Complexation of Na^+ and K^+ to Aromatic Amino Acids: A Density Functional Computational Study of Cation-pi Interactions (Englisch)
- Neue Suche nach: Dunbar, R. C.
- Neue Suche nach: Dunbar, R. C.
In:
JOURNAL OF PHYSICAL CHEMISTRY A
;
104
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8067-8074
;
2000
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ISSN:
- Aufsatz (Zeitschrift) / Print
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Titel:Complexation of Na^+ and K^+ to Aromatic Amino Acids: A Density Functional Computational Study of Cation-pi Interactions
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Beteiligte:Dunbar, R. C. ( Autor:in )
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Erschienen in:JOURNAL OF PHYSICAL CHEMISTRY A ; 104 ; 8067-8074
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Verlag:
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Erscheinungsdatum:01.01.2000
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Format / Umfang:8 pages
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ISSN:
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Medientyp:Aufsatz (Zeitschrift)
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Format:Print
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Sprache:Englisch
- Neue Suche nach: 541 / 540
- Weitere Informationen zu Dewey Decimal Classification
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Klassifikation:
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Optical Limiting Chromophores. Correlation Effects in Computing Triplet−Triplet Absorption Energies of Organic MoleculesAlbert, Israel D. L. / Marks, Tobin J. / Ratner, Mark A. / Rauh, R. David et al. | 2000
- 845
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Density Functional Study of Absorption and Resonance Raman Spectra of Pyromellitic Diahydride (PMDA) AnionAndruniow, T. / Pawlikowski, M. / Zgierski, M. Z. et al. | 2000
- 852
-
Topological Analysis of the Electron Localization Function (ELF) Applied to the Electrophilic Aromatic SubstitutionFuster, Franck / Sevin, Alain / Silvi, Bernard et al. | 2000
- 859
-
Molecular Transition Metal Oxides: Ab Initio and Density Functional Electronic Structure Study of Tungsten Oxide ClustersTsipis, Athanassios C. / Tsipis, Constantinos A. et al. | 2000
- 866
-
Calculation of Substituent Effects on pK a Values for Pyrone and Dihydropyrone Inhibitors of HIV-1 ProteaseTopol, Igor A. / Burt, Stanley K. / Rashin, Alexander A. / Erickson, John W. et al. | 2000
- 873
-
The Role of Dark States in the Photodynamics of the Green Fluorescent Protein Examined with Two-Color Fluorescence Excitation SpectroscopyJung, G. / Mais, S. / Zumbusch, A. / Bräuchle, C. et al. | 2000
- 878
-
Photoelectron Spectroscopy and Circular Dichroism in Chiral Biomolecules: l-AlaninePowis, Ivan et al. | 2000
- 883
-
Luminescence and Energy Transfer of [Ru(bpy)3]2+, [Cr(ox)3]3-, and [Os(bpy)3]2+ in Three-Dimensional Oxalato-Networksvon Arx, Marianne E. / Burattini, Emanuele / Hauser, Andreas / van Pieterson, Liesbeth / Pellaux, René / Decurtins, Silvio et al. | 2000
- 894
-
Determination of the Ground and Excited State Dipole Moments of Free Base Chlorin and IsobacteriochlorinSingh, Amarnauth / Huang, Wen-Ying / Johnson, Lawrence W. et al. | 2000
- 899
-
Solvent and Intramolecular Effects on the Absorption Spectrum of Betaine-30Lobaugh, John / Rossky, Peter J. et al. | 2000
- 908
-
Alkali Metal NMR Chemical Shielding as a Probe of Local Structure: An Experimental and Theoretical Study of Rb+ in Halide Lattices ‖de Dios, Angel C. / Walling, Ann / Cameron, Ian / Ratcliffe, Christopher I. / Ripmeester, John A. et al. | 2000
