / Kleiber, P. D. et al. | 2003
- 990
-
Reactions of Laser-Ablated Mo and W Atoms, Cations, and Electrons with CO in Excess Neon: Infrared Spectra and Density Functional Calculations on Neutral and Charged Unsaturated Metal CarbonylsAndrews, Lester / Zhou, Mingfei / Gutsev, Gennady L. et al. | 2003
- 1000
-
Picosecond and Steady-State Emission of [Ru(phen)2dppz]2+ in Glycerol: Anomalous Temperature DependenceÖnfelt, Björn / Olofsson, Johan / Lincoln, Per / Nordén, Bengt et al. | 2003
- 1010
-
Wavelength Dependence of the Primary Ozone Formation in High-Pressure O2 and O2/CO2 Mixtures under Irradiation from 232 to 255 nmSugimoto, Kazuko / Otomo, Junichiro / Koda, Seiichiro et al. | 2003
- 1018
-
Structures, Rotational Barriers, and Thermochemical Properties of β-Chlorinated Ethyl HydroperoxidesSun, Hongyan / Bozzelli, Joseph W. et al. | 2003
- 1018
-
Structures, Rotational Barriers, and Thermochemical Properties of beta-Chlorinated Ethyl HydroperoxidesSun, H. / Bozzelli, J. W. et al. | 2003
- 1025
-
Self-Association of Isoguanine Nucleobases and Molecular Recognition of Alkaline Ions: Tetrad vs Pentad StructuresMeyer, Michael / Sühnel, Jürgen et al. | 2003
- 1032
-
Hydration of Sulfo and Methyl Groups in Dimethyl Sulfoxide Is Accompanied by the Formation of Red-Shifted Hydrogen Bonds and Improper Blue-Shifted Hydrogen Bonds: An ab Initio Quantum Chemical StudyMrázková, Eva / Hobza, Pavel et al. | 2003
- 1040
-
Ab Initio Studies of ClO x Reactions. 3. Kinetics and Mechanism for the OH + OClO ReactionXu, Zhen-Feng / Zhu, Rongshun / Lin, M. C. et al. | 2003
- 1050
-
Zinc Complexation in Hydrothermal Chloride Brines: Results from ab Initio Molecular Dynamics CalculationsHarris, D. J. / Brodholt, J. P. / Sherman, D. M. et al. | 2003
- 1055
-
A Quasiclassical Trajectory Study of the Multichannel H(1) + H(2)BO → BO + H2, H(1)BO + H(2), HOB + H ReactionAlbertí, M. / Lucas, J. M. / Aguilar, A. et al. | 2003
- 1066
-
Computational Study of the HCCO + NO Reaction: ab Initio MO/vRRKM Calculations of the Total Rate Constant and Product Branching RatiosTokmakov, I. V. / Moskaleva, L. V. / Paschenko, D. V. / Lin, M. C. et al. | 2003
- 1077
-
Theoretical Thermochemistry: Ab Initio Heat of Formation for HydroxylamineSaraf, S. R. / Rogers, W. J. / Mannan, M. S. / Hall, M. B. / Thomson, L. M. et al. | 2003
- 1082
-
Photoactive Yellow Protein, A New Type of Photoreceptor Protein: Will This “Yellow Lab” Bring Us Where We Want to Go? ‖Hellingwerf, Klaas J. / Hendriks, Johnny / Gensch, Thomas et al. | 2003
- 1095
-
Front Propagation in Patterned Precipitation. 2. Electric Effects in Precipitation−Dissolution Patterning SchemesAl-Ghoul, M. / Sultan, R. et al. | 2003
- 1102
-
Decatungstate Photocatalyzed Electron-Transfer Reactions of Alkenes. Interception of the Geminate Radical Ion Pair by OxygenTanielian, Charles / Seghrouchni, Rachid / Schweitzer, Claude et al. | 2003
- 1112
-
Vibrational and Electronic Spectroscopy of Sulfuric Acid VaporHintze, Paul E. / Kjaergaard, Henrik G. / Vaida, Veronica / Burkholder, James B. et al. | 2003
- 1119
-
Effect of Temperature and Concentration on Self-Association of Octan-3-ol Studied by Vibrational Spectroscopy and Dielectric MeasurementsCzarnecki, Mirosław A. / Orzechowski, Kazimierz et al. | 2003
