Volume 112; Issue 12

Journal of Physical Chemistry A

Volume 112; Issue 12

1

Anisotropic Pseudorotation of the Photoexcited Triplet State of Fullerene C 60 in Molecular Glasses Studied by Pulse EPR

Uvarov, Mikhail N., Kulik, Leonid V., Bizin, Mikhail A., Ivanova, Valentina N., Zaripov, Ruslan B., Dzuba, Sergei A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 100 KB

english, 2008

2

On Achieving Experimental Accuracy from Molecular Dynamics Simulations of Flexible Molecules: Aqueous Glycerol

Yongye, Austin B., Foley, B. Lachele, Woods, Robert J.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 111 KB

english, 2008

3

How To Determine Whether Intramolecular H···H Interactions Can Be Classified as Dihydrogen Bonds

Alkorta, Ibon, Elguero, José, Grabowski, Sławomir J.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 99 KB

english, 2008

4

Non-RRKM Dynamics in the CH 3 O 2 + NO Reaction System

Stimac, Philip J., Barker, John R.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 149 KB

english, 2008

5

Theoretical Investigation of Molecular Properties of the First Excited State of the Phenoxyl Radical

Cheng, Chi-Wen, Lee, Yuan-Pern, Witek, Henryk A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 315 KB

english, 2008

6

Ab Initio Prediction of the Potential Energy Surface and Vibration−Rotation Energy Levels of CaCl 2

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 42 KB

english, 2008

7

Born−Oppenheimer Symmetry Breaking in the C̃ State of NO 2 : Importance of Static and Dynamic Correlation Effects

Bera, Partha P., Yamaguchi, Yukio, Schaefer, Henry F., Crawford, T. Daniel

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 126 KB

english, 2008

8

Real-Time Observation of the Spin-State Mixing Process of a Micellized Radical Pair in Weak Magnetic Fields by Nanosecond Fast Field Switching

Miura, Tomoaki, Murai, Hisao

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 181 KB

english, 2008

9

Photoinduced Electron Transfer of N -[(3- and 4-Diarylamino)phenyl]-1,8-Naphthalimide Dyads: Orbital-Orthogonal Approach in a Short-linked D−A System

Takahashi, Seiichiro, Nozaki, Koichi, Kozaki, Masatoshi, Suzuki, Shuichi, Keyaki, Kazutoshi, Ichimura, Akio, Matsushita, Toshio, Okada, Keiji

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 277 KB

english, 2008

10

Coordination Studies of Al-EDTA in Aqueous Solution

Coskuner, Orkid, Jarvis, Emily A. A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 114 KB

english, 2008

11

Near-Infrared Photoluminescence from a Plutonyl Ion

Wilkerson, Marianne P., Berg, John M.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 63 KB

english, 2008

12

Toward Calculations of the 129 Xe Chemical Shift in Xe@C 60 at Experimental Conditions: Relativity, Correlation, and Dynamics

Straka, Michal, Lantto, Perttu, Vaara, Juha

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 383 KB

english, 2008

13

Excited State Hydrogen Bond Dynamics: Coumarin 102 in Acetonitrile−Water Binary Mixtures

Wells, Nathan P., McGrath, Matthew J., Siepmann, J. Ilja, Underwood, David F., Blank, David A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 138 KB

english, 2008

14

Synthesis and Characterization of Protonated Zirconium Trisilicate and Its Exchange Phases with Strontium

Fewox, Christopher S., Clearfield, Abraham

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 230 KB

english, 2008

15

Generalized van Vleck Perturbation Theory (GVVPT2) Study of the Excited States of Benzene and the Azabenzenes

Devarajan, Ajitha, Gaenko, Alexander V., Khait, Yuri G., Hoffmann, Mark R.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 123 KB

english, 2008

16

Effect of Substituting Oxygen for Terminal Nitrogen in Aniline Oligomers: a DFT Comparison of Hydroxyl and Amino Terminated Aniline Trimers

