Volume 113; Issue 37

Journal of Physical Chemistry A

Volume 113; Issue 37

1

Systematic Fragmentation Method and the Effective Fragment Potential: An Efficient Method for Capturing Molecular Energies

Mullin, Jonathan M., Roskop, Luke B., Pruitt, Spencer R., Collins, Michael A., Gordon, Mark S.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 4.12 MB

english, 2009

2

Substituent Effect on the Meso-Substituted Porphyrins: Theoretical Screening of Sensitizer Candidates for Dye-Sensitized Solar Cells

Guo, Ping, Cui, Hongji, Zhang, Xianxi, Nazeeruddin, Mohammad K., Grätzel, Michael, Ma, Ruimin

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.18 MB

english, 2009

3

Influence of an Intermolecular Charge-Transfer State on Excited-State Relaxation Dynamics: Solvent Effect on the Methylnaphthalene−Oxygen System and its Significance for Singlet Oxygen Production

Jensen, Poul-Gudmund, Arnbjerg, Jacob, Tolbod, Lars Poulsen, Toftegaard, Rasmus, Ogilby, Peter R.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 522 KB

english, 2009

4

CH/π Interaction in Benzene and Substituted Derivatives with Halomethane: A Combined Density Functional and Dispersion-Corrected Density Functional Study

Dey, Ram Chandra, Seal, Prasenjit, Chakrabarti, Swapan

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.56 MB

english, 2009

5

Phenothiazine−Anthraquinone Donor−Acceptor Molecules: Synthesis, Electronic Properties and DFT-TDDFT Computational Study

Zhang, Wen-Wei, Mao, Wei-Li, Hu, Yun-Xia, Tian, Zi-Qi, Wang, Zhi-Lin, Meng, Qing-Jin

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.27 MB

english, 2009

6

Visible Light-Driven Photocatalytic Degradation of Rhodamine B over NaBiO 3 : Pathways and Mechanism

Yu, Kai, Yang, Shaogui, He, Huan, Sun, Cheng, Gu, Chenggang, Ju, Yongming

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.90 MB

english, 2009

7

UV and VUV Ionization of Organic Molecules, Clusters, and Complexes

Marksteiner, Markus, Haslinger, Philipp, Sclafani, Michele, Ulbricht, Hendrik, Arndt, Markus

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 740 KB

english, 2009

8

Prediction of the Intrinsic Hydrogen Bond Acceptor Strength of Chemical Substances from Molecular Structure

Schwöbel, Johannes, Ebert, Ralf-Uwe, Kühne, Ralph, Schüürmann, Gerrit

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 240 KB

english, 2009

9

Polar Coordinate Representation of H b ( r c ) versus (ℏ 2 /8 m )▽ 2 ρ b ( r c ) at BCP in AIM Analysis: Classification and Evaluation of Weak to Strong Interactions

Nakanishi, Waro, Hayashi, Satoko, Narahara, Kenji

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.26 MB

english, 2009

10

Concentration-Dependent Br···O Halogen Bonding between Carbon Tetrabromide and Oxygen-Containing Organic Solvents

Zou, Wen Sheng, Han, Juan, Jin, Wei Jun

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 3.49 MB

english, 2009

11

Simultaneous Evaluation of Different Types of Kinetic Traces of a Complex System: Kinetics and Mechanism of the Tetrathionate−Bromine Reaction

Varga, Dénes, Horváth, Attila K.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 430 KB

english, 2009

12

On the Interpretation of the Source Function

Farrugia, Louis J., Macchi, Piero

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.63 MB

english, 2009

13

Net Electrophilicity

Chattaraj, Pratim Kumar, Chakraborty, Arindam, Giri, Santanab

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.37 MB

english, 2009

14

Accurate Computed Enthalpies of Spin Crossover in Iron and Cobalt Complexes

Jensen, Kasper P., Cirera, Jordi

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.15 MB

english, 2009

15

Structural Effect on the Stability of Acetophenone−B(OMe) 2 Complexes in the Gas Phase. The Nature of the Bond between the Boron Cation and Neutral Molecules

Itoh, Shuhei, Badal, Md. Mizanur Rahman, Mishima, Masaaki

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 467 KB

english, 2009

16

Ab Initio Classical Trajectory Study of the Dissociation of Neutral and Positively Charged Methanimine (CH 2 NH n + n = 0−2)

Zhou, Jia, Schlegel, H. Bernhard

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.00 MB

english, 2009

17

5- Exo -Cyclizations of Pentenyliminyl Radicals: Inversion of the gem -Dimethyl Effect

Portela-Cubillo, Fernando, Alonso-Ruiz, Rafael, Sampedro, Diego, Walton, John C.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.66 MB

english, 2009

18

Accurate Benchmark Calculations on the Gas-Phase Basicities of Small Molecules

He, Xiao, Fusti-Molnar, Laszlo, Merz, Kenneth M.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 581 KB

english, 2009

19

Metal−Ligand Bonds of Second- and Third-Row d-Block Metals Characterized by Density Functional Theory

Jensen, Kasper P.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.59 MB

english, 2009

20

Infrared Spectroscopy and Quantum Chemical Calculations of OH-(H 2 O) n Complexes

Tsuji, Kazuhide, Shibuya, Kazuhiko

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 822 KB

english, 2009

21

Assessment of the CCSD and CCSD(T) Coupled-Cluster Methods in Calculating Heats of Formation for Zn Complexes

Weaver, Michael N., Yang, Yue, Merz, Kenneth M.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 880 KB

english, 2009

22

Theoretical Study on Reactions of HO 2 Radical with Photodissociation Products of Cl 2 SO (ClSO and SO)

Szori, Milan, Csizmadia, Imre G., Fittschen, Christa, Viskolcz, Bela

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.53 MB

english, 2009

23

Two Reactivity Modes in the Heterogeneous Cyclohexene Ozonolysis under Tropospherically Relevant Ozone-Rich and Ozone-Limited Conditions

Stokes, Grace Y., Chen, Ehow H., Walter, Stephanie R., Geiger, Franz M.

Journal:

Journal of Physical Chemistry A

Year:

2009

File:

PDF, 17 KB

2009

24

Characterization of the Unimolecular Water Elimination Reaction from 1-Propanol, 3,3,3-Propan-1-ol- d 3 , 3,3,3-Trifluoropropan-1-ol, and 3-Chloropropan-1-ol

Ferguson, Heather A., Parworth, Caroline L., Holloway, Traci Berry, Midgett, Aaron G., Heard, George L., Setser, D. W., Holmes, Bert E.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 977 KB

english, 2009

25

High-Temperature Shock Tube Measurements of Dimethyl Ether Decomposition and the Reaction of Dimethyl Ether with OH

Cook, Robert D., Davidson, David F., Hanson, Ronald K.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 674 KB

english, 2009

26

Theoretical Studies of the Low-Lying States of GeSi +

Chakrabarti, Susmita, Das, Kalyan Kumar

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 509 KB

english, 2009

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