- 1127
-
Spectral Simulation of the ESR Spectra of Polyphenol Radicals Formed by Reaction with Hydroxyl RadicalYoshioka, Hisashi / Ohashi, Yasunori / Fukuda, Hiroshi / Senba, Yasushi / Yoshioka, Hiroe et al. | 2003
- 1133
-
Effect of Pentanol and Salt on the Fusion−Scission Kinetics for CTAB MicellesMichels, Bernard / Waton, Gilles et al. | 2003
- 1138
-
Kinetics of Hydrogen Abstraction Reaction Class H + H−C(sp3): First-Principles Predictions Using the Reaction Class Transition State TheoryZhang, Shaowen / Truong, Thanh N. et al. | 2003
- 1148
-
Photochemical Studies of CH3C(O)OONO2 (PAN) and CH3CH2C(O)OONO2 (PPN): NO3 Quantum YieldsHarwood, Matthew H. / Roberts, James M. / Frost, Gregory J. / Ravishankara, A. R. / Burkholder, James B. et al. | 2003
- 1155
-
Experimental Study of SO2 Formation in the Reactions of CH3SO Radical with NO2 and O3 in Relation with the Atmospheric Oxidation Mechanism of Dimethyl SulfideBorissenko, Dmitri / Kukui, Alexander / Laverdet, Gérard / Le Bras, Georges et al. | 2003
- 1162
-
Pyrolysis Chemistry of Cubane and Methylcubane: The Effect of Methyl Substitution on Stability and Product BranchingLi, Zhi / Anderson, Scott L. et al. | 2003
- 1175
-
Cope Rearrangement of 1,5-Hexadiene: Full Geometry Optimizations Using Analytic MR-CISD and MR-AQCC Gradient MethodsVentura, Elizete / Andrade do Monte, Silmar / Dallos, Michal / Lischka, Hans et al. | 2003
- 1181
-
The Formation of CCBO and [CCBO]+ from [CCBO]- in the Gas Phase: A Joint Experimental and Theoretical StudyMcAnoy, Andrew M. / Dua, Suresh / Schröder, Detlef / Bowie, John H. / Schwarz, Helmut et al. | 2003
- 1188
-
Theoretical Study of Hydration of Cyanamide and CarbodiimideTordini, Francesco / Bencini, Alessandro / Bruschi, Maurizio / De Gioia, Luca / Zampella, Giuseppe / Fantucci, Piercarlo et al. | 2003
- 1197
-
Structural Aspects of Donor−Acceptor InteractionsHorváth, Viktória / Kovács, Attila / Hargittai, István et al. | 2003
- 1203
-
Hydrogen Trioxide Anion: A Possible Atmospheric Intermediate and Path to Oxygen-Rich MoleculesElliott, Ben / Alexandrova, Anastassia N. / Boldyrev, Alexander I. et al. | 2003
- 1207
-
Modeling of a Rotaxane-Based Molecular DeviceZheng, Xiange / Sohlberg, Karl et al. | 2003
- 1216
-
HOSO2−H2O Radical Complex and Its Possible Effects on the Production of Sulfuric Acid in the AtmosphereAaltonen, Eric T. / Francisco, Joseph S. et al. | 2003
- 1222
-
Locating Electronic Degeneracies of Polyatomic Molecules: A General Method for Nonsymmetric MoleculesZilberg, S. / Haas, Y. et al. | 2003
- 1228
-
Cation-pi Interactions: A Theoretical Investigation of the Interaction of Metallic and Organic Cations with Alkenes, Arenes, and HeteroarenesKim, D. / Hu, S. / Tarakeshwar, P. / Kim, K. S. / Lisy, J. M. et al. | 2003
- 1228
-
Cation−π Interactions: A Theoretical Investigation of the Interaction of Metallic and Organic Cations with Alkenes, Arenes, and HeteroarenesKim, Dongwook / Hu, Shaowen / Tarakeshwar, P. / Kim, Kwang S. / Lisy, James M. et al. | 2003
- 1239
-
