Volume 115; Issue 11

Journal of Physical Chemistry A

Volume 115; Issue 11

1

Can the Gibbs Free Energy of Adsorption Be Predicted Efficiently and Accurately: An M05-2X DFT Study

Michalkova, A., Gorb, L., Hill, F., Leszczynski, J.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.19 MB

english, 2011

2

The Fukui Potential and the Capacity of Charge and the Global Hardness of Atoms

Cárdenas, Carlos, Tiznado, William, Ayers, Paul W., Fuentealba, Patricio

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.38 MB

english, 2011

3

Dioxaborine- and Indole-Terminated Polymethines: Effects of Bridge Substitution on Absorption Spectra and Third-Order Polarizabilities

Matichak, Jonathan D., Hales, Joel M., Barlow, Stephen, Perry, Joseph W., Marder, Seth R.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 923 KB

english, 2011

4

Concentration Effects on the Dynamics of Liquid Crystalline Self-Assembly: Time-Resolved X-ray Scattering Studies

Petri, Marcel, Menzel, Andreas, Bunk, Oliver, Busse, Gerhard, Techert, Simone

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.46 MB

english, 2011

5

Carbon Monoxide Adsorption on Silver Doped Gold Clusters

De Haeck, Jorg, Veldeman, Nele, Claes, Pieterjan, Janssens, Ewald, Andersson, Mats, Lievens, Peter

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.54 MB

english, 2011

6

Calculating the Response of NMR Shielding Tensor σ(31P) and 2J(31P,13C) Coupling Constants in Nucleic Acid Phosphate to Coordination of the Mg2+ Cation

Benda, Ladislav, Schneider, Bohdan, Sychrovský, Vladimír

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.56 MB

english, 2011

7

Femtosecond Transient Absorption Spectroscopic Study of a Carbonyl-Containing Carotenoid Analogue, 2-(all- trans -Retinylidene)-indan-1,3-dione

Kusumoto, Toshiyuki, Kosumi, Daisuke, Uragami, Chiasa, Frank, Harry A., Birge, Robert R., Cogdell, Richard J., Hashimoto, Hideki

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.49 MB

english, 2011

8

DFT Study of [2.2]-, [3.3]-, and [4.4]Paracyclophanes: Strain Energy, Conformations, and Rotational Barriers

Bachrach, Steven M.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.94 MB

english, 2011

9

Influence of External Force on Properties and Reactivity of Disulfide Bonds

Iozzi, Maria Francesca, Helgaker, Trygve, Uggerud, Einar

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.18 MB

english, 2011

10

Spin Ground State and Magnetic Properties of Cobalt(II): Relativistic DFT Calculations Guided by EPR Measurements of Bis(2,4-acetylacetonate)cobalt(II)-Based Complexes

Pietrzyk, Piotr, Srebro, Monika, Radoń, Mariusz, Sojka, Zbigniew, Michalak, Artur

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.08 MB

english, 2011

11

Nonradiative Decay Mechanism of Fluoren-9-ylidene Malononitrile Ambipolar Derivatives

Estrada, Leandro A., Cai, Xichen, Neckers, Douglas C.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.32 MB

english, 2011

12

New Cyanine Dyes or Not? Theoretical Insights for Model Chains

Jacquemin, Denis

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.47 MB

english, 2011

13

An ab Initio Study of van der Waals Potential Energy Parameters for Silver Clusters

Hänninen, Vesa, Korpinen, Markus, Ren, Qinghua, Hinde, Robert, Halonen, Lauri

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.17 MB

english, 2011

14

Proton-Coupled Electron Transfer versus Hydrogen Atom Transfer: Generation of Charge-Localized Diabatic States

Sirjoosingh, Andrew, Hammes-Schiffer, Sharon

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.24 MB

english, 2011

15

Electron Affinities of Small Uracil−Water Complexes: A Comparison of Benchmark CCSD(T) Calculations with DFT

Dedíková, Pavlína, Neogrády, Pavel, Urban, Miroslav

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.55 MB

english, 2011

16

Why Benchmark-Quality Computations Are Needed To Reproduce 1-Adamantyl Cation NMR Chemical Shifts Accurately