- 915
-
Carbon−Oxygen Bond Dissociation Enthalpies in Peroxyl RadicalsKranenburg, Marieke / Ciriano, Maria Victoria / Cherkasov, Artem / Mulder, Peter et al. | 2000
- 922
-
Theoretical Analysis of Concerted and Stepwise Mechanisms of Diels−Alder Reaction between Butadiene and EthyleneSakai, Shogo et al. | 2000
- 928
-
Selected Ion Flow Tube Studies of Air Plasma Cations Reacting with AlkylbenzenesArnold, Susan T. / Dotan, Itzhak / Williams, Skip / Viggiano, A. A. / Morris, Robert A. et al. | 2000
- 935
-
Mechanism of the Reaction of CH3SO with NO2 in Relation to Atmospheric Oxidation of Dimethyl Sulfide: Experimental and Theoretical StudyKukui, Alexander / Bossoutrot, Valérie / Laverdet, Gérard / Bras, Georges Le et al. | 2000
- 947
-
Direct Space Representation of the Metallic BondSilvi, Bernard / Gatti, Carlo et al. | 2000
- 954
-
Vibrational Spectroscopy and ab Initio Calculations on [N(C2F5SO2)2]- and the Corresponding Superacid HN(C2F5SO2)2Johansson, Patrik / Tegenfeldt, Jörgen / Lindgren, Jan et al. | 2000
- 962
-
Interactions of Molecular Hydrogen with Alkali Metal Halides in Argon Matrices: A Computational ModelMcKee, Michael L. / Sweany, Ray L. et al. | 2000
- 968
-
The Acetylene−Ammonia Dimer as a Prototypical C−H···N Hydrogen-Bonded System: An Assessment of Theoretical ProceduresHartmann, Michael / Radom, Leo et al. | 2000
- 974
-
Geometry, Vibrational Frequencies, and Ionization Energies of BeX2 (X = F, Cl, Br, and I)Lee, Edmond P. F. / Wright, Timothy G. et al. | 2000
- 982
-
C6F6 and sym-C6F3H3: Ab Initio and DFT Studies of Structure, Vibrations, and Inelastic Neutron Scattering SpectraBraden, Dale A. / Hudson, Bruce S. et al. | 2000
- 990
-
A Theoretical Study of the Cluster Vibrations in Cr2O2, Cr2O3, and Cr2O4Xiang, Kai-hua / Pandey, Ravindra / Recio, J. M. / Francisco, E. / Newsam, John M. et al. | 2000
- 995
-
Theoretical Study of the Double Proton Transfer in the CHX−XH···CHX−XH (X = O, S) ComplexesJaque, Pablo / Toro-Labbé, Alejandro et al. | 2000
- 1004
-
Density Functional Study on Phenol Derivative−Ammonia Complexes in the Gas PhaseAbkowicz-Bieñko, Agnieszka J. / Latajka, Zdzisław et al. | 2000
- 1009
-
Three-Dimensional Photodissociation Dynamics of Rotational State Selected Methyl IodideXie, Daiqian / Guo, Hua / Amatatsu, Yoshiaki / Kosloff, Ronnie et al. | 2000
- 1020
-
Effects of Alkyl Substituents on the Excited States of Naphthalene: Semiempirical StudyMora-Diez, Nelaine / Boyd, Russell J. / Heard, George L. et al. | 2000
- 1030
-
Ab Initio Investigation of XCH2CH2 and XCHCH3 Radicals (X = F, Cl, Br)Zheng, Xuming / Phillips, David Lee et al. | 2000
- 1039
-
Hartree−Fock and Density Functional Theory ab Initio Calculation of Optical Rotation Using GIAOs: Basis Set DependenceCheeseman, James R. / Frisch, Michael J. / Devlin, Frank J. / Stephens, Philip J. et al. | 2000
- 1047
-
Experimental Charge Density of α-Glycine at 23 KDestro, Riccardo / Roversi, Pietro / Barzaghi, Mario / Marsh, Richard E. et al. | 2000
- 1047
-
Experimental Charge Density of alpha-Glycine at 23 KDestro, R. / Roversi, P. / Barzaghi, M. / Marsh, R. E. et al. | 2000
- 1055
-
Orientation of Asymmetric Top Molecules in a Uniform Electric Field: Calculations for Species without Symmetry AxesKong, Wei / Bulthuis, Jaap et al. | 2000
- 1064
-
Estimating Heats of Formation of Hydrocarbon Radicals by a Combination of Semiempirical Calculation and Family Correlation with Experimental ValuesMa, Xiaoliang / Schobert, Harold H. et al. | 2000
- 1075
