Volume 114; Issue 48

Journal of Physical Chemistry A

Volume 114; Issue 48

1

Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers

Ghosh, Debashree, Kosenkov, Dmytro, Vanovschi, Vitalii, Williams, Christopher F., Herbert, John M., Gordon, Mark S., Schmidt, Michael W., Slipchenko, Lyudmila V., Krylov, Anna I.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.73 MB

english, 2010

2

Electronic Spectra of Protonated Benzaldehyde Clusters with Ar and N2: Effect of ππ* Excitation on the Intermolecular Potential

Patzer, Alexander, Zimmermann, Max, Alata, Ivan, Jouvet, Christophe, Dopfer, Otto

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 186 KB

english, 2010

3

Ion-Pair Structure of Vaporized Ionic Liquid Studied by Matrix-Isolation FTIR Spectroscopy with DFT Calculations: A Case of 1-Ethyl-3-methylimidazolium Trifluoromethanesulfonate

Akai, Nobuyuki, Kawai, Akio, Shibuya, Kazuhiko

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 910 KB

english, 2010

4

Overtone Spectra of 2-Mercaptoethanol and 1,2-Ethanedithiol

Miller, Benjamin J., Yekutiel, Mivsam, Sodergren, A. Helena, Howard, Daryl L., Dunn, Meghan E., Vaida, Veronica, Kjaergaard, Henrik G.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.37 MB

english, 2010

5

Homogeneous Ni Catalysts for H 2 Oxidation and Production: An Assessment of Theoretical Methods, from Density Functional Theory to Post Hartree−Fock Correlated Wave-Function Theory

Chen, Shentan, Raugei, Simone, Rousseau, Roger, Dupuis, Michel, Bullock, R. Morris

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.32 MB

english, 2010

6

Ultrafast Intramolecular Charge Transfer with N -(4-Cyanophenyl)carbazole. Evidence for a LE Precursor and Dual LE + ICT Fluorescence

Galievsky, Victor A., Druzhinin, Sergey I., Demeter, Attila, Mayer, Peter, Kovalenko, Sergey A., Senyushkina, Tamara A., Zachariasse, Klaas A.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.54 MB

english, 2010

7

Tautomerism in 4-Hydroxypyrimidine, S -Methyl-2-thiouracil, and 2-Thiouracil

Giuliano, Barbara M., Feyer, Vitaliy, Prince, Kevin C., Coreno, Marcello, Evangelisti, Luca, Melandri, Sonia, Caminati, Walther

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 277 KB

english, 2010

8

Triplet Excited State Distortions in a Pyrazolate Bridged Platinum Dimer Measured by X-ray Transient Absorption Spectroscopy

Lockard, Jenny V., Rachford, Aaron A., Smolentsev, Grigory, Stickrath, Andrew B., Wang, Xianghuai, Zhang, Xiaoyi, Atenkoffer, Klaus, Jennings, Guy, Soldatov, Alexander, Rheingold, Arnold L., Castellan

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.12 MB

english, 2010

9

Structure and Dynamics of N , N -Diethyl- N -methylammonium Triflate Ionic Liquid, Neat and with Water, from Molecular Dynamics Simulations

Chang, T. M., Dang, Liem X., Devanathan, R., Dupuis, M.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 4.44 MB

english, 2010

10

Structure and Stability of Tube and Cage Ge 60 H 60

Jia, Jianfeng, Lai, Yan-Ni, Wu, Hai-Shun, Jiao, Haijun

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.81 MB

english, 2010

11

Structural and Electronic Effects on One-Bond Spin−Spin Coupling Constants 1J (B−N), 1J (B−H), and 1J (B−F) for Complexes of Nitrogen Bases with BH 3 and Its Fluoro-Substituted Derivatives

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

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 451 KB

english, 2010

12

Structure, Bonding, and Linear Optical Properties of a Series of Silver and Gold Nanorod Clusters: DFT/TDDFT Studies

Liao, Meng-Sheng, Bonifassi, Pierre, Leszczynski, Jerzy, Ray, Paresh C., Huang, Ming-Ju, Watts, John D.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.76 MB

english, 2010

13

DFT Study of Paramagnetic Adducts of Tris-(8-hydroxyquinoline)aluminum (III)

