Volume 109; Issue 23

Journal of Physical Chemistry A

Volume 109; Issue 23

1

The Influence of Solvation and Finite Temperatures on the Wittig Reaction: A Theoretical Study

Seth, Michael, Senn, Hans Martin, Ziegler, Tom

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 106 KB

english, 2005

2

Effect of the TBP and Water on the Complexation of Uranyl Nitrate and the Dissolution of Nitric Acid into Supercritical CO2. A Theoretical Study

Schurhammer, R., Wipff, G.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 892 KB

english, 2005

3

Photodissociation Dynamics of Ethyltoluene and p-Fluoroethylbenzene at 193 and 248 nm

Dyakov, Yuri A., Lin, S. H., Lee, Yuan T., Ni, Chi-Kung, Huang, Cheng-Liang

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 141 KB

english, 2005

4

Structural Transition from Icosahedra to Decahedra of Large Lennard-Jones Clusters

Shao,, Xiang,, Cai,

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 184 KB

english, 2005

5

Molecular Structures and Properties of the Complete Series of Bromophenols: Density Functional Theory Calculations

Han, Jun, Lee, Hyunji, Tao, Fu-Ming

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 88 KB

english, 2005

6

Thermodynamic Properties of Molecular Borane Amines and the [BH 4- ][NH 4+ ] Salt for Chemical Hydrogen Storage Systems from ab Initio Electronic Structure Theory

Dixon, David A., Gutowski, Maciej

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 62 KB

english, 2005

7

Marked Influences on the Adenine−Cytosine Base Pairs by Electron Attachment and Ionization

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 342 KB

english, 2005

8

Low-Field Optically Detected EPR Spectroscopy of Transient Photoinduced Radical Pairs

Rodgers, Christopher T., Henbest, Kevin B., Kukura, Philipp, Timmel, Christiane R., Hore, P. J.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 176 KB

english, 2005

9

Selective Measurement of Heteronuclear 1 H− 13 C Dipolar Couplings in Motionally Heterogeneous Semicrystalline Polymer Systems

Brus, Jiri, Urbanova, Martina

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 122 KB

english, 2005

10

CIDEP of Micellized Radical Pairs in Low Magnetic Fields

Bagryanskaya, Elena, Fedin, Matvey, Forbes, Malcolm D. E.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 104 KB

english, 2005

11

Experimental and Computational Study of the Zn n S n and Zn n S n + Clusters

Burnin, Andrei, Sanville, Edward, BelBruno, Joseph J.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 605 KB

english, 2005

12

Direct ab Initio Dynamics Study of the OH + HOCO Reaction

Yu, Hua-Gen, Muckerman, James T., Francisco, Joseph S.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 175 KB

english, 2005

13

Probing the Watson−Crick, Wobble, and Sugar-Edge Hydrogen Bond Sites of Uracil and Thymine

Müller, Andreas, Frey, Jann A., Leutwyler, Samuel

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 232 KB

english, 2005

14

Diketoacid HIV-1 Integrase Inhibitors: An Ab Initio Study

Huang, Meilan, Richards, W. Graham, Grant, Guy H.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 201 KB

english, 2005

15

A Multireference Configuration Interaction Investigation of the Excited-State Energy Surfaces of Fluoroethylene (C 2 H 3 F)

Barbatti, Mario, Aquino, Adélia J. A., Lischka, Hans

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 259 KB

english, 2005

16

Net and Multiplet CIDEP of the Observer Spin in Recombination of Radical-Biradical Pair

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 113 KB

english, 2005

17

Magnetic Field Induced Dipolar Couplings in the Pretransitional Region of a Nematic Liquid Crystal

Merlet, Denis, Lesage, Anne, Emsley, James W.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 142 KB

english, 2005

18

On the Convergence of Parallel Tempering Monte Carlo Simulations of LJ 38

Liu, Hanbin, Jordan, Kenneth D.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 118 KB

english, 2005

19

Ligand-to-Diimine/Metal-to-Diimine Charge-Transfer Excited States of [Re(NCS)(CO) 3 (α-diimine)] (α-diimine = 2,2‘-bipyridine, di- i Pr- N,N -1,4-diazabutadiene). A Spectroscopic and Computational Study

Blanco Rodríguez, Ana Maria, Gabrielsson, Anders, Motevalli, Majid, Matousek, Pavel, Towrie, Michael, Šebera, Jakub, Záliš, Stanislav, Vlček, Antonín

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 320 KB

english, 2005

20

Reactivity and Core-Ionization Energies in Conjugated Dienes. Carbon 1s Photoelectron Spectroscopy of 1,3-Pentadiene

