Volume 109; Issue 10

Journal of Physical Chemistry A

Volume 109; Issue 10

1

Femtosecond Fluorescence Dynamics of Rotation-Restricted Azobenzenophanes: New Evidence on the Mechanism of trans → cis Photoisomerization of Azobenzene

Lu, Ying-Chih, Diau, Eric Wei-Guang, Rau, Hermann

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 609 KB

english, 2005

2

Non-Watson−Crick Base Pairing in RNA. Quantum Chemical Analysis of the cis Watson−Crick/Sugar Edge Base Pair Family

Šponer, Judit E., Špačková, Nad'a, Kulhánek, Petr, Leszczynski, Jerzy, Šponer, Jiří

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 188 KB

english, 2005

3

Photophysics of Octabutoxy Phthalocyaninato-Ni(II) in Toluene: Ultrafast Experiments and DFT/TDDFT Studies

Gunaratne, Tissa C., Gusev, Alexey V., Peng, Xinzhan, Rosa, Angela, Ricciardi, Giampaolo, Baerends, Evert Jan, Rizzoli, Corrado, Kenney, Malcolm E., Rodgers, Michael A. J.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 404 KB

english, 2005

4

Unimolecular and Bimolecular Calculations for HN 2

Caridade, P. J. S. B., Rodrigues, S. P. J., Sousa, F., Varandas, A. J. C.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 253 KB

english, 2005

5

Anharmonic, Temperature, and Matrix Effects on the Molecular Structure and Vibrational Frequencies of Lanthanide Trihalides LnX 3 (Ln = La, Lu; X = F, Cl)

Lanza, Giuseppe, Minichino, Camilla

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 316 KB

english, 2005

6

Ab Initio Study of the Influence of Trimer Formation on One- and Two-Bond Spin−Spin Coupling Constants Across an X−H−Y Hydrogen Bond: AH:XH:YH 3 Complexes for A, X = 19 F, 35 Cl and Y = 15 N, 31 P

Del Bene, Janet E., Elguero, José, Alkorta, Ibon, Mó, Otilia, Yáñez, Manuel

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 61 KB

english, 2005

7

Influence of Pb(II) on the Radical Properties of Humic Substances and Model Compounds

Giannakopoulos, E., Christoforidis, K. C., Tsipis, A., Jerzykiewicz, M., Deligiannakis, Y.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 234 KB

english, 2005

8

Ar-Matrix IR Spectra of 5-Halouracils Interpreted by Means of DFT Calculations

Dobrowolski, Jan Cz., Rode, Joanna E., Kołos, Robert, Jamróz, Michał H., Bajdor, Krzysztof, Mazurek, Aleksander P.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 356 KB

english, 2005

9

Ozonolysis of Fluoroethene: Theoretical Study of Unimolecular Decomposition Paths of Primary and Secondary Fluorozonide

Ljubić, Ivan, Sabljić, Aleksandar

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 627 KB

english, 2005

10

Proton Affinities of Borane−Amines: Consequences on Dihydrogen Bonding

Patwari, G. Naresh

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 116 KB

english, 2005

11

IR Kinetic Spectroscopy Investigation of the CH 4 + O( 1 D) Reaction

Chen, Hong-bing, Thweatt, W. D., Wang, Jinjin, Glass, Graham P., Curl, R. F.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 167 KB

english, 2005

12

A Fast Flow Tube Study of Gas Phase H/D Exchange of Multiply Protonated Ubiquitin

Geller, Orit, Lifshitz, Chava

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 189 KB

english, 2005

13

C α −H Bond-Stretching Frequency in Alcohols as a Probe of Hydrogen-Bonding Strength: A Combined Vibrational Spectroscopic and Theoretical Study of n -[1-D]Propanol

Jarmelo, S., Maiti, N., Anderson, V., Carey, P. R., Fausto, R.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 189 KB

english, 2005

14

Theoretical and Experimental Study of the Product Branching in the Reaction of Acetic Acid with OH Radicals