-
Comment on “Fluorescence of Antiaromatic Systems: An Experimental and Theoretical Study of 1,3,5-Tri-tert-butylpentalene”Bearpark, Michael J. / Robb, Michael A. et al. | 2000
- 1078
-
Reply to Comment on “Fluorescence of Antiaromatic Systems: An Experimental and Theoretical Study of 1,3,5-Tri-tert-butyl-pentalene”Falchi, Anna / Gellini, Cristina / Salvi, Pier Remigio / Hafner, Klaus et al. | 2000
- 1079
-
Formation of Ca+ (EtOH) m from Alcohol Solutions of CaCl2Kohno, Jun-ya / Mafuné, Fumitaka / Kondow, Tamotsu et al. | 2000
- 1085
-
Monomer Exchange and Concentration Fluctuations of Micelles. Broad-Band Ultrasonic Spectrometry of the System Triethylene Glycol Monohexyl Ether/WaterTelgmann, T. / Kaatze, U. et al. | 2000
- 1095
-
Hot Molecule as an Intermediate in Multiphoton Reaction: Two-Photon Decarbonylation of CoumarinYatsuhashi, Tomoyuki / Nakashima, Nobuaki et al. | 2000
- 1100
-
Light-Induced Opening of the Intramolecular Hydrogen Bond of UV Absorbers of the 2-(2-Hydroxyphenyl)-1,3,5-triazine and the 2-(2-Hydroxyphenyl)benzotriazole TypeWaiblinger, Frank / Keck, Juergen / Stein, Martin / Fluegge, Anja P. / Kramer, Horst E. A. / Leppard, David et al. | 2000
- 1107
-
Dynamics of H2 and C2H4 Elimination in the Y + C2H6 ReactionStauffer, Hans U. / Hinrichs, Ryan Z. / Schroden, Jonathan J. / Davis, H. Floyd et al. | 2000
- 1117
-
Negative Ion Electron Photodetachment from a Near-Blackbody Photon SourceJanaway, Gordon A. / Brauman, John I. et al. | 2000
- 1121
-
Ab Initio Calculations of Cooperativity Effects on Clusters of Methanol, Ethanol, 1-Propanol, and MethanethiolSum, Amadeu K. / Sandler, Stanley I. et al. | 2000
- 1130
-
Electronic Decoupling in Ground and Excited States of Asymmetric BiarylsBaumgarten, Martin / Gherghel, Lileta / Friedrich, Jan / Jurczok, Martin / Rettig, Wolfgang et al. | 2000
- 1141
-
Rotational Spectra of Seven Conformational Isomers of 1-HexeneFraser, G. T. / Suenram, R. D. / Lugez, C. L. et al. | 2000
- 1147
-
Precipitation Reactions in Water ClustersFox, Brigitte S. / Beyer, Martin K. / Achatz, Uwe / Joos, Stefan / Niedner-Schatteburg, Gereon / Bondybey, Vladimir E. et al. | 2000
- 1147
-
Precipitation Reaction in Water ClustersFox, B. S. / Beyer, M. K. / Achatz, U. / Joos, S. / Niedner-Schatteburg, G. / Bondybey, V. E. et al. | 2000
- 1152
-
Reactions of Laser-Ablated Osmium and Ruthenium Atoms with Nitrogen. Matrix Infrared Spectra and Density Functional Calculations of Osmium and Ruthenium Nitrides and DinitridesCitra, Angelo / Andrews, Lester et al. | 2000
- 1162
-
ESE Studies of Pristine Paramagnetic Species of C60 Powder SamplesPinhal, Nelson M. / Vugman, Ney V. / Herbst, Marcelo H. / Dias, Gilson H. M. et al. | 2000
- 1165
-
Rate Constants for the Reactions of OH Radicals with CH3OCF2CHF2, CHF2OCH2CF2CHF2, CHF2OCH2CF2CF3, and CF3CH2OCF2CHF2 over the Temperature Range 250−430 KTokuhashi, Kazuaki / Takahashi, Akifumi / Kaise, Masahiro / Kondo, Shigeo / Sekiya, Akira / Yamashita, Shiro / Ito, Haruaki et al. | 2000
- 1171
-
Tropospheric Oxidation Mechanism of Dimethyl Ether and Methyl FormateGood, David A. / Francisco, Joseph S. et al. | 2000
- 1186
-
Initial Reactions in Chemical Vapor Deposition of Ta2O5 from TaCl5 and H2O. An Ab Initio StudySiodmiak, Magdalena / Frenking, Gernot / Korkin, Anatoli et al. | 2000
- 1196
-
Effects of Trimethylpyridine Addition on forward and backward Electron Transfer between Triplet States of C60/C70 and 2-NaphtholsEl-Kemary, Maged / El-Khouly, Mohamed / Fujitsuka, Mamoru / Ito, Osamu et al. | 2000
- 1201
-
