Volume 109; Issue 42

Journal of Physical Chemistry A

Volume 109; Issue 42

1

Activation Energies of Pericyclic Reactions: Performance of DFT, MP2, and CBS-QB3 Methods for the Prediction of Activation Barriers and Reaction Energetics of 1,3-Dipolar Cycloadditions, and Revised Activation Enthalpies for a Standard Set of Hydrocarbon Pericyclic Reactions

Ess, Daniel H., Houk, K. N.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 518 KB

english, 2005

2

Stability and Reactivity of All-Metal Aromatic and Antiaromatic Systems in Light of the Principles of Maximum Hardness and Minimum Polarizability

Chattaraj, P. K., Roy, D. R., Elango, M., Subramanian, V.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 380 KB

english, 2005

3

Theoretical Study on the Small Clusters of LiH, NaH, BeH 2 , and MgH 2

Chen, Yung-Lung, Huang, Chun-Huei, Hu, Wei-Ping

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 469 KB

english, 2005

4

Ring Closure Dynamics of BTE-Based Photochromic Switches: Perfluoro- versus Perhydrocyclopentene Derivatives

Hania, P. R., Pugzlys, A., Lucas, L. N., de Jong, J. J. D., Feringa, B. L., van Esch, J. H., Jonkman, H. T., Duppen, K.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 306 KB

english, 2005

5

Quantum Effects in an Exoergic, Barrierless Reaction at High Collision Energies

Martinazzo, Rocco, Tantardini, Gian Franco

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 122 KB

english, 2005

6

The Hydrogen Bonding Properties of Cytosine: A Computational Study of Cytosine Complexed with Hydrogen Fluoride, Water, and Ammonia

Hunter, Ken C., Rutledge, Lesley R., Wetmore, Stacey D.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 221 KB

english, 2005

7

Spectroscopic and Theoretical Evidence for the Elusive Intermediate of the Photoinitiated and Thermal Rearrangements of Photochromic Spiropyrans

Minkin, Vladimir I., Metelitsa, Anatoly V., Dorogan, Igor V., Lukyanov, Boris S., Besugliy, Serguei O., Micheau, Jean-Claude

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 325 KB

english, 2005

8

Structural and Conformational Properties of 1,1,1-Trifluoro-2-propanol Investigated by Microwave Spectroscopy and Quantum Chemical Calculations

Møllendal, Harald

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 110 KB

english, 2005

9

A Simplified Eigenvector-Following Technique for Locating Transition Points in an Energy Landscape

Mauro, John C., Loucks, Roger J., Balakrishnan, Jitendra

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 237 KB

english, 2005

10

1,4- vs 1,3-Prototropic Mechanism for Intramolecular Double Proton Transfer Reaction in Monothiooxalic Acid. Theoretical Investigation of Potential Energy Surface

Raynaud, Christophe, Daudey, Jean-Pierre, Maron, Laurent, Jolibois, Franck

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 148 KB

english, 2005

11

Chiral Discrimination in Lithium Complexes of Bis(5 H -pyrroles) and Bis(oxazolines)

Alkorta, Ibon, Picazo, Oscar, Elguero, José

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 135 KB

english, 2005

12

Oxidative Addition of the Fluoromethane C−F Bond to Pd. An ab Initio Benchmark and DFT Validation Study

de Jong, G. Theodoor, Bickelhaupt, F. Matthias

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 313 KB

english, 2005

13

On the Origin of the Ultrafast Internal Conversion of Electronically Excited Pyrimidine Bases

Zgierski, Marek Z., Patchkovskii, Serguei, Fujiwara, Takashige, Lim, Edward C.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 102 KB

english, 2005

14

Observation of the π···H Hydrogen-Bonded Ternary Complex, (C 2 H 4 ) 2 H 2 O, Using Matrix Isolation Infrared Spectroscopy

Thompson, Matthew G. K., Lewars, Errol G., Parnis, J. Mark

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 147 KB

english, 2005

15

Electronic and Infrared Spectroscopy of [Benzene−(Methanol) n ] + ( n = 1−6)

Enomoto, Satoko, Miyazaki, Mitsuhiko, Fujii, Asuka, Mikami, Naohiko

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 269 KB

english, 2005

16

Matrix Isolation Infrared Spectroscopic and Theoretical Studies on the Reactions of Niobium and Tantalum Mono- and Dioxides with Methane

Wang, Guanjun, Lai, Sixue, Chen, Mohua, Zhou, Mingfei

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 161 KB

english, 2005

17

Transition State Spectroscopy of the Photoinduced Ca + CH 3 F Reaction. 1. A Cluster Isolated Chemical Reaction Study

Gaveau, M.-A., Gloaguen, E., Fournier, P.-R., Mestdagh, J.-M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 84 KB

english, 2005

18

Hydrated Electron Yields in the Heavy Ion Radiolysis of Water

LaVerne, Jay A., Štefanić, Igor, Pimblott, Simon M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 173 KB

english, 2005

19

Asymmetric Indolylmaleimide Derivatives and Their Complexation with Zinc(II)−Cyclen

Kaletaş, Başak Kükrer, Joshi, Hem C., van der Zwan, Gert, Fanti, Marianna, Zerbetto, Francesco, Goubitz, Kees, De Cola, Luisa, König, Burkhard, Williams, René M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 432 KB

english, 2005

20

Interplay of One- and Two-Step Channels in Electrovibrational Two-Photon Absorption