Sein, Lawrence T.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 181 KB

english, 2008

17

Formation of Hydroxyl Radical from the Photolysis of Frozen Hydrogen Peroxide

Anastasio, Cort

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 28 KB

english, 2008

18

Theoretical Study of the Reaction Mechanism of HCN + and CH 4 of Relevance to Titan's Ion Chemistry

Li, Yan, Liu, Hui-ling, Huang, Xu-ri, Geng, Cai-yun, Sun, Chia-chung, Tang, Au-chin

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 889 KB

english, 2008

19

Electronic Structure of LaF + and LaF from Frozen-Core Four-Component Relativistic Multiconfigurational Quasidegenerate Perturbation Theory

Moriyama, Hiroko, Watanabe, Yoshihiro, Nakano, Haruyuki, Tatewaki, Hiroshi

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 385 KB

english, 2008

20

Controllability and Observability of the Photophysical System of Intermolecular Two-State Excited-State Processes

Boens, Noël, Novikov, Eugene, Ameloot, Marcel

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 58 KB

english, 2008

21

Theoretical Investigation of Small Polyatomic Ions Observed in Inductively Coupled Plasma Mass Spectrometry: H x CO + and H x N 2+ ( x = 1, 2, 3)

Sears, Kyle C., Ferguson, Jill W., Dudley, Timothy J., Houk, R. S., Gordon, Mark S.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 203 KB

english, 2008

22

Rotationally Resolved IR-Diode Laser Studies of Ground-State CO 2 Excited by Collisions with Vibrationally Excited Pyridine

Johnson, Jeremy A., Kim, Kilyoung, Mayhew, Maurine, Mitchell, Deborah G., Sevy, Eric T.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 461 KB

english, 2008

23

Semiempirical Double-Hybrid Density Functional with Improved Description of Long-Range Correlation

Benighaus, Tobias, DiStasio, Robert A., Lochan, Rohini C., Chai, Jeng-Da, Head-Gordon, Martin

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 106 KB

english, 2008

24

Infrared−Vacuum Ultraviolet Pulsed Field Ionization-Photoelectron Study of C 2 H 4+ Using a High-Resolution Infrared Laser

Xing, Xi, Reed, Beth, Bahng, Mi-Kyung, Ng, C. Y.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 153 KB

english, 2008

25

NMR Solvent Shifts of Acetonitrile from Frozen Density Embedding Calculations

Bulo, Rosa E., Jacob, Christoph R., Visscher, Lucas

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 188 KB

english, 2008

26

Combined Quantum Mechanical and Molecular Mechanics Studies of the Electron-Transfer Reactions Involving Carbon Tetrachloride in Solution

Valiev, Marat, Bylaska, Eric J., Dupuis, Michel, Tratnyek, Paul G.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 360 KB

english, 2008

27

Inelastic Scattering with Chebyshev Polynomials and Preconditioned Conjugate Gradient Minimization

Temel, Burcin, Mills, Greg, Metiu, Horia

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 193 KB

english, 2008

28

Isotope Effects in Isotope-Exchange Reactions: Evidence for a Large 12 C/ 13 C Kinetic Isotope Effect in the Gas Phase

de Petris, Giulia, Troiani, Anna

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 62 KB

english, 2008

29

Sensitivity Analysis of Uncertainty in Model Prediction

Russi, Trent, Packard, Andrew, Feeley, Ryan, Frenklach, Michael

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 341 KB

english, 2008

30

A Quantum Mechanical Study of the Decomposition of CF 3 OCF 3 and CF 3 CF 2 OCF 2 CF 3 in the Presence of AlF 3

Jiang, Bangwu, Keffer, David J., Edwards, Brian J.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 159 KB

english, 2008

31

Impact of Ligand Protonation on Higher-Order Metal Complexation Kinetics in Aqueous Systems

Town, Raewyn M., van Leeuwen, Herman P.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 115 KB

english, 2008

32

Ab Initio Calculations on the Thermodynamic Properties of Azaspiropentanes

Richard, Ryan M., Ball, David W.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 296 KB

english, 2008