Volume 115; Issue 26

Journal of Physical Chemistry A

Volume 115; Issue 26

1

Time-Resolved Resonance Raman and Computational Investigation of the Influence of 4-Acetamido and 4-N-Methylacetamido Substituents on the Chemistry of Phenylnitrene

Xue, Jiadan, Vyas, Shubham, Du, Yong, Luk, Hoi Ling, Chuang, Yung Ping, But, Tracy Yuen Sze, Toy, Patrick H., Wang, Jin, Winter, Arthur H., Phillips, David Lee

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.08 MB

english, 2011

2

Divalent N(I) Compounds with Two Lone Pairs on Nitrogen

Patel, Dhilon S., Bharatam, Prasad V.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.36 MB

english, 2011

3

Infrared Multiphoton Dissociation Spectroscopy Study of Protonated p-Aminobenzoic Acid: Does Electrospray Ionization Afford the Amino- or Carboxy-Protonated Ion?

Schmidt, Jacob, Meyer, Matthew M., Spector, Ivan, Kass, Steven R.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.06 MB

english, 2011

4

Mobility of Solid tert -Butyl Alcohol Studied by Deuterium NMR

Nishchenko, Alena M., Kolokolov, Daniil I., Stepanov, Alexander G.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.97 MB

english, 2011

5

Comprehensive Core-Level Study of the Effects of Isomerism, Halogenation, and Methylation on the Tautomeric Equilibrium of Cytosine

Feyer, Vitaliy, Plekan, Oksana, Kivimäki, Antti, Prince, Kevin C., Moskovskaya, Tatyana E., Zaytseva, Irina L., Soshnikov, Dmitriy Yu., Trofimov, Alexander B.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.80 MB

english, 2011

6

Thermodynamics of Boroxine Formation from the Aliphatic Boronic Acid Monomers R–B(OH) 2 (R = H, H 3 C, H 2 N, HO, and F): A Computational Investigation

Bhat, Krishna L., Markham, George D., Larkin, Joseph D., Bock, Charles W.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 857 KB

english, 2011

7

Photoinduced Rearrangement of Aromatic N -Chloroamides to Chloroaromatic Amides in the Solid State: Inverted Π N –Σ N Occupational Stability of Amidyl Radicals

Naumov, Panče, Topcu, Yildiray, Eckert-Maksić, Mirjana, Glasovac, Zoran, Pavošević, Fabijan, Kochunnoonny, Manoj, Hara, Hideyuki

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.81 MB

english, 2011

8

Photophysical Properties of 9,10-Disubstituted Anthracene Derivatives in Solution and Films

Ribierre, J. C., Ruseckas, A., Cavaye, H., Barcena, H. S., Burn, P. L., Samuel, I. D. W.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.77 MB

english, 2011

9

Viability of Clathrate Hydrates as CO 2 Capturing Agents: A Theoretical Study

Srivastava, Hemant Kumar, Sastry, G. Narahari

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.05 MB

english, 2011

10

Role of the Low-Energy Excited States in the Radiolysis of Aromatic Liquids

Baidak, Aliaksandr, Badali, Matthew, LaVerne, Jay A.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.09 MB

english, 2011

11

Competition between Hydrogen Bonding and Dispersion Interactions in the Indole···Pyridine Dimer and (Indole) 2 ···Pyridine Trimer Studied in a Supersonic Jet

Kumar, Sumit, Biswas, Partha, Kaul, Indu, Das, Aloke

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.52 MB

english, 2011

12

Ab Initio Studies of Aromatic Excimers Using Multiconfiguration Quasi-Degenerate Perturbation Theory

Shirai, Soichi, Iwata, Suehiro, Tani, Takao, Inagaki, Shinji

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.07 MB

english, 2011

13

Solvent Effects on Chemical Exchange in a Push–Pull Ethylene as Studied by NMR and Electronic Structure Calculations