Laser Photolysis Studies of Rhodium(III) Porphyrins. Photodissociation of Axial Phosphine Ligand in the Temperature Range 300−200 KSuzuki, Hiroyuki / Miyazaki, Yoshio / Hoshino, Mikio et al. | 2003
- 1246
-
Low-Temperature Photochemistry and Photodynamics of the Chromophore of Green Fluorescent Protein (GFP)Stübner, Markus / Schellenberg, Peter et al. | 2003
- 1253
-
Diffusion of Buckminsterfullerene in n-AlkanesKowert, Bruce A. / Dang, Nhan C. / Sobush, Kurtis T. / Seele, Louis G. et al. | 2003
- 1258
-
Molecular Properties Obtained by Analysis of Electronic Spectra Containing Interference Dips. Comparisons of Analytical Equations and Exact Models Based on Coupled Potential Energy SurfacesBussière, Guillaume / Reber, Christian / Neuhauser, Daniel / Walter, Derek A. / Zink, Jeffrey I. et al. | 2003
- 1268
-
Transition Metal Dimer Internuclear Distances from Measured Force ConstantsJules, Joseph L. / Lombardi, John R. et al. | 2003
- 1274
-
Electron Transfer-Induced cis − trans Isomerization of [Mn(CN)(CO)2{P(OPh)3}(Ph2PCH2PPh2)]: Solution and Solid State Voltammetric StudiesHogan, Conor F. / Bond, Alan M. / Neufeld, Aaron K. / Connelly, Neil G. / Llamas-Rey, Estefania et al. | 2003
- 1284
-
Contribution of Diffusion to the Quenching by Oxygen of the Lowest Electronically Excited Singlet and Triplet States of Aromatic Molecules in Liquid Solution under High PressureOkamoto, Masami / Tamai, Takahisa / Tanaka, Fujio et al. | 2003
- 1290
-
Oxygen Production and Numerical Simulations of the Interphase Transport in the Modified Oscillating Briggs−Rauscher ReactionŠevčík, Peter / Kissimonová, Katarína / Adamčíková, L'ubica et al. | 2003
- 1296
-
Kinetics of Heterogeneous Ice Nucleation on the Surfaces of Mineral Dust Cores Inserted into Aqueous Ammonium Sulfate ParticlesHung, Hui-Ming / Malinowski, Adam / Martin, Scot T. et al. | 2003
- 1307
-
On the Reaction of 2,4,5-Trichlorophenol with Hydroxyl Radicals: New Information on Transients and Their PropertiesBonifačić, Marija / Asmus, Klaus-Dieter / Gray, Kimberly A. et al. | 2003
- 1313
-
Hydrogen Peroxide Photolysis in Acidic Aqueous Solutions Containing Chloride Ions. I. Chemical MechanismYu, Xiao-Ying / Barker, John R. et al. | 2003
- 1325
-
Hydrogen Peroxide Photolysis in Acidic Aqueous Solutions Containing Chloride Ions. II. Quantum Yield of HO•(Aq) RadicalsYu, Xiao-Ying / Barker, John R. et al. | 2003
- 1333
-
OH Reactivity and UV Spectra of Propane, n-Propyl Bromide, and Isopropyl BromideKozlov, Sergey N. / Orkin, Vladimir L. / Huie, Robert E. / Kurylo, Michael J. et al. | 2003
- 1339
-
Electronic Spectrum of Cobalt-Free Corrins Calculated by TDDFT MethodJaworska, Maria / Kazibut, Gabriela / Lodowski, Piotr et al. | 2003
- 1348
-
Ab Initio Study of an H24O12 ZwitterionAnick, David J. et al. | 2003
- 1359
-
Structure and Bonding in B6 - and B6: Planarity and AntiaromaticityAlexandrova, Anastassia N. / Boldyrev, Alexander I. / Zhai, Hua-Jin / Wang, Lai-Sheng / Steiner, Erich / Fowler, Patrick W. et al. | 2003
- 1370
-
Agostic vs π-Interactions in Complexes of Ethynylsilanes and Ethynylgermanes with Cu+ in the Gas PhaseCorral, Inés / Mó, Otilia / Yáñez, Manuel et al. | 2003
- 1370
-