Thomas, T. Darrah, Børve, Knut J., Gundersen, Maria, Kukk, Edwin

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 109 KB

english, 2005

21

C 3 H 3+ Isomers: Temperature Dependencies of Production in the H 3+ Reaction with Allene and Loss by Dissociative Recombination with Electrons

McLain, Jason L., Poterya, Viktoriya, Molek, Christopher D., Jackson, Douglas M., Babcock, Lucia M., Adams, Nigel G.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 93 KB

english, 2005

22

Entropy changes in the dissociation of proton-bound complexes: A variational RRKM study

Grabowy, J. A. D., Mayer, P. M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 53 KB

english, 2005

23

Variation of the Resonant Transfer Rate When Passing from Nonadiabatic to Adiabatic Electron Transfer

Gladkikh, V., Burshtein, A. I., Rips, I.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 102 KB

english, 2005

24

Interior and Interfacial Aqueous Solvation of Benzene Dicarboxylate Dianions and Their Methylated Analogues: A Combined Molecular Dynamics and Photoelectron Spectroscopy Study

Minofar, Babak, Vrbka, Luboš, Mucha, Martin, Jungwirth, Pavel, Yang, Xin, Wang, Xue-Bin, Fu, You-Jun, Wang, Lai-Sheng

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 862 KB

english, 2005

25

Exit Routes from the Transition State: Angular Momentum Constraints on the Formation of Products

McCaffery, Anthony J., Osborne, Mark A., Marsh, Richard J.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 231 KB

english, 2005

26

Atmospheric Chemistry of C 3 −C 6 Cycloalkanecarbaldehydes

D'Anna, Barbara, Wisthaler, Armin, Andreasen, Øyvind, Hansel, Armin, Hjorth, Jens, Jensen, Niels R., Nielsen, Claus J., Stenstrøm, Yngve, Viidanoja, Jyrki

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 237 KB

english, 2005

27

Infrared Spectra and Structures of the OSc(N 2 ), OScNN, and OScNN + Complexes in Solid Argon

Zhou, Mingfei, Wang, Guanjun, Zhao, Yanying, Chen, Mohua, Ding, Chuanfan

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 136 KB

english, 2005

28

A Three-Variable Model for the Explanation of the “Supercatalytic” Effect of Hydrogen Ion in the Chlorite−Tetrathionate Reaction

Horváth, Attila K.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 50 KB

english, 2005

29

The Visible Absorption Spectrum of OBrO, Investigated by Fourier Transform Spectroscopy

Fleischmann, Oliver C., Meyer-Arnek, Julian, Burrows, John P., Orphal, Johannes

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 195 KB

english, 2005

30

Time-Resolved Kinetic Studies on Quenching of HCF(Ã 1 A ‘ ‘ ) by Alkane and Alcohol Molecules

Yang, Xueliang, Zhang, Weiqing, Ji, Min, Chen, Yang, Chen, Congxiang

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 74 KB

english, 2005

31

Unexpected Effect of Charge Density of the Aromatic Guests on the Stability of Calix[6]arene−Phenol Host−Guest Complexes

Kunsági-Máté, Sándor, Szabó, Kornélia, Bitter, István, Nagy, Géza, Kollár, László

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 269 KB

english, 2005

32

Kinetics Study of the Photocleavage of (Coumarin-4-yl)methyl Esters

Schmidt, Reinhard, Geissler, Daniel, Hagen, Volker, Bendig, Jürgen

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 541 KB

english, 2005

33

Using MD Snapshots in ab Initio and DFT Calculations: OH Vibrations in the First Hydration Shell around Li + (aq)

Pejov, Ljupčo, Spångberg, Daniel, Hermansson, Kersti

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 198 KB

english, 2005

34

Calculation of Electron Detachment Energies for Water Cluster Anions: An Appraisal of Electronic Structure Methods, with Application to (H 2 O) 20- and (H 2 O) 24-

Herbert, John M., Head-Gordon, Martin

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 658 KB

english, 2005

35

Broken Inter-C 60 Bonds as the Cause of Magnetism in Polymeric C 60 : A Density Functional Study Using C 60 Dimers

Ribas-Ariño, Jordi, Curioni, Alessandro, Andreoni, Wanda, Novoa, Juan J.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 149 KB

english, 2005

36

A Numerical Simulation of Nonadiabatic Electron Excitation in the Strong Field Regime: Linear Polyenes

Smith, Stanley M., Li, Xiaosong, Markevitch, Alexei N., Romanov, Dmitri A., Levis, Robert J., Schlegel, H. Bernhard

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 317 KB

english, 2005

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