Ababneh-Khasawneh, Maysoon, Fortier-McGill, Blythe E., Occhionorelli, Marzia E., Bain, Alex D.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.33 MB

english, 2011

14

Carbonyl Oxides Reactions from Geraniol- trans -(3,7-dimethylocta-2,6-dien-1-ol), 6-Methyl-5-hepten-2-one, and 6-Hydroxy-4-methyl-4-hexenal Ozonolysis: Kinetics and Mechanisms

Leonardo, Tadeu, Baptista, Leonardo, da Silva, Edilson Clemente, Arbilla, Graciela

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.24 MB

english, 2011

15

Spontaneous Dissociation of Xenon Tetroxide: Phase and Structural Changes

Slepkov, Vladimir, Kozlova, Svetlana, Gabuda, Svyatoslav

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.96 MB

english, 2011

16

Electronic Structure and Thermochemical Properties of Small Neutral and Cationic Lithium Clusters and Boron-Doped Lithium Clusters: Li n 0/+ and Li n B 0/+ ( n = 1–8)

Tai, Truong Ba, Nhat, Pham Vu, Nguyen, Minh Tho, Li, Shenggang, Dixon, David A.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 5.07 MB

english, 2011

17

Hybrid Organo–Inorganic Clay with Nonionic Interlayers. Mid- and Near-IR Spectroscopic Studies

Finocchio, Elisabetta, Baccini, Irene, Cristiani, Cinzia, Dotelli, Giovanni, Gallo Stampino, Paola, Zampori, Luca

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.21 MB

english, 2011

18

Conformational Stability from Variable-Temperature Infrared Spectra of Xenon Solutions, r 0 Structural Parameters, and Vibrational Assignment of Pyrrolidine

Durig, James R., El-Defrawy, Ahmed M., Ganguly, Arindam, Panikar, Savitha S., Soliman, Mamdouh S.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.06 MB

english, 2011

19

Raman and Inelastic Neutron Scattering Study on a Melt-Infiltrated Composite of NaAlH 4 and Nanoporous Carbon

Colognesi, D., Giannasi, A., Ulivi, L., Zoppi, M., Ramirez-Cuesta, A. J., Roth, A., Fichtner, M.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.18 MB

english, 2011

20

Doping Effects on Structural and Electronic Properties of Ladderanes and Ladder Polysilanes: A Density Functional Theory Investigation

Wang, Xin, Lau, Kai-Chung, Li, Wai-Kee

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.55 MB

english, 2011

21

Quasi-Classical Trajectory–Gaussian Binning Study of the OH + D 2 → HOD( v 1 ′, v 2 ′, v 3 ′) + D Angle–Velocity and Vibrational Distributions at a Collision Energy of 0.28 eV

Sierra, José Daniel, Bonnet, Laurent, González, Miguel

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.93 MB

english, 2011

22

Kinetics and Mechanisms of the Allyl + Allyl and Allyl + Propargyl Recombination Reactions

Matsugi, Akira, Suma, Kohsuke, Miyoshi, Akira

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.96 MB

english, 2011

23

Ultrafast Branching of Reaction Pathways in 2-(2′-Hydroxyphenyl)benzothiazole in Polar Acetonitrile Solution

Mohammed, Omar F., Luber, Sandra, Batista, Victor S., Nibbering, Erik T. J.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.24 MB

english, 2011

24

Role of Hydrogen in Dimerizaton of Aluminum Clusters: A Theoretical Study

Varano, Adrian, Henry, David J., Yarovsky, Irene

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.85 MB

english, 2011

25

Microwave Spectrum and Conformational Composition of 1-Vinylimidazole

Samdal, Svein, Møllendal, Harald

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 857 KB

english, 2011

26

Infrared Spectroscopy of Mn + (H 2 O) and Mn 2+ (H 2 O) via Argon Complex Predissociation

Carnegie, P. D., Bandyopadhyay, B., Duncan, M. A.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.57 MB

english, 2011

27

Reaction Kinetics of CO 2 Carbonation with Mg-Rich Minerals

Kwon, Soonchul, Fan, Maohong, Dacosta, Herbert F. M., Russell, Armistead G., Tsouris, Costas