Agostic vs pi-Interactions in Complexes of Ethynylsilanes and Ethynylgermanes with Cu^+ in the Gas PhaseCorral, I. / Mo, O. / Yanez, M. et al. | 2003
- 1377
-
First-Principle Study of Molecular Springs under Shear DeformationKang, Hong Seok / Bernholc, J. et al. | 2003
- 1384
-
Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional TheoryLynch, Benjamin J. / Zhao, Yan / Truhlar, Donald G. et al. | 2003
- 1389
-
Dissociation of Difluoroethylenes. I. Global Potential Energy Surface, RRKM, and VTST CalculationsGonzález-Vázquez, Jesús / Fernández-Ramos, Antonio / Martínez-Núñez, Emilio / Vázquez, Saulo A. et al. | 2003
- 1398
-
Dissociation of Difluoroethylenes. II. Direct Classical Trajectory Study of the HF Elimination from 1,2-DifluoroethyleneGonzález-Vázquez, Jesús / Martínez-Núñez, Emilio / Fernández-Ramos, Antonio / Vázquez, Saulo A. et al. | 2003
- 1405
-
Theoretical Study of the Low-Lying Electronically Excited States of OBrOVetter, Reinhard / Ritschel, Thomas / Zülicke, Lutz / Peterson, Kirk A. et al. | 2003
- 1413
-
Surface Heterogeneity and Diffusion in the Desorption of Methanol from WO3(001) SurfacesMa, S. / Amar, F. G. / Frederick, B. G. et al. | 2003
- 1424
-
Theoretical Investigation of the Low-Energy States of CpMoCl(PMe3)2 and Their Role in the Spin-Forbidden Addition of N2 and COJensen, Vidar R. / Poli, Rinaldo et al. | 2003
- 1433
-
Unusual Temperature Dependence of Proton Transfer 3. Classical Kramers' Theory versus the Landau−Zener Curve-Crossing FormulationCohen, Boiko / Leiderman, Pavel / Huppert, Dan et al. | 2003
- 1441
-
Photoinduced Anisotropy in Spin-Coated Films of Chiral Smectic Copolymethacrylates Containing Azobenzene Side GroupsRosenhauer, R. / Kozlovsky, M. V. / Stumpe, J. et al. | 2003
- 1447
-
Time-Resolved Electron Paramagnetic Resonance Study of the First Excited Triplet States of Dibenzocycloheptadienylidene and Diphenylmethylene DerivativesAkiyama, Kimio / Suzuki, Atsuko / Morikuni, Hiromi / Tero-Kubota, Shozo et al. | 2003
- 1452
-
Solvent Polarity Dependence of Photoinduced Charge Separation and Recombination Processes of Ferrocene−C60 DyadsFujitsuka, Mamoru / Tsuboya, Norie / Hamasaki, Ryo / Ito, Masateru / Onodera, Shinji / Ito, Osamu / Yamamoto, Yoshinori et al. | 2003
- 1459
-
Comprehensive Studies on Dual Excitation Behavior of Double Proton versus Charge Transfer in 4-(N-Substituted amino)-1H-pyrrolo[2,3-b]pyridinesCheng, Chung-Chih / Chang, Chen-Pin / Yu, Wei-Shan / Hung, Fa-Tsai / Liu, Yun-I / Wu, Guo-Ray / Chou, Pi-Tai et al. | 2003
- 1472
-
Ultraviolet Photodissociation Dynamics of Cl2 and CFCl3 Adsorbed on Water Ice SurfacesYabushita, Akihiro / Kawasaki, Masahiro / Sato, Shinri et al. | 2003
- 1478
-
The Lowest Photoexcited Triplet State of Subphthalocyanine in Solid and Fluid Environments. Time-Resolved Electron Paramagnetic Resonance StudiesYamauchi, Seigo / Takahashi, Akihiro / Iwasaki, Yohei / Unno, Masashi / Ohba, Yasunori / Higuchi, Jiro / Blank, Aharon / Levanon, Haim et al. | 2003
- 1486
-
Infrared Spectroscopy of Matrix-Isolated Polycyclic Aromatic Compounds and Their Ions. 6. Polycyclic Aromatic Nitrogen HeterocyclesMattioda, A. L. / Hudgins, D. M. / Bauschlicher, C. W. / Rosi, M. / Allamandola, L. J. et al. | 2003
