Correlation between Energy, Polarizability, and Hardness Profiles in the Isomerization Reaction of HNO and ClNO (Unknown)
- New search for: Sicilia, E.
- New search for: Russo, N.
- New search for: Mineva, T.
- New search for: Sicilia, E.
- New search for: Russo, N.
- New search for: Mineva, T.
In:
The Journal of Physical Chemistry A
;
105
, 2
;
442-450
;
2001
- Article (Journal) / Electronic Resource
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Title:Correlation between Energy, Polarizability, and Hardness Profiles in the Isomerization Reaction of HNO and ClNO
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Additional title:J. Phys. Chem. A
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Contributors:
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Published in:The Journal of Physical Chemistry A ; 105, 2 ; 442-450
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Publisher:
- New search for: American Chemical Society
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Publication date:2001-01-18
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ISSN:
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Coden:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:Unknown
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Source:
Table of contents – Volume 105, Issue 2
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.
- 293
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The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in ChemistryGordon, Mark S. / Freitag, Mark A. / Bandyopadhyay, Pradipta / Jensen, Jan H. / Kairys, Visvaldas / Stevens, Walter J. et al. | 2001
- 308
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Investigation of CO2/Fluorine Interactions through the Intermolecular Effects on the 1H and 19F Shielding of CH3F and CHF3 at Various Temperatures and PressuresYonker, Clement R. / Palmer, Bruce J. et al. | 2001
- 315
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Photodissociation of Partially Fluorinated Alkyl Iodides in Their A-BandKavita, K. / Das, Puspendu K. et al. | 2001
- 319
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NO (v‘ ‘ = 0) Rotational Distributions from the Photodissociation of Organometallic Nitrosyls in the Charge Transfer RegionBartz, Jeffrey A. / Odawara, Shino / Collier, Sarah A. / Meisel, Karl M. / Burke, Kevin P. / Cekola, James J. / Leroi, George E. et al. | 2001
- 325
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Solvent Dependence of Charge Separation and Charge Recombination Rates in Porphyrin−Fullerene DyadImahori, Hiroshi / El-Khouly, Mohamed E. / Fujitsuka, Mamoru / Ito, Osamu / Sakata, Yoshiteru / Fukuzumi, Shunichi et al. | 2001
- 333
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Ultrafast Photodissociation Dynamics of Ni(CO)4Fuss, W. / Schmid, W. E. / Trushin, S. A. et al. | 2001
- 340
-
Direct Measurements of the Charge-Recombination Dynamics of Geminate Ion Pairs Formed upon Electron-Transfer Quenching at High Donor ConcentrationVauthey, Eric et al. | 2001
- 349
-
Collision-Induced Dissociation of Nitrobenzene Molecular Cations at Low Energies by Crossed-Beam Tandem Mass SpectrometryChawla, Rahul / Shukla, Anil / Futrell, Jean et al. | 2001
- 354
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Photofragment Translational Spectroscopy of 1-Bromo-3-fluorobenzene and 1-Bromo-4-fluorobenzene at 266 nmGu, Xi-Bin / Wang, Guang-Jun / Huang, Jian-Hua / Han, Ke-Li / He, Guo-Zhong / Lou, Nan-Quan et al. | 2001
- 363
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Conformational Analysis, Barriers to Internal Rotation, ab Initio Calculations, and Vibrational Assignment of 4-Fluoro-1-butyneGuirgis, Gamil A. / Zhu, Xiaodong / Bell, Stephen / Durig, James R. et al. | 2001
- 374
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Field Ionization of Aliphatic Ketones by Intense Femtosecond LaserWu, Chengyin / Xiong, Yijia / Ji, Na / He, Yong / Gao, Zhen / Kong, Fan'ao et al. | 2001
- 378
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Kinetic Study on Reactions of 1- and 2-Methylvinoxy Radicals with O2Oguchi, Tatsuo / Miyoshi, Akira / Koshi, Mitsuo / Matsui, Hiroyuki / Washida, Nobuaki et al. | 2001