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 975 KB

english, 2011

28

Reply to “Comment on ‘Revised Mechanism of Boyland–Sims Oxidation’”

Marjanović, Budimir, Juranić, Ivan, Ćirić-Marjanović, Gordana

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.21 MB

english, 2011

29

Unexpected Nonadditivity Effects in Anion−π Complexes

Estarellas, Carolina, Frontera, Antonio, Quiñonero, David, Deyà, Pere M.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.57 MB

english, 2011

30

Excited-State Intermolecular Proton Transfer of Firefly Luciferin V. Direct Proton Transfer to Fluoride and Other Mild Bases

Presiado, Itay, Gepshtein, Rinat, Erez, Yuval, Huppert, Dan

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.35 MB

english, 2011

31

Carbon Dioxide in the Nitrosation of Amine: Catalyst or Inhibitor?

Sun, Zhi, Liu, Yong Dong, Zhong, Ru Gang

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.93 MB

english, 2011

32

H/D Isotopic Recognition in Hydrogen-Bonded Systems: Strong Dynamical Coupling Effects in the Polarized IR Spectra of 3-Methylthioacetanilide and 4-Methylthioacetanilide Crystals

Flakus, Henryk T., Śmiszek-Lindert, Wioleta, Hachuła, Barbara

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.89 MB

english, 2011

33

High-Accuracy Theoretical Thermochemistry of Atmospherically Important Sulfur-Containing Molecules

Nagy, Balázs, Szakács, Péter, Csontos, József, Rolik, Zoltán, Tasi, Gyula, Kállay, Mihály

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.96 MB

english, 2011

34

Comment on “Revised Mechanism of Boyland–Sims Oxidation”

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 629 KB

english, 2011

35

Theoretical Study of the 1:1 and 2:1 (Homo- and Heterochiral) Complexes of XOOX′ (X, X′ = H, CH 3 ) with Lithium Cation

Alkorta, Ibon, Elguero, José, F. Provasi, Patricio, B. Ferraro, Marta

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.55 MB

english, 2011

36

Time-Resolved Resonance Raman Spectroscopic Studies on the Triplet Excited State of Thioxanthone

Pandey, Rishikesh, Umapathy, Siva

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.98 MB

english, 2011

37

Benchmark Theoretical Study on the Dissociation Energy of Chlorine

Csontos, József, Kállay, Mihály

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 932 KB

english, 2011

38

Quantum Cascade Laser Spectroscopy and Photoinduced Chemistry of Al–(CO) n Clusters in Helium Nanodroplets

Liang, Tao, Flynn, Steven D., Morrison, Alexander M., Douberly, Gary E.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.49 MB

english, 2011

39

Dimer Radical Cations of Indole and Indole-3-carbinol: Localized and Delocalized Radical Cations of Diindolylmethane

Błoch-Mechkour, Anna, Bally, Thomas, Marcinek, Andrzej

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.55 MB

english, 2011

40

Symmetry-Switching Molecular Fe(O 2 ) n + Clusters

Mpourmpakis, Giannis, Velegrakis, Michalis, Mihesan, Claudia, Andriotis, Antonis N.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.31 MB

english, 2011

41

Ultrafast Intersystem Crossing and Spin Dynamics of Zinc meso -Tetraphenylporphyrin Covalently Bound to Stable Radicals

Colvin, Michael T., Smeigh, Amanda L., Giacobbe, Emilie M., Conron, Sarah M. Mickley, Ricks, Annie Butler, Wasielewski, Michael R.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.97 MB

english, 2011

42

Electronic Energy Migration in Solid versus Liquid Host Matrices for Concentrated Perylenediimide Dye Solutions

Colby, Kathryn A., Bardeen, Christopher J.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.68 MB

english, 2011

43

Comment on “Electronic Structures, Vibrational and Thermochemical Properties of Neutral and Charged Niobium Clusters Nb n , n = 7–12”