- 1499
-
Kinetic Studies on the Reactions of Hydroxyl Radicals with Cyclic Ethers and Aliphatic DiethersMoriarty, Jennie / Sidebottom, Howard / Wenger, John / Mellouki, Abdelwahid / Le Bras, Georges et al. | 2003
- 1506
-
Solvated Electron Pairing with Earth Alkaline Metals in THF. 1. Formation and Structure of the Pair with Divalent MagnesiumRenou, F. / Mostafavi, M. / Archirel, P. / Bonazzola, L. / Pernot, P. et al. | 2003
- 1517
-
Kinetics and Mechanism of the Addition of Aliphatic Amines to Transient SilenesLeigh, William J. / Li, Xiaojing et al. | 2003
- 1525
-
Kinetics and Mechanism for the Metalation of 5,10,15,20-Tetrakis(pentafluorophenyl)porphyrin with Bis(β-diketonato)copper(II) Complexes in Supercritical Carbon Dioxide and n-HexaneInada, Yasuhiro / Sato, Hideyuki / Liu, Shi-jun / Horita, Taichi / Funahashi, Shigenobu et al. | 2003
- 1525
-
Kinetics and Mechanism for the Metalation of 5,10,15,20-Tetrakis(pentafluorophenyl)porphyrin with Bis(beta-diketonato)copper(II) Complexes in Supercritical Carbon Dioxide and n-HexaneInada, Y. / Sato, H. / Liu, S.-j. / Horita, T. / Funahashi, S. et al. | 2003
- 1532
-
Dissociation, Relaxation, and Incubation in the Pyrolysis of Neopentane: Heat of Formation for tert-Butyl RadicalSrinivasan, N. K. / Kiefer, J. H. / Tranter, R. S. et al. | 2003
- 1540
-
Microsolvation of Alkali and Halide Ions in Acetonitrile ClustersNguyen, Tao-Nhân V. / Peslherbe, Gilles H. et al. | 2003
- 1551
-
Density Functional Theory Investigation of the Reaction of the Chlorine Atom−Carbon Disulfide Molecular Complex with Dimethylbutane: Implications for Tertiary Selectivity in Alkane Photochlorination ReactionsWang, Dongqi / Phillips, David Lee / Fang, Wei-Hai et al. | 2003
- 1557
-
Photochemistry of HCl(H2O)4: Cluster Model of the Photodetachment of the Chloride Anion in WaterSobolewski, Andrzej L. / Domcke, Wolfgang et al. | 2003
- 1563
-
Differences and Similarities in the Reactivity of Peroxynitrite Anion and Peroxynitrous Acid with Ebselen. A Theoretical Study †Musaev, Djamaladdin G. / Hirao, Kimihiko et al. | 2003
- 1574
-
Structures and Hydrogen Bonding Analysis of N,N-Dimethylformamide and N,N-Dimethylformamide−Water Mixtures by Molecular Dynamics SimulationsLei, Yi / Li, Haoran / Pan, Haihua / Han, Shijun et al. | 2003
- 1584
-
Theoretical Studies for the Structural Properties and Electron Transfer Reactivity of C4H5N/C4H5N+ Coupling SystemSun, Qiao / Bu, Yuxiang / Qin, Mei et al. | 2003
- 1597
-
Electronic Structure Properties of Carbazole-like Compounds: Implications for Asphaltene FormationGarcía-Cruz, I. / Martínez-Magadán, J. M. / Guadarrama, P. / Salcedo, R. / Illas, F. et al. | 2003
- 1604
-
Coupled Cluster Theory Determination of the Heats of Formation of Combustion-Related Compounds: CO, HCO, CO2, HCO2, HOCO, HC(O)OH, and HC(O)OOHFeller, David / Dixon, David A. / Francisco, Joseph S. et al. | 2003
- 1618
-
Ab Initio and Variational Transition-State Theory Study of the CF3CF2OCH3 + OH Reaction Using Integrated Methods: Mechanism and KineticsEspinosa-García, J. et al. | 2003
- 1627
-