The Rates and Mechanisms of Water Exchange of Actinide Aqua Ions: A Variable Temperature 17O NMR Study of U(H2O)10 4+, UF(H2O)9 3+, and Th(H2O)10 4+Farkas, Ildikó / Grenthe, Ingmar / Bányai, István et al. | 2000
- 1207
-
Gas-Phase Pyrolyses of 2-Nitropropane and 2-Nitropropanol: Shock-Tube KineticsZhang, Yi-Xue / Bauer, S. H. et al. | 2000
- 1217
-
The Gas-Phase Pyrolysis of 2,2-Dinitropropane: Shock-Tube KineticsZhang, Yi-Xue / Bauer, S. H. et al. | 2000
- 1226
-
Oxidation of Phenols by Triplet Aromatic Ketones in Aqueous SolutionCanonica, Silvio / Hellrung, Bruno / Wirz, Jakob et al. | 2000
- 1233
-
The Reaction of C6H5 with CO: Kinetic Measurement and Theoretical Correlation with the Reverse ProcessNam, Gi-Jung / Xia, Wensheng / Park, J. / Lin, M. C. et al. | 2000
- 1240
-
Kinetics of the Reactions between Sulfide Radical Cation Complexes, [S∴S]+ and [S∴N]+, and Superoxide or Carbon Dioxide Radical AnionsBonifačić, Marija / Hug, Gordon L. / Schöneich, Christian et al. | 2000
- 1246
-
Theoretical Study of Tetramethyl- and Tetra-tert-butyl-Substituted Cyclobutadiene and TetrahedraneBalci, Metin / McKee, Michael L. / Schleyer, Paul von Ragué et al. | 2000
- 1256
-
Intramolecular Proton Transfer in Glycine Radical CationRodríguez-Santiago, L. / Sodupe, M. / Oliva, A. / Bertran, J. et al. | 2000
- 1262
-
A Valence Bond Study of the Bonding in First Row Transition Metal Hydride Cations: What Energetic Role Does Covalency Play? †Galbraith, John Morrison / Shurki, Avital / Shaik, Sason et al. | 2000
- 1271
-
The Potential Energy Surface and Ro-Vibrational States of He−CH+Meuwly, Markus / Wright, Nicholas J. et al. | 2000
- 1278
-
X-ray Absorption Spectroscopy (XAS) Study of the Hydration Structure of Yttrium(III) Cations in Liquid and Glassy States: Eight or Nine-Fold Coordination?Díaz-Moreno, Sofía / Muñoz-Páez, Adela / Chaboy, Jesús et al. | 2000
- 1287
-
Polyiodine and Polyiodide Species in an Aqueous Solution of Iodine + KI: Theoretical and Experimental StudiesCalabrese, Vincent T. / Khan, Arshad et al. | 2000
- 1293
-
Determination of Distributed Polarizabilities from a Statistical Analysis of Induction EnergiesDehez, François / Soetens, Jean-Christophe / Chipot, Christophe / Ángyán, János G. / Millot, Claude et al. | 2000
- 1304
-
Electronic Structure Study of the N2O Isomers Using Post-Hartree−Fock and Density Functional Theory CalculationsWang, Feng / Harcourt, Richard D. et al. | 2000
- 1311
-
Structural and Conformational Studies of N,N-Dichloroethanamine and N,N-Dichloro-2-propanamine by Gas Electron Diffraction Combined with ab Initio CalculationsEgawa, Toru / Ohtsubo, Masataka / Nakagawa, Hideki / Kuze, Nobuhiko / Fujiwara, Hideo / Konaka, Shigehiro et al. | 2000
- 1319
-
The r e Structure of CyclopropaneGauss, Jürgen / Cremer, Dieter / Stanton, John F. et al. | 2000
- 1325
-
Electronic States and Potential Energy Surfaces of WC2Dai, Dingguo / Balasubramanian, K. et al. | 2000
- 1332
-
High-Level ab Initio Calculations of Torsional Potential of Phenol, Anisole, and o-Hydroxyanisole: Effects of Intramolecular Hydrogen BondTsuzuki, Seiji / Houjou, Hirohiko / Nagawa, Yoshinobu / Hiratani, Kazuhisa et al. | 2000
- 1337
-
Molecular Electrostatics, Energetics, and Dynamics of the Alkylation of Naphthalene: Positional Isomerization of Monoalkylnaphthalenes at Hartree−Fock and Correlated Levels with BSSE CorrectionsTasi, Gyula / Mizukami, Fujio / Toba, Makoto / Niwa, Shu-ichi / Pálinkó, István et al. | 2000
- 1346
-
Bond Rupture in the Radiolysis of n-Alkanes: An Application of Gel Permeation Chromatography to Studies of Radical Scavenging by IodineWojnarovits, Laszlo / Schuler, Robert H. et al. | 2000