Fielicke, André, Meijer, Gerard

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1001 KB

english, 2011

44

The Importance of NO + (H 2 O) 4 in the Conversion of NO + (H 2 O) n to H 3 O + (H 2 O) n : I. Kinetics Measurements and Statistical Rate Modeling

Eyet, Nicole, Shuman, Nicholas S., Viggiano, Albert A., Troe, Jürgen, Relph, Rachael A., Steele, Ryan P., Johnson, Mark A.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.17 MB

english, 2011

45

UV Photolysis of α-Cyclohexanedione in the Gas Phase

Mukhopadhyay, Anamika, Mukherjee, Moitrayee, Ghosh, Arup Kumar, Chakraborty, Tapas

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.73 MB

english, 2011

46

Helical Superstructure and Charged Polarons Contributions to Optical Nonlinearity of 2-Methyl-4-nitroaniline Crystals Studied by Resonance Raman, Electron Paramagnetic Resonance, Circular Dichroism Spectroscopies, and Quantum Chemical Calculations

Szostak, M. Magdalena, Chojnacki, Henryk, Piela, Katarzyna, Okwieka-Lupa, Urszula, Bidzińska, Ewa, Dyrek, Krystyna

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.84 MB

english, 2011

47

Understanding Thermodynamic Properties at the Molecular Level: Multiple Temperature Charge Density Study of Ribitol and Xylitol

Madsen, Anders Østergaard, Mattson, Rikke, Larsen, Sine

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.75 MB

english, 2011

48

Theoretical Study of the Equilibrium Structure, Vibrational Spectrum, and Thermochemistry of the Peroxynitrate CF 2 BrCFBrOONO 2

Badenes, María P., Bracco, Larisa L. B., Cobos, Carlos J.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.65 MB

english, 2011

49

Correction to “Binding of CO, NO, and O 2 to Heme by Density Functional and Multireference ab Initio Calculations”

Radoń, Mariusz, Pierloot, Kristine

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 597 KB

english, 2011

50

Computational Study of Cycloaddition Reactions of 16-Electron d 8 ML 4 Complexes with C 60

Sheu, Jeng-Horng, Su, Ming-Der

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.53 MB

english, 2011

51

Role of the 3 (ππ*) State in Photolysis of Lumisantonin: Insight from ab Initio Studies

Chen, Xing, Rinkevicius, Zilvinas, Luo, Yi, Ågren, Hans, Cao, Zexing

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.55 MB

english, 2011

52

Reply to “Comment on 'Exothermic Rate Restrictions in Long-Range Photoinduced Charge Separations in Rigid Media'”

Serpa, Carlos, Nunes, Rui M. D., Arnaut, Luis G., Formosinho, Sebastião J.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 756 KB

english, 2011

53

Exploring the Sources of the Magnetic Anisotropy in a Family of Cyanide-Bridged Ni 9 Mo 6 and Ni 9 W 6 Systems: A Density Functional Theory Study

Zhang, Yi-Quan, Luo, Cheng-Lin

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.87 MB

english, 2011

54

Computational Investigation of the Role of Counterions and Reorganization Energy in a Switchable Bistable [2]Rotaxane

Foster, Michael E., Sohlberg, Karl

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.53 MB

english, 2011

55

Comment on “Exothermic Rate Restrictions in Long-Range Photoinduced Charge Separations”

Angulo, Gonzalo, Rosspeintner, Arnulf, Vauthey, Eric

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.04 MB

english, 2011

56

Photoexcited Chemical Wave in the Ruthenium-Catalyzed Belousov–Zhabotinsky Reaction

Nakata, Satoshi, Matsushita, Mariko, Sato, Taisuke, Suematsu, Nobuhiko J., Kitahata, Hiroyuki, Amemiya, Takashi, Mori, Yoshihito

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.90 MB

english, 2011

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