Volume 113; Issue 38

Journal of Physical Chemistry A

Volume 113; Issue 38

1

An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H2S†

Sherrill, C. David, Takatani, Tait, Hohenstein, Edward G.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 641 KB

english, 2009

2

Accurate Reaction Enthalpies and Sources of Error in DFT Thermochemistry for Aldol, Mannich, and α-Aminoxylation Reactions

Wheeler, Steven E., Moran, Antonio, Pieniazek, Susan N., Houk, K. N.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 514 KB

english, 2009

3

Molecular Interactions in 1-Ethyl-3-methylimidazolium Acetate Ion Pair: A Density Functional Study

Dhumal, Nilesh R., Kim, Hyung J., Kiefer, Johannes

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 234 KB

english, 2009

4

Red-Shifted Hydrogen Bonds and Blue-Shifted van der Waals Contact in the Standard Watson−Crick Adenine−Thymine Base Pair

Zhou, Pan-Pan, Qiu, Wen-Yuan

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.99 MB

english, 2009

5

Atmospheric Chemistry of BrO Radicals: Kinetics of the Reaction with C 2 H 5 O 2 Radicals at 233−333 K

Sakamoto, Yosuke, Yamano, Daisuke, Nakayama, Tomoki, Hashimoto, Satoshi, Kawasaki, Masahiro, Wallington, Timothy J., Miyano, Shun, Tonokura, Kenichi, Takahashi, Kenshi

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 403 KB

english, 2009

6

Formation of Active Catalysts in the System: Chlorocuprates−CCl 4 − n -C 10 H 22

Golubeva, Elena N., Kharitonov, Dmitry N., Kochubey, Dmitry I., Ikorskii, Vladimir N., Kriventsov, Vladimir V., Kokorin, Alexander I., Stoetsner, Julia, Bahnemann, Detlef W.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 208 KB

english, 2009

7

Bond Paths Are Not Chemical Bonds

Bader, Richard F. W.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 196 KB

english, 2009

8

Structural Behavior of Alcohol−1,4-Dioxane Mixtures through Dielectric Properties Using TDR

Kumbharkhane, Ashok C., Shinde, M. N., Mehrotra, Suresh C., Oshiki, Noriaki, Shinyashiki, Naoki, Yagihara, Shin, Sudo, Seiichi

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 352 KB

english, 2009

9

Exploring the Surface Reactivity of 3d Metal Endofullerenes: A Density-Functional Theory Study

Estrada-Salas, Rubén E., Valladares, Ariel A.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 3.91 MB

english, 2009

10

Photophysics of the π,π* and n,π* States of Thymine: MS-CASPT2 Minimum-Energy Paths and CASSCF on-the-Fly Dynamics

Asturiol, David, Lasorne, Benjamin, Robb, Michael A., Blancafort, Lluís

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 4.15 MB

english, 2009

11

Energetics and Vibrational Analysis of Methyl Salicylate Isomers

Massaro, Richard D., Dai, Yafei, Blaisten-Barojas, Estela

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 565 KB

english, 2009

12

On the Origin of Small Band Gaps in Alternating Thiophene−Thienopyrazine Oligomers

Karsten, Bram P., Viani, Lucas, Gierschner, Johannes, Cornil, Jérôme, Janssen, René A. J.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 510 KB

english, 2009

13

Theoretical Investigation of the Reaction between Carbonyl Oxides and Ammonia

Jørgensen, Solvejg, Gross, Allan

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.19 MB

english, 2009

14

Effects of Substituent and Leaving Group on the Gas-Phase S N 2 Reactions of Phenoxides with Halomethanes: A DFT Investigation

Li, Qiang-gen, Xue, Ying

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.28 MB

english, 2009

15

Structural Characterization of the (Methanol) 4 Potential Energy Surface

David, Jorge, Guerra, Doris, Restrepo, Albeiro

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.74 MB

english, 2009

16

Revisiting the Laser Dye Styryl-13 As a Reference Near-Infrared Fluorophore: Implications for the Photoluminescence Quantum Yields of Semiconducting Single-Walled Carbon Nanotubes

Stürzl, Ninette, Lebedkin, Sergei, Kappes, Manfred M.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 105 KB

english, 2009

17

Mixed Quantum-Classical Study of Nonadiabatic Dynamics in the O( 3 P 2,1,0 , 1 D 2 ) + H 2 Reaction