- 1359
-
"Proton Affinities of Primary Alkanols: An Appraisal of the Kinetic Method"Thomas, P. D. / Cooks, R. G. / Vekey, K. / Drahos, L. / Wesdemiotis, C. et al. | 2000
- 1359
-
Comments on “Proton Affinities of Primary Alkanols: An Appraisal of the Kinetic Method”Thomas, Peter D. / Cooks, R. Graham / Vékey, Károly / Drahos, László / Wesdemiotis, Chrys et al. | 2000
- 1362
-
Comment on “High-Level ab Initio and Density Functional Study of the CH + NO Reaction Product Branching”East, Allan L. L. / Allen, W. D. et al. | 2000
- 1362
-
"High-Level ab Initio and Density Functional Study of the CH + NO Reaction Product Branching"East, A. L. / Allen, W. D. et al. | 2000
- 1363
-
Response to Comment on “High-Level ab Initio and Density Functional Study of the CH + NO Reaction Product Branching”Jursic, Branko S. et al. | 2000
- 1365
-
Solvent Influences on the Photophysics of Naphthalene: Fluorescence and Triplet State Properties in Aqueous Solutions and in Cyclodextrin ComplexesGrabner, Gottfried / Rechthaler, Karl / Mayer, Bernd / Köhler, Gottfried / Rotkiewicz, Krystyna et al. | 2000
- 1377
-
Intramolecular Donor−Acceptor Interactions in Jet-Cooled Bichromophoric Molecules: Comparison between SiMe2 and CMe2 SpacersZehnacker, A. / Lahmani, F. / van Walree, C. A. / Jenneskens, L. W. et al. | 2000
- 1388
-
Photophysical Properties of Hemicyanine Dyes Intercalated in Na−Fluorine MicaKim, Jiho / Lee, Minyung / Yang, Jae-Hun / Choy, Jin-Ho et al. | 2000
- 1393
-
Penning Ionization of (NH2)2CX (X = O, S) with He*(23S) Metastable Atoms. Difference of Anisotropic Interaction around N, O, and S AtomsKishimoto, Naoki / Osada, Yukio / Ohno, Koichi et al. | 2000
- 1400
-
Velocity Relaxation of Fast Hydrogen Atoms by Collisions with Rare Gases, N2, O2, and N2OShin, Seung Keun / Kang, Tae Yeon / Kim, Hong Lae / Park, Chan Ryang et al. | 2000
- 1405
-
Anisotropy Effects in Methyl Chloride Ionization by Metastable Neon Atoms at Thermal EnergiesAlbertí, M. / Lucas, J. M. / Brunetti, B. / Pirani, F. / Stramaccia, M. / Rosi, M. / Vecchiocattivi, F. et al. | 2000
- 1416
-
Energy-Resolved Collision-Induced Dissociation of Fe2(CO) y + (y = 1−9)Markin, Eugene M. / Sugawara, Ko-ichi et al. | 2000
- 1423
-
Hydrogen Bonding in Alcohol Clusters: A Comparative Study by Infrared Cavity Ringdown Laser Absorption SpectroscopyProvencal, Robert A. / Casaes, Raphael N. / Roth, Katja / Paul, Joshua B. / Chapo, Chris N. / Saykally, Richard J. / Tschumper, Gregory S. / Schaefer, Henry F. et al. | 2000
- 1430
-
Intra- and Intermolecular π-Type Hydrogen Bonding in Aryl Alcohols: UV and IR−UV Ion Dip SpectroscopyMons, Michel / Robertson, Evan G. / Simons, John P. et al. | 2000
- 1430
-
Intra- and Intermolecular pi-Type Hydrogen Bonding in Aryl Alcohols: UV and IR-UV Ion Dip SpectroscopyMons, M. / Robertson, E. G. / Simons, J. P. et al. | 2000
- 1438
-
Effect of Axial Substitution on the Optical Limiting Properties of Indium PhthalocyaninesShirk, James S. / Pong, Richard G. S. / Flom, Steven R. / Heckmann, Heino / Hanack, Michael et al. | 2000
- 1450
-
A Photoelectron−Photoion Coincidence Study of the ICH2CN Ion Dissociation: Thermochemistry of •CH2CN, +CH2CN, and ICH2CNLafleur, Rick D. / Szatary, Balint / Baer, Tomas et al. | 2000
- 1456
-
Conformational Geometries and Conformation-Dependent Photophysics of Jet-Cooled 1,3-DiphenylpropaneEast, Allan L. L. / Cid-Aguero, Pedro / Liu, Haisheng / Judge, Richard H. / Lim, Edward C. et al. | 2000
- 1461
-
