Volume 110; Issue 3

Journal of Physical Chemistry A

Volume 110; Issue 3

1

Improved Prediction of Heats of Formation of Energetic Materials Using Quantum Mechanical Calculations

Byrd, Edward F. C., Rice, Betsy M.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 96 KB

english, 2006

2

Careful Scrutiny of the Philicity Concept

Roy, D. R., Parthasarathi, R., Padmanabhan, J., Sarkar, U., Subramanian, V., Chattaraj, P. K.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 520 KB

english, 2006

3

On the Limits of Highest-Occupied Molecular Orbital Driven Reactions: The Frontier Effective-for-Reaction Molecular Orbital Concept

da Silva, Rodrigo R., Ramalho, Teodorico C., Santos, Joana M., Figueroa-Villar, J. Daniel

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 356 KB

english, 2006

4

Global Dynamic Optimization for Parameter Estimation in Chemical Kinetics

Singer, Adam B., Taylor, James W., Barton, Paul I., Green, William H.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 161 KB

english, 2006

5

Electronic Properties of Anthracene Derivatives for Blue Light Emitting Electroluminescent Layers in Organic Light Emitting Diodes: A Density Functional Theory Study †

Raghunath, P., Reddy, M. Ananth, Gouri, C., Bhanuprakash, K., Rao, V. Jayathirtha

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 553 KB

english, 2006

6

Electron Localization Function in Full-Potential Representation for Crystalline Materials

Ormeci, A., Rosner, H., Wagner, F. R., Kohout, M., Grin, Yu

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 312 KB

english, 2006

7

Photoinduced Processes in a Tricomponent Molecule Consisting of Diphenylaminofluorene−Dicyanoethylene−Methano[60]fullerene

El-Khouly, Mohamed E., Padmawar, Prashant, Araki, Yasuyuki, Verma, Sarika, Chiang, Long Y., Ito, Osamu

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 376 KB

english, 2006

8

First Hyperpolarizability of a Sesquifulvalene Transition Metal Complex by Time-Dependent Density-Functional Theory

Hieringer, Wolfgang, Baerends, Evert Jan

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 186 KB

english, 2006

9

Alkali Cation Extraction by Calix[4]crown-6 to Room-Temperature Ionic Liquids. The Effect of Solvent Anion and Humidity Investigated by Molecular Dynamics Simulations

Sieffert, N., Wipff, G.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 811 KB

english, 2006

10

13 C NMR Relaxation Rates in the Ionic Liquid 1-Ethyl-3-methylimidazolium Butanesulfonate

Heimer, Norman E., Wilkes, John S., Wahlbeck, Phillip G., Carper, W. Robert

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 281 KB

english, 2006

11

Ab initio Study of Neutral and Charged Si n Na p (+) ( n ≤ 6, p ≤ 2) Clusters

Sporea, C., Rabilloud, F., Allouche, A. R., Frécon, M.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 438 KB

english, 2006

12

Structural Evolution of Anionic Silicon Clusters Si N (20 ≤ N ≤ 45)

Bai, Jaeil, Cui, Li-Feng, Wang, Jinlan, Yoo, Soohaeng, Li, Xi, Jellinek, Julius, Koehler, Christof, Frauenheim, Thomas, Wang, Lai-Sheng, Zeng, Xiao Cheng

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 404 KB

english, 2006

13

[2.2]Paracyclophane-Bridged Mixed-Valence Compounds: Application of a Generalized Mulliken−Hush Three-Level Model

Amthor, Stephan, Lambert, Christoph

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 461 KB

english, 2006

14

Determination of the Rate Constant for the Radical−Radical Reaction NCO(X 2 Π) + CH 3 (X 2 A 2 ‘ ‘) at 293 K and an Estimate of Possible Product Channels

Gao, Yide, Macdonald, R. Glen

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 276 KB

english, 2006

15

Solvent-Induced Conformational Changes of O -Phenyl-cinchonidine: A Theoretical and VCD Spectroscopy Study

Vargas, Angelo, Bonalumi, Norberto, Ferri, Davide, Baiker, Alfons

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 430 KB

english, 2006

16

Extending, and Repositioning, a Thermochemical Ladder: High-Level Quantum Chemical Calculations on the Sodium Cation Affinity Scale