Electron Delocalization in Isocyanates, Formamides, and Ureas: Importance of Orbital InteractionsBharatam, Prasad V. / Moudgil, Rajnish / Kaur, Damanjit et al. | 2003
- 1635
-
Gas Phase Reactions between SiH4 and B2H6: A Theoretical StudyHu, Shao-Wen / Wang, Yi / Wang, Xiang-Yun et al. | 2003
- 1641
-
Quantum Chemical Study on the Decomposition of N2O with O-, O2 -, and O3 -Karlsen, Elly J. / Pettersson, Lars G. M. et al. | 2003
- 1647
-
Stabilization of an All-Nitrogen Molecule by Oxygen Insertion: Dissociation Pathways of N8O6Strout, Douglas L. et al. | 2003
- 1651
-
Ab Initio MP2 and DFT Study of the Thermal Syn Elimination Reaction in Ethyl FormateHermida-Ramón, Jose M. / Rodríguez-Otero, Jesús / Cabaleiro-Lago, Enrique M. et al. | 2003
- 1655
-
Using Constrained Schrodinger Equations to Separate Resonant and Inductive Substituent Effects: A New Methodology for Parametrizing Simple Models in ChemistryJanesko, B. G. / Gallek, C. J. / Yaron, D. et al. | 2003
- 1655
-
Using Constrained Schrödinger Equations to Separate Resonant and Inductive Substituent Effects: A New Methodology for Parametrizing Simple Models in ChemistryJanesko, Benjamin G. / Gallek, Craig J. / Yaron, David et al. | 2003
- 1664
-
On Chemical Reactors That Can CountGorecki, J. / Yoshikawa, K. / Igarashi, Y. et al. | 2003
- 1670
-
Magnesium Clusters: Structural and Electronic Properties and the Size-Induced Nonmetal-to-Metal TransitionJellinek, Julius / Acioli, Paulo H. et al. | 2003
- 1671
-
Resonant Ionization Using IR Light: A New Tool To Study the Spectroscopy and Dynamics of Gas-Phase Molecules and Clustersvon Helden, Gert / van Heijnsbergen, Deniz / Meijer, Gerard et al. | 2003
- 1689
-
S1 → S n and S2 → S n Absorption of Azulene: Femtosecond Transient Spectra and Excited State CalculationsFoggi, Paolo / Neuwahl, Frederik V. R. / Moroni, Laura / Salvi, Pier Remigio et al. | 2003
- 1697
-
Luminescent Polymer Containing the Eu(III) Complex Having Fast Radiation Rate and High Emission Quantum EfficiencyHasegawa, Yasuchika / Yamamuro, Masaki / Wada, Yuji / Kanehisa, Nobuko / Kai, Yasushi / Yanagida, Shozo et al. | 2003
- 1703
-
On the Electronic Structure of [1Fe] Fe−S Complexes from Anionic Photoelectron SpectroscopyYang, Xin / Wang, Xue-Bin / Fu, You-Jun / Wang, Lai-Sheng et al. | 2003
- 1710
-
Combined Matrix-Isolation FT-IR and Theoretical Study of the Intrinsic Tautomeric, Vibrational, and H-Bonding Properties of N4-MethoxycytosineRamaekers, Riet / Dehaen, Wim / Adamowicz, Ludwik / Maes, Guido et al. | 2003
- 1720
-
Midinfrared and Quantum-Chemical Study of the Structure, Conformation, and Isomerization of the Unstable CH3CH2OCN MoleculePasinszki, Tibor / Havasi, Balázs / Kovács, Attila et al. | 2003
- 1727
-
Exploration of the Laser-Assisted Clustering and Reactivity of Trimethylaluminum with and without NH3Demchuk, Alexander / Simpson, Steven / Koplitz, Brent et al. | 2003
- 1734
-
The Fenton Reaction. Dependence of the Rate on pHKremer, Mordechai L. et al. | 2003
- 1742
-
Synergy in the Autoxidation of S(IV) Inhibited by Phenolic CompoundsPasiuk-Bronikowska, Wanda / Bronikowski, Tadeusz / Ulejczyk, Marek et al. | 2003
- 1749
-
