Volume 113; Issue 32

Journal of Physical Chemistry A

Volume 113; Issue 32

1

Density Functional Studies of Iron-Porphyrin Cation with Small Ligands X (X: O, CO, NO, O2, N2, H2O, N2O, CO2)

Abdurahman, Ayjamal, Renger, Thomas

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 141 KB

english, 2009

2

Calculation of Overtone O−H Stretching Bands and Intensities of the Water Trimer

Salmi, Teemu, Kjaergaard, Henrik G., Halonen, Lauri

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 194 KB

english, 2009

3

Measurements of the Rotational Spectra of Phenol and 2-Pyrone and Computational Studies of the H-Bonded Phenol−Pyrone Dimer

Tanjaroon, Chakree, Kukolich, Stephen G.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.41 MB

english, 2009

4

High-Pressure Far- and Mid-Infrared Study of 1,3,5-Triamino-2,4,6-trinitrobenzene

Pravica, Michael, Yulga, Brian, Tkachev, Sergey, Liu, Zhenxian

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 3.09 MB

english, 2009

5

Steric Effects and Solvent Effects on S N 2 Reactions

Kim, Yongho, Cramer, Christopher J., Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 95 KB

english, 2009

6

Molecular Structure, Infrared Spectra, and Photochemistry of Isoniazid under Cryogenic Conditions

Borba, Ana, Gómez-Zavaglia, Andrea, Fausto, Rui

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 3.61 MB

english, 2009

7

An Alternative Mechanism to Explain the Ruthenium(II)-Catalyzed [2 + 2 + 2] Cycloaddition of 1,6-Diynes and Tricarbonyl Compounds

Montero-Campillo, M. Merced, Rodríguez-Otero, Jesús, Cabaleiro-Lago, Enrique M.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.98 MB

english, 2009

8

Ab Initio Modeling of Proton Transfer in Phosphoric Acid Clusters

Vilciauskas, Linas, Paddison, Stephen J., Kreuer, Klaus-Dieter

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 534 KB

english, 2009

9

Experimental Detection and Theoretical Characterization of Germanium-Doped Lithium Clusters Li n Ge ( n = 1−7)

Ngan, Vu Thi, De Haeck, Jorg, Le, Hai Thuy, Gopakumar, G., Lievens, Peter, Nguyen, Minh Tho

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 4.07 MB

english, 2009

10

Accurate Calculation of Zero-Field Splittings of (Bio)inorganic Complexes: Application to an {FeNO} 7 (S = 3/2) Compound

Aquino, Fredy, Rodriguez, Jorge H.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.13 MB

english, 2009

11

Structure, Stability, Thermodynamic Properties, and IR Spectra of the Protonated Water Decamer H + (H 2 O) 10

Karthikeyan, S., Kim, Kwang S.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 826 KB

english, 2009

12

Assessing the Performance of Density Functional Theory for the Electronic Structure of Metal−Salens: The d 6 -Metals

Takatani, Tait, Sears, John S., Sherrill, C. David

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 808 KB

english, 2009

13

An Accurate Calculation of Electronic Contribution to Static Permittivity Tensor for Organic Molecular Crystals on the Basis of the Charge Response Kernel Theory

Tsutsumi, Jun’ya, Yoshida, Hiroyuki, Murdey, Richard, Kato, Shigeki, Sato, Naoki

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 205 KB

english, 2009

14

Thermodynamic Role of Glutathione Oxidation by Peroxide and Peroxybicarbonate in the Prevention of Alzheimer’s Disease and Cancer

Galant, Natalie J., Wang, Hui, Lee, DongJin R., Mucsi, Zoltan, Setiadi, David H., Viskolcz, Bela, Csizmadia, Imre G.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 3.56 MB

english, 2009

15

Theoretical Mechanism Study of UF 6 Hydrolysis in the Gas Phase (II)

Hu, Shao-Wen, Wang, Xiang-Yun, Chu, Tai-Wei, Liu, Xin-Qi

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.76 MB

english, 2009

16

Hydrolysis Mechanisms for the Organopalladium Complex [Pd(CNN)P(OMe) 3 ]BF 4 in Sulfuric Acid

García, Begoña, Hoyuelos, Francisco J., Ibeas, Saturnino, Muñoz, María S., Peñacoba, Indalecio, Leal, José M.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 669 KB

english, 2009

17

Path Integral Studies of the Rotations of Methane and Its Heavier Isotopomers in 4 He Nanoclusters

Markovskiy, N. D., Mak, C. H.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 710 KB

english, 2009

18

Reaction Routes Leading to CO 2 and CO in the Briggs−Rauscher Oscillator: Analogies between the Oscillatory BR and BZ Reactions

Muntean, Norbert, Szabó, Gabriella, Wittmann, Maria, Lawson, Thuy, Fülöp, János, Noszticzius, Zoltán, Onel, Lavinia

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 262 KB

english, 2009

19

Chaotic Synchronization under Unidirectional Coupling: Numerics and Experiments

Cruz, J. M., Rivera, M., Parmananda, P.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.25 MB

english, 2009

20

Solvent-Dependent Structural and Electronic Behaviors of a Push−Pull Molecule: {4-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]cyclohexa-2,5-dien-1-ylidene}malononitrile

Hiramatsu, Takaaki, Yoshida, Hiroyuki, Sato, Naoki

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 746 KB

english, 2009

21

Potential Energy Surface for Ground-State H 2 S via Scaling of the External Correlation, Comparison with Extrapolation to Complete Basis Set Limit, and Use in Reaction Dynamics

Song, Y. Z., Caridade, P. J. S. B., Varandas, A. J. C.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 699 KB

english, 2009

22

Quantum Chemical Study of Trimolecular Reaction Mechanism between Nitric Oxide and Oxygen in the Gas Phase

Gadzhiev, Oleg B., Ignatov, Stanislav K., Razuvaev, Alexei G., Masunov, Artëm E.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 396 KB

english, 2009

23

External Force Affected Escape of Brownian Particles from a Potential Well

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 173 KB

english, 2009

24

Conformational Changes in a Flexible, Encapsulated Dicarboxylate: Evidence from Density Functional Theory Simulations

Kachmar, Ali, Bénard, Marc, Rohmer, Marie-Madeleine, Boero, Mauro, Massobrio, Carlo

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 818 KB

english, 2009

25

Differential Polarization of Spin and Charge Density in Substituted Phenoxy Radicals

Fehir, Jr., Richard J., McCusker, James K.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 3.56 MB

english, 2009

26

Stability and Conformation of Polycopper−Thiolate Clusters Studied by Density Functional Approach

Ahte, Priit, Palumaa, Peep, Tamm, Toomas

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.20 MB

english, 2009

27

Photodissociation of 2-Iodoethanol within the A Band

Shubert, V. Alvin, Rednic, Maria, Pratt, Stephen T.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 964 KB

english, 2009

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