Transient Absorption Probe of Intermolecular Triplet Excimer of Naphthalene in Fluid Solutions: Identification of the Species Based on Comparison to the Intramolecular Triplet Excimers of Covalently-Linked DimersWang, Xiaohong / Kofron, William G. / Kong, Shuqin / Rajesh, C. S. / Modarelli, David A. / Lim, Edward C. et al. | 2000
- 1466
-
A Study of the Nitrogen NMR Spectra of Azoles and their Solvent DependenceJaszuński, Michał / Mikkelsen, Kurt V. / Rizzo, Antonio / Witanowski, Michał et al. | 2000
- 1474
-
Pathway Studies in Si(2p) Inner-Shell Processes of H2Si(CH3)2 by Mass Spectrometry and the Photoion−Photoion Coincidence Method in the Range 24−133 eVBoo, Bong Hyun / Liu, Zhaoyang / Koyano, Inosuke et al. | 2000
- 1482
-
Absolute Rate Constants of Elementary Reaction Steps in Radiation-Induced Peroxidation of Unsaturated Fatty AcidsKatušin-Ražem, Branka / Ražem, Dušan et al. | 2000
- 1495
-
Oscillations in the Bromomalonic Acid/Bromate System Catalyzed by [Ru(phen)3]2+Szalai, Istvan / Oslonovitch, Julia / Försterling, Horst-Dieter et al. | 2000
- 1499
-
Coupled Cluster and Second-Order Moller-Plesset Perturbation Studies of the Mechanism of the Gas-Phase Atom-Radical Reaction of Atomic Hydrogen with CF~2 RadicalFrancisco, J. S. et al. | 2000
- 1499
-
Coupled Cluster and Second-Order Møller−Plesset Perturbation Studies of the Mechanism of the Gas-Phase Atom−Radical Reaction of Atomic Hydrogen with CF2 RadicalFrancisco, Joseph S. et al. | 2000
- 1505
-
An Experimental and Computational Study of the Kinetics and Mechanism of the Reaction of Methyl Formate with Cl AtomsGood, David A. / Hansen, Jaron / Kamoboures, Mike / Santiono, Randy / Francisco, Joseph S. et al. | 2000
- 1512
-
Intramolecular Triplet Energy Transfer in Metal Polypyridine Complexes Bearing Ethynylated Aromatic GroupsEl-ghayoury, Abdelkrim / Harriman, Anthony / Khatyr, Abderrahim / Ziessel, Raymond et al. | 2000
- 1524
-
Deuterium Isotope Effects on Reaction Rates of Ground State Zr with Ethylene and PropylenePorembski, Meredith / Weisshaar, James C. et al. | 2000
- 1532
-
Bimolecular Kinetics at Low Temperatures Using FTIR Matrix Isolation Spectroscopy: Some Caveats. Thermokinetic Parameters for the Reaction of Fulvenones with Pyridine in Pyridine MatrixesAndraos, John et al. | 2000
- 1544
-
Is There a Magnetic Field Effect on Electrochemical Kinetics?Devos, Olivier / Aaboubi, Omar / Chopart, Jean-Paul / Olivier, Alain / Gabrielli, Claude / Tribollet, Bernard et al. | 2000
- 1549
-
Topological Analysis of Experimental Electron Densities. 3. Potassium Hydrogen(+)−Tartrate at 15 KKoritsanszky, T. / Zobel, D. / Luger, P. et al. | 2000
- 1557
-
Characterization of Keto-Enol Tautomerism of Acetyl Derivatives from the Analysis of Energy, Chemical Potential, and HardnessPérez, Patricia / Toro-Labbé, Alejandro et al. | 2000
- 1563
-
Frequency-Dependent Molecular Polarizability Calculated within an Interaction ModelJensen, Lasse / Åstrand, Per-Olof / Sylvester-Hvid, Kristian O. / Mikkelsen, Kurt V. et al. | 2000
- 1570
-
Decomposition and Isomerization of the CH~3CHCIO Radical: ab Initio and RRKM StudyHou, H. / Wang, B. / Gu, Y. et al. | 2000
- 1570
-
Decomposition and Isomerization of the CH3CHClO Radical: ab Initio and RRKM StudyHou, Hua / Wang, Baoshan / Gu, Yueshu et al. | 2000
- 1576
-
Acetic Anhydride in the Gas Phase, Studied by Electron Diffraction and Infrared Spectroscopy, Supplemented With ab Initio Calculations of Geometries and Force FieldsWu, Guang / Van Alsenoy, C. / Geise, H. J. / Sluyts, E. / Van der Veken, B. J. / Shishkov, I. F. / Khristenko et al. | 2000
- 1588
-