Gas-Phase Flow and Diffusion Analysis of the Droplet-Train/Flow-Reactor Technique for the Mass-Accommodation ProcessesMorita, Akihiro / Sugiyama, Masakazu / Koda, Seiichiro et al. | 2003
- 1760
-
Salt-Bridge Transition State for the Charge Separation Co(H2O)4 2+ → CoOH(H2O)2 + + H3O+Beyer, Martin K. / Metz, Ricardo B. et al. | 2003
- 1763
-
Oxidation of Nitrite by Peroxynitrous AcidMaurer, Patrick / Thomas, Chris F. / Kissner, Reinhard / Rüegger, Heinz / Greter, Oswald / Röthlisberger, Ursula / Koppenol, Willem H. et al. | 2003
- 1770
-
Formation and Decay of an Aromatic Vinyl Cation in Supercritical CF3HArita, Toshihiko / Kajimoto, Okitsugu et al. | 2003
- 1776
-
Kinetics of the Reaction of C2Cl3 with Cl2Kostina, Sofya A. / Bryukov, Mikhail G. / Shestov, Alexander A. / Knyazev, Vadim D. et al. | 2003
- 1779
-
Identification of a Surface Alkylperoxy Radical in the Photocatalytic Oxidation of Acetone/O2 over TiO2Attwood, Anna L. / Edwards, John L. / Rowlands, Christopher C. / Murphy, Damien M. et al. | 2003
- 1783
-
Mercury Monoxide: A Systematic Investigation of Its Ground Electronic StateShepler, Benjamin C. / Peterson, Kirk A. et al. | 2003
- 1788
-
Ab Initio/RRKM Study of the Potential Energy Surface of Triplet Ethylene and Product Branching Ratios of the C(3P) + CH4 ReactionKim, Gap-Sue / Nguyen, Thanh Lam / Mebel, Alexander M. / Lin, Sheng H. / Nguyen, Minh Tho et al. | 2003
- 1797
-
New Approach for Determining the Conformational Features of Pseudorotating Ring Molecules Utilizing Calculated and Measured NMR Spin−Spin Coupling ConstantsWu, Anan / Cremer, Dieter et al. | 2003
- 1811
-
Raman, Infrared, and Surface-Enhanced Raman Spectroscopy in Combination with ab Initio and Density Functional Theory Calculations on 10-Isopropyl-10H-phenothiazine-5-oxideBolboaca, M. / Iliescu, T. / Paizs, Cs. / Irimie, F. D. / Kiefer, W. et al. | 2003
- 1819
-
Gaussian-3 Molecular Orbital Study of the Reaction of Boron with Methylamine and the Decomposition Paths of the Reaction ProductsSo, Suk Ping et al. | 2003
- 1825
-
Analysis of the Pyramidalization of the Peptide Group Nitrogen: Implications for Molecular Mechanics Energy FunctionsMannfors, Berit E. / Mirkin, Noemi G. / Palmo, Kim / Krimm, Samuel et al. | 2003
- 1833
-
Rapid Estimation of Zero-Point Energies of Molecules Using Hartree−Fock Atomic Partial ChargesRuzsinszky, Adrienn / Kristyán, Sándor / Margitfalvi, József L. / Csonka, Gábor I. et al. | 2003
- 1840
-
Molecular Geometry of Monomeric and Dimeric Yttrium Trichloride from Gas-Phase Electron Diffraction and Quantum Chemical CalculationsRéffy, Balázs / Marsden, Colin J. / Hargittai, Magdolna et al. | 2003
- 1850
-
Theoretical Study of Two-Photon Absorption Properties of a Series of Double-Layer Paracyclophane DerivativesZhou, Xin / Ren, Ai-Min / Feng, Ji-Kang / Liu, Xiao-Juan et al. | 2003
- 1859
-
Analyses of Nucleation Rates from Molecular Dynamics Simulations. II. Weight Functions, Generation of Stochastic Times, and Realistic UncertaintiesJacob, E. Jean / Bartell, Lawrence S. et al. | 2003
- 1867
-
Trimerization of Ethyne: Growth and Evolution of Ring Currents in the Formation of the Benzene RingHavenith, Remco W. A. / Fowler, Patrick W. / Jenneskens, Leonardus W. / Steiner, Erich et al. | 2003