De Smedt, F., Bui, X. V., Nguyen, T. L., Peeters, J., Vereecken, L.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 139 KB

english, 2005

15

Mechanistic Studies of the Pyrolysis of 1,3-Butadiene, 1,3-Butadiene-1,1,4,4- d 4 , 1,2-Butadiene, and 2-Butyne by Supersonic Jet/Photoionization Mass Spectrometry

Chambreau, Steven D., Lemieux, Jessy, Wang, Liming, Zhang, Jingsong

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 204 KB

english, 2005

16

Comprehensive Density Functional Theory Study on Serine and Related Ions in Gas Phase: Conformations, Gas Phase Basicities, and Acidities

Miao, Ren, Jin, Chen, Yang, Gaosheng, Hong, Jin, Zhao, Chunmei, Zhu, Longgen

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 310 KB

english, 2005

17

Atmospheric Chemistry of Diethyl Methylphosphonate, Diethyl Ethylphosphonate, and Triethyl Phosphate

Aschmann, Sara M., Tuazon, Ernesto C., Atkinson, Roger

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 167 KB

english, 2005

18

Breaking of Ketene Bonds during HCl Addition to Trimethylsilylketene

Piétri, Nathalie, Gaudel-Siri, Anouk, Couturier-Tamburelli, Isabelle, Pons, Jean-Marc, Aycard, Jean-Pierre

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 235 KB

english, 2005

19

One Electron Oxidation Induced Dimerization of 5-Hydroxytryptophol: Role of 5-Hydroxy Substitution

Naik, G. H., Priyadarsini, K. Indira, Maity, D. K., Mohan, Hari

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 205 KB

english, 2005

20

A TDDFT Study of the Optical Response of DNA Bases, Base Pairs, and Their Tautomers in the Gas Phase

Tsolakidis, Argyrios, Kaxiras, Efthimios

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 295 KB

english, 2005

21

248-nm Laser Photolysis of CHBr 3 /O-Atom Mixtures: Kinetic Evidence for UV CO(A) Chemiluminescence in the Reaction of Methylidyne Radicals with Atomic Oxygen

Vaghjiani, Ghanshyam L.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 764 KB

english, 2005

22

Protonated Serine Octamer Cluster: Structure Elucidation by Gas-Phase H/D Exchange Reactions †

Mazurek, Ulf, Geller, Orit, Lifshitz, Chava, McFarland, Melinda A., Marshall, Alan G., Reuben, Bryan G.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 202 KB

english, 2005

23

From Alcohols to SugarsHow Does the Reactivity of α-Hydroxyalkyl Radicals Change with Structure? A Quantitative Examination by Pulse Radiolysis

Yadav, P., Madhava Rao, B. S., Batchelor, S. N., O'Neill, P.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 73 KB

english, 2005

24

Multifrequency Time-Resolved Electron Paramagnetic Resonance Investigations after Photolysis of Phosphine Oxide Photoinitiators. Dependence of Triplet Mechanism Chemically Induced Dynamic Electron Polarization on Microwave Frequency

Makarov, Timofei N., Savitsky, Anton N., Möbius, Klaus, Beckert, Dieter, Paul, Henning

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 178 KB

english, 2005

25

Theoretical Study on Stability and Properties of NC 2 O Isomers

Yu, Guang-tao, Ding, Yi-hong, Huang, Xu-ri, Bai, Hong-tao, Sun, Chia-chung

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 502 KB

english, 2005

26

Detailed Modeling of the Reaction of C 2 H 5 + O 2

Carstensen, Hans-Heinrich, Naik, Chitralkumar V., Dean, Anthony M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 274 KB

english, 2005

27

Modeling the Competitive Dissociation of Protonated 2,3-Butanedione. The Enthalpy of Formation of Methylhydroxycarbene

Liu, Xinping, Gross, Michael L., Wenthold, Paul G.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 86 KB

english, 2005

28

Influence of Localized Excited States on the Transition Moment Directions of Charge Transfer Complex Absorptions

Levy, D., Arnold, B. R.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 161 KB

english, 2005

29

UV-Induced Trithione → Trithiol Triple Proton Transfer in Trithiocyanuric Acid Isolated in Low-Temperature Matrixes