Polyutov, S., Minkov, I., Gel'mukhano, F., Ågren, H.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 124 KB

english, 2005

21

Physical Properties and Intermolecular Dynamics of an Ionic Liquid Compared with Its Isoelectronic Neutral Binary Solution

Shirota, Hideaki, Castner, Edward W.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 380 KB

english, 2005

22

Water Clusters on Graphite: Methodology for Quantum Chemical A Priori Prediction of Reaction Rate Constants

Xu, S., Irle, S., Musaev, D. G., Lin, M. C.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 299 KB

english, 2005

23

Energetics of Hydroxybenzoic Acids and of the Corresponding Carboxyphenoxyl Radicals. Intramolecular Hydrogen Bonding in 2-Hydroxybenzoic Acid

Pinto, Susana S., Diogo, Hermínio P., Guedes, Rita C., Costa Cabral, Benedito J., Minas da Piedade, Manuel E., Martinho Simões, José A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 299 KB

english, 2005

24

Rules for Generating Conformers and Their Relative Energies in n -Alkanes with a Heteroelement O or S: Ethers and Alcohols, or Sulfides and Thiols

Vansteenkiste, P., Pauwels, E., Van Speybroeck, V., Waroquier, M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 135 KB

english, 2005

25

Tailoring Transition Metal Complexes for Nonlinear Optics Applications. 2. A Theoretical Investigation of the Second-Order Nonlinear Optical Properties of M(CO) 5 L Complexes (M = Cr, W; L = Py, PyCHO, Pyz, PyzBF 3 , BPE, BPEBF 3 )

Bruschi, Maurizio, Fantucci, Piercarlo, Pizzotti, Maddalena

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 157 KB

english, 2005

26

Simple Ethers as Models of Sugar Molecules in Calculations of Vertical Excitation Energies of DNA and RNA Nucleosides

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 211 KB

english, 2005

27

Radiolytic Transformations of Chlorinated Phenols and Chlorinated Phenoxyacetic Acids

Peller, Julie, Kamat, Prashant V.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 196 KB

english, 2005

28

Experimental Strategy for Characterization of Essential Dynamical Variables in Oscillatory Systems: Effect of Double-Layer Capacitance on the Stability of Electrochemical Oscillators

Kiss, István Z., Kazsu, Zoltán, Gáspár, Vilmos

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 133 KB

english, 2005

29

Solvent Effects on Peroxynitrite Structure and Properties from QM/MM Simulations

González Lebrero, Mariano C., Perissinotti, Laura L., Estrin, Darío A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 208 KB

english, 2005

30

Electric Field Fluctuations Drive Vibrational Dephasing in Water

Eaves, Joel D., Tokmakoff, Andrei, Geissler, Phillip L.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 421 KB

english, 2005

31

Site-Specific H/D Exchange of p -Methoxyphenol Studied by Resonant Two-Photon Ionization and Mass-Analyzed Threshold Ionization Spectroscopy

Yuan, L. W., Li, C., Tzeng, W. B.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 109 KB

english, 2005

32

Testing the Three Step Excited State Proton Transfer Model by the Effect of an Excess Proton

Gepshtein, Rinat, Leiderman, Pavel, Genosar, Liat, Huppert, Dan

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 275 KB

english, 2005

33

Low-Temperature Rotational Relaxation of CO in Self-Collisions and in Collisions with Ne and He

Amaral, G. A., Aoiz, F. J., Bañares, L., Barr, J., Herrero, V. J., Martínez-Haya, B., Menéndez, M., Pino, G. A., Tanarro, I., Torres, I., Verdasco, J. E.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 240 KB

english, 2005

34

Rotationally Resolved Electronic Spectra of 1,2-Dimethoxybenzene and the 1,2-Dimethoxybenzene−Water Complex

Yi, John T., Ribblett, Jason W., Pratt, David W.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 180 KB

english, 2005

35

Ab Initio Molecular Dynamics Simulations of an Excited State of X - (H 2 O) 3 (X = Cl, I) Complex

Kołaski, M., Lee, Han Myoung, Pak, Chaeho, Dupuis, M., Kim, Kwang S.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 136 KB

english, 2005

36

Competition between van der Waals and Hydrogen Bonding Interactions: Structure of the trans -1-Naphthol/N 2 Cluster

Xantheas, Sotiris S., Roth, Wolfgang, Fischer, Ingo

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 115 KB

english, 2005

37

Effects of Polarization of 1.4 μm Femtosecond Laser Pulses on the Formation and Fragmentation of Naphthalene Molecular Ions Compared at the Same Effective Ionization Intensity

Yatsuhashi, Tomoyuki, Nakashima, Nobuaki

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 69 KB

english, 2005

38

A Theoretical Study of the Mechanism of the Water-Catalyzed HCl Elimination Reactions of CHXCl(OH) (X = H, Cl) and HClCO in the Gas Phase and in Aqueous Solution

Phillips, David Lee, Zhao, Cunyuan, Wang, Dongqi

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 1.33 MB

english, 2005

39

Photoinduced Ethane Formation from Reaction of Ethene with Matrix-Isolated Ti, V, or Nb Atoms

Thompson, Matthew G. K., Parnis, J. Mark

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 99 KB

english, 2005

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