Ionization Bands and Electron Affinities of Mixed Boron−Nitrogen B n N n Clusters (n = 3,4,5)Deleuze, M. S. / Giuffreda, M. G. / François, J.-P. / Cederbaum, L. S. et al. | 2000
- 1597
-
Ab Initio Study of Molecular and Electronic Structures of Early Transition Metal Trihydrides MH3 (M = Sc, Ti, V, Fe)Balabanov, Nikolai B. / Boggs, James E. et al. | 2000
- 1602
-
Can O−H Acid be More Acidic Than Its S−H Analog? A G2 Study of Fluoromethanols and FluoromethanethiolsBurk, Peeter / Koppel, Ilmar A. / Rummel, Alar / Trummal, Aleksander et al. | 2000
- 1608
-
Theoretical Study of the Twisted Intramolecular Charge Transfer in 1-PhenylpyrroleProppe, Boris / Merchán, Manuela / Serrano-Andrés, Luis et al. | 2000
- 1617
-
Halogen Bonding in Fluoroalkylhalides: A Quantum Chemical Study of Increasing Fluorine SubstitutionValerio, Gabriele / Raos, Guido / Meille, Stefano V. / Metrangolo, Pierangelo / Resnati, Giuseppe et al. | 2000
- 1621
-
Reduction of the Aqueous Mercuric Ion by Sulfite: UV Spectrum of HgSO3 and Its Intramolecular Redox ReactionVan Loon, Lisa / Mader, Elizabeth / Scott, Susannah L. et al. | 2000
- 1627
-
Raman Spectroscopic Measurements of Scandium(III) Hydration in Aqueous Perchlorate Solution and ab Initio Molecular Orbital Studies of Scandium(III) Water Clusters: Does Sc(III) Occur as a Hexaaqua Complex?Rudolph, Wolfram W. / Pye, Cory C. et al. | 2000
- 1640
-
Characterization of the Reaction Products of Laser-Ablated Lanthanide Metal Atoms with Molecular Hydrogen. Infrared Spectra of LnH, LnH2, LnH3, and LnH4 Molecules in Solid ArgonWillson, Stephen P. / Andrews, Lester et al. | 2000
- 1648
-
Reactions of Laser-Ablated Ga, In, and T1 Atoms with Nitrogen Atoms and Molecules. Infrared Spectra and Density Functional Calculations of GaN, NGaN, NInN, and the M~3N and MN~3 MoleculesZhou, M. / Andrews, L. et al. | 2000
- 1648
-
Reactions of Laser-Ablated Ga, In, and Tl Atoms with Nitrogen Atoms and Molecules. Infrared Spectra and Density Functional Calculations of GaN, NGaN, NInN, and the M3N and MN3 MoleculesZhou, Mingfei / Andrews, Lester et al. | 2000
- 1656
-
Reactions of Laser-Ablated Aluminum Atoms with Nitrogen Atoms and Molecules. Infrared Spectra and Density Functional Calculations for the AlN2, Al2N, Al2N2, AlN3, and Al3N MoleculesAndrews, Lester / Zhou, Mingfei / Chertihin, George V. / Bare, William D. / Hannachi, Yacine et al. | 2000
- 1662
-
Time-Resolved EPR and Optical Studies of Intermoiety Interactions in the Lowest Triplet State of L-Shaped Dimers of Naphthalene: Conformation Dependence of Excitation Exchange InteractionTerazima, Masahide / Cai, Jianjian / Lim, Edward C. et al. | 2000
- 1670
-
Infared Stimulated Emission of N2O Trapped in Argon Matrices: Comparison with O3 and CO2Chabbi, H. / Dahoo, P. R. / Gauthier-Roy, B. / Vasserot, A.-M. / Abouaf-Marguin, L. et al. | 2000
- 1674
-
Reaction of HO2 with ClO: Flow Tube Studies of Kinetics and Product Formation between 215 and 298 KKnight, G. P. / Beiderhase, T. / Helleis, F. / Moortgat, G. K. / Crowley, J. N. et al. | 2000
- 1686
-
Spur Decay of the Solvated Electron in Picosecond Radiolysis Measured with Time-Correlated Absorption Spectroscopy †Bartels, David M. / Cook, Andrew R. / Mudaliar, Mohan / Jonah, Charles D. et al. | 2000
- 1692
-
Infrared Absorption Cross-Section Measurements for Nitrous Acid (HONO) at Room TemperatureBarney, William S. / Wingen, Lisa M. / Lakin, Matthew J. / Brauers, Theo / Stutz, Jochen / Finlayson-Pitts, Barbara J. et al. | 2000
- 1700
-
Kinetic and Modeling Studies of the Reaction of Hydroxyl Radicals with TetrachloroethyleneTichenor, LeAnn B. / Graham, John L. / Yamada, Takahiro / Taylor, Philip H. / Peng, Jingping / Hu, Xiaohua / Marshall, Paul et al. | 2000