- 383
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Cyano, Amino, and Trifluoromethyl Substituent Effects on the Claisen RearrangementAviyente, Viktorya / Houk, K. N. et al. | 2001
- 392
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Photodissociation of Nitric Oxide from Nitrosyl Metalloporphyrins in Micellar SolutionsAdachi, Haruna / Sonoki, Hirotaka / Hoshino, Mikio / Wakasa, Masanobu / Hayashi, Hisaharu / Miyazaki, Yoshio et al. | 2001
- 399
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Elementary Processes in Photoinduced Proton Transfers in 2-Hydroxy-1-(N-morpholinomethyl)naphthalene and 7-Hydroxy-8-(N-morpholinomethyl)quinoline in Liquid Solutionsde Bekker, Erik J. A. / Pugzlys, Audrius / Varma, Cyril A. G. O. et al. | 2001
- 410
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Effects of Noise and Coupling on the Spatiotemporal Dynamics in a Linear Array of Coupled Chemical ReactorsZhong, Shi / Xin, Houwen et al. | 2001
- 416
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g- and A-Tensor Calculations in the Zero-Order Approximation for Relativistic Effects of Ni Complexes and Ni(CO)3H as Model Complexes for the Active Center of [NiFe]-HydrogenaseStein, Matthias / van Lenthe, Erik / Baerends, Evert J. / Lubitz, Wolfgang et al. | 2001
- 426
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Quantum Chemistry Investigation on the Dihydrogen Bond between Silicane and AmmoniumZhu, Wei-Liang / Puah, Chum Mok / Tan, Xiao-Jian / Jiang, Hua-Liang / Chen, Kai-Xian et al. | 2001
- 432
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A Gaussian-2 and Gaussian-3 Study of Alkoxide Anion Decompositions. 1. H2 and CH4 Eliminations of the Methoxide, Ethoxide, Isopropoxide, and tert-Butoxide AnionsChiu, S.-W. / Lau, Justin Kai-Chi / Li, Wai-Kee et al. | 2001
- 442
-
Correlation between Energy, Polarizability, and Hardness Profiles in the Isomerization Reaction of HNO and ClNOSicilia, E. / Russo, N. / Mineva, T. et al. | 2001
- 451
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Excitation Energies from Time-Dependent Density Functional Theory for Linear Polyene Oligomers: Butadiene to DecapentaeneHsu, Chao-Ping / Hirata, So / Head-Gordon, Martin et al. | 2001
- 459
-
Quantum Thermal Annealing with Renormalization: Application to a Frustrated Model ProteinLee, Yong-Han / Berne, B. J. et al. | 2001
- 465
-
Tetrazane: Hartree−Fock, Gaussian-2 and -3, and Complete Basis Set Predictions of Some Thermochemical Properties of N4H6Ball, David W. et al. | 2001
- 471
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Theoretical Study of OH−O2−Isoprene Peroxy RadicalsLei, Wenfang / Zhang, Renyi / McGivern, W. Sean / Derecskei-Kovacs, Agnes / North, Simon W. et al. | 2001
- 478
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Theoretical Calculations on the NCCP Potential Energy SurfaceKwon, Ohyun / McKee, Michael L. et al. | 2001
- 484
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Dipole Moments of Partially Bound Lewis Acid−Base AdductsFiacco, D. L. / Mo, Y. / Hunt, S. W. / Ott, M. E. / Roberts, A. / Leopold, K. R. et al. | 2001
- 494
-
Ab Initio Characterization of the Structure, Vibrational, and Energetic Properties of Br-·HOCl, Cl-·HOBr, and Br-·HOBr Anionic ComplexesFlowers, Bradley A. / Francisco, Joseph S. et al. | 2001
- 501
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Conformations and Thermodynamic Properties of Sulfur Homocycles. 1. The S5, S6, S7, and S8 MoleculesCioslowski, Jerzy / Szarecka, Agnieszka / Moncrieff, David et al. | 2001
- 506
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A Born−Oppenheimer Ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation on Preferential Solvation of Na+ in Aqueous Ammonia SolutionTongraar, Anan / Rode, Bernd Michael et al. | 2001
- 511
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Chemical Reactivity and Selectivity: Local HSAB Principle versus Frontier Orbital TheoryChattaraj, P. K. et al. | 2001
- 514
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Decimated Signal Diagonalization for Fourier Transform SpectroscopyBelkić, Dž. / Dando, P. A. / Main, J. et al. | 2001