Bloomfield, Jolyon, Davies, Erin, Gatt, Phillip, Petrie, Simon

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 162 KB

english, 2006

17

Gas-Phase Uranyl−Nitrile Complex Ions

Van Stipdonk, Michael J., Chien, Winnie, Bulleigh, Kellis, Wu, Qun, Groenewold, Gary S.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 176 KB

english, 2006

18

Uncatalyzed Reactions in the Classical Belousov−Zhabotinsky System. 2. The Malonic Acid−Bromate Reaction in Acidic Media

Onel, Lavinia, Bourceanu, Gelu, Bitter, István, Wittmann, Mária, Noszticzius, Zoltán

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 95 KB

english, 2006

19

Quantum Chemical Study of the Interaction of the Short-Chain Poly(oxyethylene)s CH 3 (OCH 2 CH 2 ) m OCH 3 (C 1 E m C 1 ; m = 1 and 2) with a Water Molecule in the Gas Phase and in Solutions

Wahab, Shaheda A., Harada, Takanori, Matsubara, Toshiaki, Aida, Misako

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 157 KB

english, 2006

20

Matrix Isolation Investigation of the Photochemical Reaction of Methyl-Substituted Benzenes with CrCl 2 O 2

Hoops, Michael D., Ault, Bruce S.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 200 KB

english, 2006

21

CH-Stretching Overtone Spectra of cis - and trans -1,3-Pentadiene

Waldrom, Ruth J., Kuschel, Matthias, Kjaergaard, Henrik G., Henry, Bryan R.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 175 KB

english, 2006

22

Photogeneration of Distant Radical Pairs in Aqueous Pyruvic Acid Glasses

Guzmán, Marcelo I., Colussi, A. J., Hoffmann, Michael R.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 107 KB

english, 2006

23

Influence of N−H···O and C−H···O Hydrogen Bonds on the 17 O NMR Tensors in Crystalline Uracil: Computational Study

Ida, Ramsey, De Clerk, Maurice, Wu, Gang

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 154 KB

english, 2006

24

Photodissociation of Propargyl Chloride at 193 nm

McCunn, Laura R., Bennett, Doran I. G., Butler, Laurie J., Fan, Haiyan, Aguirre, Fernando, Pratt, Stephen T.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 264 KB

english, 2006

25

Electronic Structure and Redox Properties of the Open-Shell Metal−Carbide Endofullerene Sc 3 C 2 @C 80 : A Density Functional Theory Investigation

Tan, Kai, Lu, Xin

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 532 KB

english, 2006

26

Matrix Isolation Study of the Reactions of CrO 2 Cl 2 with a Series of Silanes

Goldberg, Nicola, Ault, Bruce S.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 111 KB

english, 2006

27

Inelastic Neutron Scattering Study of Water in Hydrated LTA-Type Zeolites

Corsaro, Carmelo, Crupi, Vincenza, Majolino, Domenico, Parker, Stewart F., Venuti, Valentina, Wanderlingh, Ulderico

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 207 KB

english, 2006

28

Evidence of Site-Specific Fragmentation on Thioacetic Acid, CH 3 C(O)SH, Irradiated with Synchrotron Radiation around the S 2p and O 1s Regions

Erben, Mauricio F., Geronés, Mariana, Romano, Rosana M., Della Védova, Carlos O.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 286 KB

english, 2006

29

Charge-Transfer ππ* Excited State in the 7-Azaindole Dimer. A Hybrid Configuration Interactions Singles/Time-Dependent Density Functional Theory Description

Gelabert, Ricard, Moreno, Miquel, Lluch, José M.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 161 KB

english, 2006

30

X, A, B, C, and D States of the C 6 H 5 F + Ion Studied Using Multiconfiguration Wave Functions

Yu, Shu-Yuan, Huang, Ming-Bao, Li, Wen-Zuo

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 77 KB

english, 2006

31

Multi-Frequency ESR Study of the Polycrystalline Phenoxyl Radical of α-(3,5-Di- tert -butyl-4-hydroxyphenyl)- N - tert -butylnitrone in the Diamagnetic Matrix