Rostkowska, Hanna, Lapinski, Leszek, Khvorostov, Artem, Nowak, Maciej J.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 117 KB

english, 2005

30

Combined Theoretical and Experimental Deep-UV Resonance Raman Studies of Substituted Pyrenes

Neugebauer, Johannes, Baerends, Evert Jan, Efremov, Evtim V., Ariese, Freek, Gooijer, Cees

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 222 KB

english, 2005

31

Influence of Substituents on the Anharmonicity of ν s (OH) Vibration in Phenol Derivatives Explored by Experimental and Theoretical Approach

Czarnik-Matusewicz, Bogusława, Rospenk, Maria, Koll, Aleksander, Mavri, Janez

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 301 KB

english, 2005

32

Nonadiabatic Time-Dependent Wave Packet Study of the D + + H 2 Reaction System

Chu, Tian-Shu, Han, Ke-Li

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 224 KB

english, 2005

33

Comparison of the Photophysical Properties of Osmium(II) Bis(2,2‘:6‘,2‘ ‘-terpyridine) and the Corresponding Ethynylated Derivative

Benniston, Andrew C., Harriman, Anthony, Li, Peiyi, Sams, Craig A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 156 KB

english, 2005

34

Reply to Comment on “Computational Investigation of SO 3 −NH 3- n X n ( n = 0−3; X = F, Cl) Interactions”

Solimannejad, Mohammad, Boutalib, Abderrahim

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 6 KB

english, 2005

35

Comment on “Computational Investigation of SO 3 −NH 3 - n X n ( n = 0−3; X = F, Cl) Interactions”

Antoniotti, Paola, Borocci, Stefano, Grandinetti, Felice

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 80 KB

english, 2005

36

Hydrogen-Bond Formation between Isoindolo[2,1- a ]indol-6-one and Aliphatic Alcohols in n -Hexane

Demeter, Attila, Bérces, Tibor

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 128 KB

english, 2005

37

Calculation of Vibrational Spectra of Linear Tetrapyrroles. 3. Hydrogen-Bonded Hexamethylpyrromethene Dimers

Mroginski, Maria-Andrea, Németh, Károly, Bauschlicher, Tanja, Klotzbücher, Werner, Goddard, Richard, Heinemann, Oliver, Hildebrandt, Peter, Mark, Franz

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 242 KB

english, 2005

38

Elucidation of the Electronic Structure of Molecules with the Help of NMR Spin−Spin Coupling Constants: The FH Molecule

Gräfenstein, Jürgen, Tuttle, Tell, Cremer, Dieter

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 449 KB

english, 2005

39

Thermochemical Properties, Rotation Barriers, and Group Additivity for Unsaturated Oxygenated Hydrocarbons and Radicals Resulting from Reaction of Vinyl and Phenyl Radical Systems with O 2

Sebbar, Nadia, Bockhorn, Henning, Bozzelli, Joseph W.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 904 KB

english, 2005

40

Direct Observation of the 4-Methoxyphenylnitrene Intersystem Crossing from S 1 to T 1 Using Picosecond Kerr-Gated Time-Resolved Resonance Raman Spectroscopy

Kwok, Wai Ming, Chan, Pik Ying, Phillips, David Lee

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 104 KB

english, 2005

41

Steric Strain versus Hyperconjugative Stabilization in Ethane Congeners

Song, Lingchun, Lin, Yuchun, Wu, Wei, Zhang, Qianer, Mo, Yirong

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 126 KB

english, 2005

42

Rydberg−Valence Mixing in the Carbon 1s Near-Edge X-ray Absorption Fine Structure Spectra of Gaseous Alkanes

Urquhart, Stephen G., Gillies, Rob

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 91 KB

english, 2005

43

Three Dimensional Quantum Dynamics of (H - , H 2 ) and Its Isotopic Variants

Panda, Aditya Narayan, Giri, Kousik, Sathyamurthy, N.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 116 KB

english, 2005

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