Harding, Michael E., Gauss, Jürgen, Schleyer, Paul von Ragué

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.35 MB

english, 2011

17

Density Functional Calculation of the Structure and Electronic Properties of Cu n O n ( n = 1−8) Clusters

Bae, Gyun-Tack, Dellinger, Barry, Hall, Randall W.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.95 MB

english, 2011

18

Kinetic and Mechanistic Investigations of Multielectron Transfer Reactions Induced by Stored Electrons in TiO 2 Nanoparticles: A Stopped Flow Study

Mohamed, Hanan H., Mendive, Cecilia B., Dillert, Ralf, Bahnemann, Detlef W.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.97 MB

english, 2011

19

Molybdenum Oxides versus Molybdenum Sulfides: Geometric and Electronic Structures of Mo 3 X y − (X = O, S and y = 6, 9) Clusters

Mayhall, Nicholas J., Becher III, Edwin L., Chowdhury, Arefin, Raghavachari, Krishnan

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.88 MB

english, 2011

20

Hydrolysis of a Chlorambucil Analogue. A DFT study.

Pineda, F. P., Ortega-Castro, J., Alvarez-Idaboy, J. R., Frau, J., Cabrera, B. M., Ramírez, J. C., Donoso, J., Muñoz, F.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.90 MB

english, 2011

21

Conformational Stability from Variable Temperature Infrared Spectra of Xenon Solutions, r 0 Structural Parameters, and Ab Initio Calculations of Cyclopropylisocyanate

Durig, James R., Zhou, Sarah Xiaohua, Guirgis, Gamil A., Wurrey, Charles J.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.02 MB

english, 2011

22

Computational Study of the Chemistry of 3-Phenylpropyl Radicals

Modglin, James D., Dunham, Jason C., Gibson, Chad W., Lin, Ching Yeh, Coote, Michelle L, Poole, James S.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.42 MB

english, 2011

23

An Evolutionary Algorithm for the Global Optimization of Molecular Clusters: Application to Water, Benzene, and Benzene Cation

Llanio-Trujillo, J. L., Marques, J. M. C., Pereira, F. B.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.33 MB

english, 2011

24

Theoretical Design of Novel Trinuclear Sandwich Complexes with Central M 3 Triangles (M = Ni, Pd, Pt)

Jin, Peng, Li, Fengyu, Chen, Zhongfang

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.87 MB

english, 2011

25

Photoelectron Imaging Spectroscopy of S 1 ( 1 B 2u π,π*) Benzene via 6 1 1 n ( n = 0−3) Levels

Niu, Dongmei, Ogi, Yoshihiro, Suzuki, Yoshi-Ichi, Suzuki, Toshinori

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.97 MB

english, 2011

26

A Computational Study on the Chemical Fixation of Carbon Dioxide with Epoxide Catalyzed by LiBr Salt

Ren, Ying, Guo, Cai-Hong, Jia, Jian-Feng, Wu, Hai-Shun

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.42 MB

english, 2011

27

Ab Initio X-ray Absorption Spectroscopy Study of the Solvation Structure of Th(IV), U(IV), and Np(IV) in Aqueous Solution

Chaboy, Jesús, Díaz-Moreno, Sofía

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.98 MB

english, 2011

28

Sorption of Perfluorochemicals to Granular Activated Carbon in the Presence of Ultrasound

Zhao, Deming, Cheng, Jie, Vecitis, Chad D., Hoffmann, Michael R.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.36 MB

english, 2011

29

Absorption Spectrum of the Firefly Luciferin Anion Isolated in Vacuo

Støchkel, Kristian, Milne, Bruce F., Nielsen, Steen Brøndsted

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 998 KB

english, 2011

30

Correction to “Comment on ‘New Generalization of Supersymmetric Quantum Mechanics to Arbitrary Dimensionality or Number of Distinguishable Particles’”

Mandelshtam, Vladimir A.