- 1872
-
Density Functional Theory Calculations of the Electron Paramagnetic Resonance Parameters for VO2+ ComplexesSaladino, Alexander C. / Larsen, Sarah C. et al. | 2003
- 1879
-
Gas Phase Generation of HCCCS and CCCHS Radicals from Anionic Precursors. The Rearrangement of CCCHS to HCCCS. A Joint Experimental and Theoretical StudyPeppe, Salvatore / Dua, Suresh / McAnoy, Andrew M. / Bowie, John H. et al. | 2003
- 1887
-
Electronic Structure of C5N2, C6N2, and Isoelectronic MoleculesChuchev, K. / BelBruno, J. J. et al. | 2003
- 1891
-
Thermodynamic Investigation on Self-Association of Alcohols in Carbon Tetrachloride by FT-NMR SpectroscopyShekaari, Hemayat / Modarress, Hamid / Hadipour, Naser et al. | 2003
- 1896
-
Comment on “Initiation and Abstraction Reactions in the Pyrolysis of Acetone”Cawood, Charles N. / Furue, Hiroshi / Mousavipour, S. Hosein / Pacey, Philip D. et al. | 2003
- 1897
-
Comparative Studies on Energy Relaxation Dynamics of Directly Linked ZnII Porphyrin Dimers with Different Dihedral AnglesCho, Hyun Sun / Song, Jae Kyu / Ha, Jeong-Hyon / Cho, Sung / Kim, Dongho / Yoshida, Naoya / Osuka, Atsuhiro et al. | 2003
- 1904
-
Vibrational Energy Relaxation of Selectively Excited Aromatic Molecules in Solution: The Effect of a Methyl Rotor and Its Chemical SubstitutionAssmann, J. / Benten, R. v. / Charvat, A. / Abel, B. et al. | 2003
- 1914
-
Ultrafast Dynamics of Dye Molecules in Solution as a Function of TemperatureLiu, Jian-Yong / Fan, Wen-Hui / Han, Ke-Li / Xu, Da-Li / Lou, Nan-Quan et al. | 2003
- 1918
-
Measurement of Solvent Dynamics Effects on the Electron Transfer Reaction of Co(NH3)4ox+ in Mixed Solvents: A Quantitative ApproachAnbalagan, K. / Geethalakshmi, T. / Poonkodi, S. P. R. et al. | 2003
- 1928
-
Matrix Isolation Spectra and ab Initio Calculations of Isothiocyanic Acid Complexes with Carbon MonoxideWierzejewska, Maria / Olbert-Majkut, Adriana et al. | 2003
- 1935
-
Reactions of Titanium Dioxides with Acetylene Molecules. A Matrix Isolation FTIR and Density Functional StudyMiao, Lei / Dong, Jian / Yu, Liang / Zhou, Mingfei et al. | 2003
- 1941
-
Near-Infrared Spectroscopic Study of Hydrogen Bonding in Chiral and Racemic Octan-2-olCzarnecki, Mirosław A. et al. | 2003
- 1945
-
Observation of Electronic Spectra of Three Isomers of 2,6-Difluoropyridine−Water ClustersNibu, Yoshinori / Okabe, Chie / Shimada, Hiroko et al. | 2003
- 1955
-
Near Edge X-ray Absorption Spectra of Some Small Polyatomic MoleculesPrince, Kevin C. / Richter, Robert / de Simone, Monica / Alagia, Michele / Coreno, Marcello et al. | 2003
- 1964
-
The Rate and Equilibrium Constants for the Reaction NO3 • + Cl- ⇄ NO3 - + Cl• in Aqueous SolutionsPoskrebyshev, G. A. / Huie, R. E. / Neta, P. et al. | 2003
- 1971
-
Determination of the High-Pressure Limiting Rate Coefficient and the Enthalpy of Reaction for OH + SO2Blitz, Mark A. / Hughes, Kevin J. / Pilling, Michael J. et al. | 2003
- 1979
-
Spectroscopic Study of Aqueous H2SO4 at Different Temperatures and Compositions: Variations in Dissociation and Optical PropertiesLund Myhre, Cathrine E. / Christensen, Daniel H. / Nicolaisen, Flemming M. / Nielsen, Claus J. et al. | 2003