Yamaji, Toshiki, Noda, Yohei, Yamauchi, Seigo, Yamauchi, Jun

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 80 KB

english, 2006

32

Electronic Structure and Molecular Properties of the Heptacyanorhenate [Re(CN) 7 ] 3- and [Re(CN) 7 ] 4- Complexes

David, Jorge, Mendizábal, Fernando, Arratia-Pérez, Ramiro

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 217 KB

english, 2006

33

Ab Initio/GIAO−CCSD(T) Study of Propenoyl (H 2 CCH−CO + ) and Isopentenoyl ((CH 3 ) 2 CCH−CO + ) Cations and Their Superelectrophilic Protonated Dications 1

Rasul, Golam, Prakash, G. K. Surya, Olah, George A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 216 KB

english, 2006

34

Radical Cations from Dicyclopropylidenemethane and Its Octamethyl Derivative

Bally, Thomas, Müller, Beat, Gerson, Fabian, Qin, Xue-Zhi, von Seebach, Malte, Kozhushkov, Sergei I., de Meijere, Armin, Borovkov, Vsevolod I., Potashov, Pavel A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 763 KB

english, 2006

35

Kinetics of the Gas-Phase Reaction of OH with HCl

Bryukov, Mikhail G., Dellinger, Barry, Knyazev, Vadim D.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 185 KB

english, 2006

36

Insights into Photodissociation Dynamics of Propionyl Chloride from ab Initio Calculations and Molecular Dynamics Simulations

Chen, Shi-Lv, Fang, Wei-Hai

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 185 KB

english, 2006

37

Magnesium Sulfate Aerosols Studied by FTIR Spectroscopy: Hygroscopic Properties, Supersaturated Structures, and Implications for Seawater Aerosols

Zhao, Li-Jun, Zhang, Yun-Hong, Wei, Zun-Feng, Cheng, Hua, Li, Xiao-Hong

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 202 KB

english, 2006

38

Effect of Solvation on Pinched Cone−Pinched Cone Interconversion of Tetraethoxycalix[4]arene and Tetraethoxythiacalix[4]arene

Matoušek, Jiří, Kulhánek, Petr, Čajan, Michal, Koča, Jaroslav

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 273 KB

english, 2006

39

Theoretical Study of the Electronic Nonadiabatic Transitions in the Photoelectron Spectroscopy of F 2 O

Krishnan, Gireesh M., Ghosal, Subhas, Mahapatra, Susanta

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 292 KB

english, 2006

40

Relations between Transport Coefficients and Their Density and Temperature Dependence

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 221 KB

english, 2006

41

Complex Formation of Trimethylaluminum and Trimethylgallium with Ammonia: Evidence for a Hydrogen-Bonded Adduct

Wang, George T., Creighton, J. Randall

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 143 KB

english, 2006

42

Structures, Electron Affinities, and Harmonic Vibrational Frequencies of C 6 H 5 X/C 6 H 5 X - (X = N, S, NH, PH, CH 2 , and SiH 2 )

Xu, Wenguo, Gao, Aifang

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 80 KB

english, 2006

43

Resonance Raman Investigation of the Short-Time Photodissociation Dynamics of the Charge-Transfer Absorption of the I 2 −Benzene Complex in Benzene Solution

Weng, Ke-Feng, Shi, Yan, Zheng, Xuming, Phillips, David Lee

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 128 KB

english, 2006

44

Kinetic Energy of Free Electrons Affects MALDI Positive Ion Yield via Capture Cross-Section

Dashtiev, Maxim, Frankevich, Vladimir, Zenobi, Renato

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 181 KB

english, 2006

45

Conformational Composition of Cyclopentadienylphosphine Investigated by Microwave Spectroscopy and Quantum Chemical Calculations

Møllendal, Harald, Cole, George C., Guillemin, Jean-Claude

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 84 KB

english, 2006

46

Energy Correctors for Accurate Prediction of Molecular Energies

Seminario, Jorge M., Maffei, Martha G., Agapito, Luis A., Salazar, Pablo F.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 41 KB

english, 2006

47

Ab Initio Study of Hydrogen Bonding and Proton Transfer in 3:1 FH:NH 3 and FH:Collidine Complexes: Structures and One- and Two-Bond Coupling Constants across Hydrogen Bonds

Del Bene, Janet E., Elguero, José

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 151 KB

english, 2006

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