Journal:

Journal of Physical Chemistry A

Year:

2011

File:

PDF, 598 KB

2011

31

A Potential Source of Free Radicals in Iodine-Based Chemical Oscillators

Stanisavljev, Dragomir R., Milenković, Maja C., Mojović, Miloš D., Popović-Bijelić, Ana D.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 814 KB

english, 2011

32

Photoionization of Propargyl and Bromopropargyl Radicals: A Threshold Photoelectron Spectroscopic Study

Hemberger, Patrick, Lang, Melanie, Noller, Bastian, Fischer, Ingo, Alcaraz, Christian, Cunha de Miranda, Bárbara K., Garcia, Gustavo A., Soldi-Lose, Héloïse

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.76 MB

english, 2011

33

Theoretical Study of Doubly Resonant IR−UV Hyper-Raman Scattering

Zheng, Ren-hui, Wei, Wen-mei, Sun, Yuan-yuan, Shi, Qiang

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.01 MB

english, 2011

34

Tunable Solvatochromic Response of Newly Synthesized Antioxidative Naphthalimide Derivatives: Intramolecular Charge Transfer Associated with Hydrogen Bonding Effect

Dhar, Sayaree, Singha Roy, Somnath, Rana, Dipak Kumar, Bhattacharya, Sudin, Bhattacharya, Sumanta, Bhattacharya, Subhash Chandra

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.09 MB

english, 2011

35

Encapsulation of Small Base Molecules and Tetrahedral/Cubane-Like Clusters of Group V Atoms in the Boron Buckyball: A Density Functional Theory Study

Muya, Jules Tshishimbi, Lijnen, Erwin, Nguyen, Minh Tho, Ceulemans, Arnout

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.40 MB

english, 2011

36

Nitro-Phenylalanine: A Novel Sensor for Heat Transfer in Peptides

Haiser, Karin, Koller, Florian O., Huber, Markus, Regner, Nadja, Schrader, Tobias E., Schreier, Wolfgang J., Zinth, Wolfgang

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.41 MB

english, 2011

37

Nickel-Catalyzed Alkyl Coupling Reactions: Evaluation of Computational Methods

Pratt, Lawrence M., Voit, Stewart, Okeke, Fabian N., Kambe, Nobuaki

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.90 MB

english, 2011

38

Medium Effects on the Direct Cis−Trans Photoisomerization of 1,4-Diphenyl-1,3-butadiene in Solution

Saltiel, Jack, Krishna, Talapragada R. S., Laohhasurayotin, Kritapas, Ren, Yanjun, Phipps, Kathleen, Davis, Paul H., Yee, W. Atom

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.11 MB

english, 2011

39

Myths and Reality of Hypervalent Molecules. The Electronic Structure of FClO x , x = 1−3, Cl 3 PO, Cl 3 PCH 2 , Cl 3 CClO, and C(ClO) 4

Kalemos, Apostolos, Mavridis, Aristides

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.01 MB

english, 2011

40

Reactions of C 2 H with 1- and 2-Butynes: An Ab Initio/RRKM Study of the Reaction Mechanism and Product Branching Ratios

Jamal, Adeel, Mebel, Alexander M.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.58 MB

english, 2011

41

Matrix Isolation Spectroscopic and Theoretical Study of Water Adsorption and Hydrolysis on Molecular Tantalum and Niobium Oxides

Zhou, Mingfei, Zhuang, Jia, Wang, Guanjun, Chen, Mohua

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.14 MB

english, 2011

42

Terpyridine- and Bipyridine-Based Ruthenium Complexes as Catalysts for the Belousov−Zhabotinsky Reaction

Delgado, Jorge, Zhang, Ye, Xu, Bing, Epstein, Irving R.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.34 MB

english, 2011

43

Solvation Structure of I − and Na + on the Surface of NaI Aqueous Solution Studied by Photodetachment Spectroscopy in Combination with Mass Spectrometry

Shoji, Makoto, Kaniwa, Keisuke, Hiranuma, Yojiro, Maselli, Olivia, Mafuné, Fumitaka

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.51 MB

english, 2011

44

The Role of Multifunctional Kinetics during Early-Stage Silicon Hydride Pyrolysis: Reactivity of Si 2 H 2 Isomers with SiH 4 and Si 2 H 6

Adamczyk, Andrew J., Broadbelt, Linda J.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.75 MB

english, 2011

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