- 1708
-
Temperature-Dependent Quenching Rate Constants of NF(aΔ)Manke, Gerald C. / Henshaw, Thomas L. / Madden, Timothy J. / Hager, Gordon D. et al. | 2000
- 1715
-
Diffusion of H2SO4 in Humidified Nitrogen: Hydrated H2SO4Hanson, D. R. / Eisele, F. et al. | 2000
- 1720
-
Frontier Bonds in QM/MM Methods: A Comparison of Different ApproachesReuter, Nathalie / Dejaegere, Annick / Maigret, Bernard / Karplus, Martin et al. | 2000
- 1736
-
A Novel Energy Partition for Gaining New Insight into Aromaticity and ConjugationYu, Zhong-Heng / Xuan, Zheng-Qian / Wang, Tong-Xin / Yu, Hai-Min et al. | 2000
- 1748
-
An Accurate Description of the Bergman Reaction Using Restricted and Unrestricted DFT: Stability Test, Spin Density, and On-Top Pair Density †Gräfenstein, Jürgen / Hjerpe, Angelica M. / Kraka, Elfi / Cremer, Dieter et al. | 2000
- 1762
-
Low Frequency Raman Active Vibrations in Fullerenes. 1. Monopolar ModesEisler, Hans-Jürgen / Gilb, Stefan / Hennrich, Frank H. / Kappes, Manfred M. et al. | 2000
- 1769
-
Low Frequency Raman Active Vibrations in Fullerenes. 2. Quadrupolar ModesEisler, Hans-Jürgen / Hennrich, Frank H. / Gilb, Stefan / Kappes, Manfred M. et al. | 2000
- 1774
-
A Thermochemical and Theoretical Study of the Phenylpyridine IsomersRibeiro da Silva, M. A. V. / Matos, M. A. R. / Rio, C. A. / Morais, V. M. F. / Wang, J. / Nichols, G. / Chickos, J. S. et al. | 2000
- 1779
-
Properties of Atoms in Molecules: Atoms Forming MoleculesHernández-Trujillo, Jesús / Bader, Richard F. W. et al. | 2000
- 1795
-
Direct Observation of Spin Forbidden Proton-Transfer Reactions: 3NO- + HA → 1HNO + A-Janaway, Gordon A. / Brauman, John I. et al. | 2000
- 1799
-
Quantum Transition State Theory for the Collinear H + H 2 ReactionLiao, Jie-Lou / Pollak, Eli et al. | 2000
- 1804
-
Effect of Steric Hindrance on the Dynamics of Charge Recombination within Geminate Ion PairsVauthey, Eric et al. | 2000
- 1811
-
Origin of Magnetic Field Effect in the Photolysis of 7-Silanorbornadiene Derivatives in SolutionTaraban, Marc B. / Kruppa, Alexander I. / Volkova, Olga S. / Ovcharenko, Ivan V. / Musin, Ryza N. / Leshina, Tatyana V. / Korolenko, Eric C. / Kitahara, Kazue et al. | 2000
- 1817
-
Correlation between Crystal and Electronic Structures in Diketopyrrolopyrrole Pigments as Viewed from Exciton Coupling EffectsMizuguchi, Jin et al. | 2000
- 1822
-
Vibrational Circular Dichroism, Predominant Conformations, and Hydrogen Bonding in (S)-(−)-3-Butyn-2-olWang, Feng / Polavarapu, Prasad L. et al. | 2000
- 1827
-
Spectroscopic Characteristics and Intermolecular Interactions of Thiophene/Phenylene Co-Oligomers in SolutionsLee, Sung Ae / Hotta, Shu / Nakanishi, Fusae et al. | 2000
- 1834
-
The Radical Cation and Lowest Rydberg States of 1,4-Diaza[2.2.2]bicyclooctane (DABCO)Balakrishnan, Gurusamy / Keszthelyi, Tamás / Wilbrandt, Robert / Zwier, Jurriaan M. / Brouwer, Albert M. / Buma, Wybren Jan et al. | 2000
- 1842
-
Triplet Excited-State Properties of the Monomer and Aggregate of Bis(2,4,6-trihydroxyphenyl)squaraineSanthosh, U. / Das, Suresh et al. | 2000
- 1848
-
Cobalt Corrin Catalyzed Photoreduction of CO2Grodkowski, J. / Neta, P. et al. | 2000
- 1854
-
Standing Wave Oscillations in an Electrocatalytic ReactionStrasser, Peter / Christoph, Johannes / Lin, Wen-Feng / Eiswirth, Markus / Hudson, John L. et al. | 2000
- 1861
-
Pyrolysis of Furan: Ab Initio Quantum Chemical and Kinetic Modeling StudiesSendt, Karina / Bacskay, George B. / Mackie, John C. et al. | 2000