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 960 KB

english, 2010

14

Computational Insight into the Static and Dynamic Polarizabilities of Aluminum Nanoclusters

Alipour, Mojtaba, Mohajeri, Afshan

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.42 MB

english, 2010

15

Determination of 29 Si− 1 H Spin−Spin Coupling Constants in Organoalkoxysilanes with Nontrivial Scalar Coupling Patterns

Ambati, Jyothirmai, Rankin, Stephen E.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.03 MB

english, 2010

16

Investigation of the Thermal and Photochemical Reactions of Ozone with 2,3-Dimethyl-2-butene

Coleman, Bridgett E., Ault, Bruce S.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 796 KB

english, 2010

17

Vibrational Spectra of Benzene Chromium Tricarbonyl and Its Mesityl Analogue: A Study by Neutron Spectroscopy

Tomkinson, John, Parker, Stewart F.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.73 MB

english, 2010

18

Theoretical Study of the Inner Hydrogen Migration in the β-Substituted 5,10,15,20-Tetraphenylporphyrins

Lu, Xiaoquan, He, Yong, Chen, Jing, Wang, Jinfeng, Shi, Haicai

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.16 MB

english, 2010

19

Ab Initio Kinetics of Gas Phase Decomposition Reactions

Sharia, Onise, Kuklja, Maija M.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.14 MB

english, 2010

20

Effects of Nonadditive Interactions on Ion Solvation at the Water/Vapor Interface: A Molecular Dynamics Study

Yagasaki, Takuma, Saito, Shinji, Ohmine, Iwao

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.43 MB

english, 2010

21

Azomethane: Nonadiabatic Photodynamical Simulations in Solution

Ruckenbauer, Matthias, Barbatti, Mario, Sellner, Bernhard, Muller, Thomas, Lischka, Hans

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.62 MB

english, 2010

22

Direct Comparison of the Hygroscopic Properties of Ammonium Sulfate and Sodium Chloride Aerosol at Relative Humidities Approaching Saturation

Walker, Jim S., Wills, Jon B., Reid, Jonathan P., Wang, Liangyu, Topping, David O., Butler, Jason R., Zhang, Yun-Hong

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.77 MB

english, 2010

23

Molecular Dynamics Simulations of Laser-Induced Incandescence of Soot Using an Extended ReaxFF Reactive Force Field

Kamat, Amar M., van Duin, Adri C. T., Yakovlev, Alexei

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 6.26 MB

english, 2010

24

How Does Dielectric Solvation Affect the Size of an Ion?

Couto, Paulo Cabral do, Chipman, Daniel M.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 678 KB

english, 2010

25

Zn 2+ Has a Primary Hydration Sphere of Five: IR Action Spectroscopy and Theoretical Studies of Hydrated Zn 2+ Complexes in the Gas Phase

Cooper, Theresa E., O’Brien, Jeremy T., Williams, Evan R., Armentrout, P. B.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.21 MB

english, 2010

26

Variation of the Ultrafast Fluorescence Quenching in 2,6-Sulfanyl-Core-Substituted Naphthalenediimides by Electron Transfer

Pugliesi, Igor, Krok, Patrizia, Lochbrunner, Stefan, Błaszczyk, Alfred, von Hänisch, Carsten, Mayor, Marcel, Riedle, Eberhard

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.03 MB

english, 2010

27

Photophysics and Nonlinear Absorption of Cyclometalated 4,6-Diphenyl-2,2′-bipyridyl Platinum(II) Complexes with Different Acetylide Ligands

Liu, Rui, Li, Yunjing, Li, Yuhao, Zhu, Hongjun, Sun, Wenfang

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.15 MB

english, 2010

28

Photophysical Studies of trans -Bis(phenylethynyldiisopropylamidinato)bis(acetato)dimetal Complexes Involving MM Quadruple Bonds Where M = Mo or W

Alberding, Brian G., Chisholm, Malcolm H., Gustafson, Terry L., Liu, Yao, Reed, Carly R., Turro, Claudia

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.91 MB

english, 2010

29

H·(H 2 O) n Clusters: Microsolvation of the Hydrogen Atom via Molecular ab Initio Gradient Embedded Genetic Algorithm (GEGA)

Alexandrova, Anastassia N.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 411 KB

english, 2010