Li, Bin, Han, Ke-Li

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 3.55 MB

english, 2009

18

Thermal Decomposition of NH 2 OH and Subsequent Reactions: Ab Initio Transition State Theory and Reflected Shock Tube Experiments

Klippenstein, S. J., Harding, L. B., Ruscic, B., Sivaramakrishnan, R., Srinivasan, N. K., Su, M.-C., Michael, J. V.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.85 MB

english, 2009

19

Spectroscopy and Photophysics of Low-Lying Excited Singlet States of α,ω-Dithienylbutadiene and α,ω-Dithienylethylene Vapors

Itoh, Takao, Numata, Yasushi

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 227 KB

english, 2009

20

Imaging the State-Specific Vibrational Predissociation of the Ammonia−Water Hydrogen-Bonded Dimer

Mollner, Andrew K., Casterline, Blithe E., Ch’ng, Lee C., Reisler, Hanna

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 3.29 MB

english, 2009

21

Electronic Structures of Bis- and Monothiophene Complexes with Fe, Co, Ni: A Density Functional Theory Study

Ding, Yunqiao, He, Maoxia, Niu, Yuzhong, Wang, Dengxu, Cui, Yan, Feng, Shengyu

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.60 MB

english, 2009

22

Effect of Stacking Interactions on the Spectra of the Monomer of PFBT: A Theoretical Study

Wang, Jing, Gu, Jiande, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 4.36 MB

english, 2009

23

Decomposition of Methylbenzyl Radicals in the Pyrolysis and Oxidation of Xylenes

da Silva, Gabriel, Moore, Eric E., Bozzelli, Joseph W.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 3.84 MB

english, 2009

24

Time-Resolved Dynamics of the OH Stretching Vibration in Aqueous NaCl Hydrate

Pandelov, Stanislav, Pilles, Bert M., Werhahn, Jasper C., Iglev, Hristo

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 717 KB

english, 2009

25

ortho -Substituted (Aryl)(3-nitrobenzo[ b ]thiophen-2-yl)amines: Study of the Electrochemical Behavior

Cosimelli, Barbara, Lanza, Camilla Zaira, Scavetta, Erika, Severi, Elda, Spinelli, Domenico, Stenta, Marco, Tonelli, Domenica

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 143 KB

english, 2009

26

Counterintuitive Substituent Effect of the Ethynyl Group in Ion−π Interactions

Lucas, Xavier, Quiñonero, David, Frontera, Antonio, Deyà, Pere M.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.74 MB

english, 2009

27

Application of Dispersion-Corrected Density Functional Theory

Nilsson Lill, Sten O.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 166 KB

english, 2009

28

Unexpected Preferential Dehydration of Artemisinin in Ionic Liquids

Sanders, Marc W., Wright, Lawrence, Tate, Lauren, Fairless, Gayle, Crowhurst, Lorna, Bruce, Neil C., Walker, Adam J., Hembury, Guy A., Shimizu, Seishi

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 197 KB

english, 2009

29

Correlations of the Stability, Static Dipole Polarizabilities, and Electronic Properties of Yttrium Clusters

Li, Xi-Bo, Wang, Hong-Yan, Lv, Ran, Wu, Wei-Dong, Luo, Jiang-Shan, Tang, Yong-Jian

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 513 KB

english, 2009

30

Identification of the Jet-Cooled 1-Indanyl Radical by Electronic Spectroscopy

Troy, Tyler P., Nakajima, Masakazu, Chalyavi, Nahid, Clady, Raphaël G. C. R., Nauta, Klaas, Kable, Scott H., Schmidt, Timothy W.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 407 KB

english, 2009

31

Characterizing Complexes with F−Li···N, H−Li···N, and CH 3 Li···N Lithium Bonds: Structures, Binding Energies, and Spin−Spin Coupling Constants

Del Bene, Janet E., Alkorta, Ibon, Elguero, José

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.29 MB

english, 2009

32

The Influence of Internal Charge Transfer on Nonradiative Decay in Substituted Terthiophenes

Huss, Adam S., Pappenfus, Ted, Bohnsack, Jon, Burand, Michael, Mann, Kent R., Blank, David A.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.68 MB

english, 2009

33

The Contributions of Through-Bond Interactions to the Singlet−Triplet Energy Difference in 1,3-Dehydrobenzene

Wei, Haiyan, Hrovat, David A., Mo, Yirong, Hoffmann, Roald, Borden, Weston Thatcher

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.22 MB

english, 2009