Volume 114; Issue 12

Journal of Physical Chemistry A

Volume 114; Issue 12

1

Theoretical Study of Polymerization Mechanism of p-Xylylene Based Polymers

Smalara, Krzysztof, Giełdoń, Artur, Bobrowski, Maciej, Rybicki, Jarosław, Czaplewski, Cezary

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 202 KB

english, 2010

2

Cation-Dependent Fluorescent Properties of Naphthalimide Derivatives with N-Benzocrown Ether Fragment

Panchenko, Pavel A., Fedorov, Yuri V., Perevalov, Valeri P., Jonusauskas, Gediminas, Fedorova, Olga A.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 886 KB

english, 2010

3

Theoretical Study of the Lactic Acid−Water System: Importance of Two- and Three-Body Interactions

Smaga, Artur, Sadlej, Joanna

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 278 KB

english, 2010

4

Thermodynamic Properties of the XO 2 , X 2 O, XYO, X 2 O 2 , and XYO 2 (X, Y = Cl, Br, and I) Isomers

Grant, Daniel J., Garner, Edward B., Matus, Myrna H., Nguyen, Minh Tho, Peterson, Kirk A., Francisco, Joseph S., Dixon, David A.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 375 KB

english, 2010

5

Structures and Heats of Formation of Simple Alkali Metal Compounds: Hydrides, Chlorides, Fluorides, Hydroxides, and Oxides for Li, Na, and K

Vasiliu, Monica, Li, Shenggang, Peterson, Kirk A., Feller, David, Gole, James L., Dixon, David A.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 139 KB

english, 2010

6

Microwave Spectrum, r 0 Structure, Dipole Moment, Barrier to Internal Rotation, and Ab Initio Calculations for Fluoromethylsilane

Durig, James R., Panikar, Savitha S., Groner, Peter, Nanaie, Hossein, Bürger, Hans, Moritz, Peter

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 122 KB

english, 2010

7

Charge Transport Simulations in Conjugated Dendrimers

Köse, Muhammet E., Long, Hai, Kim, Kwiseon, Graf, Peter, Ginley, David

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.32 MB

english, 2010

8

Quantum Chemical Modeling of the Cardiolipin Headgroup

Dahlberg, Martin, Marini, Alberto, Mennucci, Benedetta, Maliniak, Arnold

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.09 MB

english, 2010

9

Effects of Progressive Halogen Substitution on the Photoluminescence Properties of an Erbium−Porphyrin Complex

Pizzoferrato, Roberto, Francini, Roberto, Pietrantoni, Serena, Paolesse, Roberto, Mandoj, Federica, Monguzzi, Angelo, Meinardi, Francesco

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.13 MB

english, 2010

10

Experimental and Theoretical Studies of the Homogeneous, Unimolecular Gas-Phase Elimination Kinetics of Trimethyl Orthovalerate and Trimethyl Orthochloroacetate

Marquez, Edgar, Domínguez, Rosa M., Mora, José R., Córdova, Tania, Chuchani, Gabriel

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.20 MB

english, 2010

11

Picosecond Dynamics of the Prototropic Reactions of 7-Hydroxyflavylium Photoacids Anchored at an Anionic Micellar Surface

Freitas, Adilson A., Quina, Frank H., Fernandes, Ana C., Maçanita, António A. L.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 948 KB

english, 2010

12

TD-DFT Study of the Excited-State Potential Energy Surfaces of 2-(2′-Hydroxyphenyl)benzimidazole and its Amino Derivatives

Tsai, Hui-Hsu Gavin, Sun, Hui-Lun Sara, Tan, Chun-Jui

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 6.61 MB

english, 2010

13

Magnetic Properties of Transition-Metal-Doped Tubular Gold Clusters: M@Au 24 (M = V, Cr, Mn, Fe, Co, and Ni)

Yang, Aping, Fa, Wei, Dong, Jinming

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.42 MB

english, 2010

14

Solid/Liquid Phase Diagram of the Ammonium Sulfate/Malonic Acid/Water System

Beyer, Keith D., Schroeder, Jason, Palet, Benjamin

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.44 MB

english, 2010

15

Density Functional Investigations on the Charge Distribution, Vibrational Spectra, and NMR Chemical Shifts in Cucurbit[ n ]uril ( n = 5−12) Hosts

Gobre, Vivekanand V., Pinjari, Rahul V., Gejji, Shridhar P.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.28 MB

english, 2010

16

Photochemical Ring-Opening of Cyclohexadiene: Quantum Wavepacket Dynamics on a Global Ab Initio Potential Energy Surface

Schönborn, J. B., Sielk, J., Hartke, B.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.37 MB

english, 2010

17

Matrix-Isolation and ab Initio Study of HNgCCF and HCCNgF Molecules (Ng = Ar, Kr, and Xe)

Khriachtchev, Leonid, Domanskaya, Alexandra, Lundell, Jan, Akimov, Alexander, Räsänen, Markku, Misochko, Eugenii

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 174 KB

english, 2010

18

Vibrational Autodetachment−Intramolecular Vibrational Relaxation Translated into Electronic Motion

Adams, C. L., Schneider, H., Weber, J. M.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.59 MB

english, 2010

19

Experimental and Theoretical Gas-Phase Acidities, Bond Dissociation Energies, and Heats of Formation of HClO x , x = 1−4

Meyer, Matthew M., Kass, Steven R.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 108 KB

english, 2010

20

Mixed Quantum-Classical Reaction Path Dynamics of HCl Elimination from Chloroethane

Bladow, Landon L., Stopera, Christopher J., Thweatt, W. David, Page, Michael

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 249 KB

english, 2010

21

Density Functional Theory Based Studies on the Nature of Raman and Resonance Raman Scattering of Nerve Agent Bound to Gold and Oxide-Supported Gold Clusters: A Plausible Way of Detection

Majumdar, D., Roszak, Szczepan, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.44 MB

english, 2010

22

Reversal of the Relative Stability of the Isomeric Radicals HSO and HOS upon Hydration and Their Reactions with Ozone

Steudel, Ralf, Steudel, Yana

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.49 MB

english, 2010

23

Ag L 3 -Edge X-ray Absorption Near-Edge Structure of 4d 10 (Ag + ) Compounds: Origin of the Edge Peak and Its Chemical Relevance

Miyamoto, Takeshi, Niimi, Hironobu, Kitajima, Yoshinori, Naito, Toshio, Asakura, Kiyotaka

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 337 KB

english, 2010

24

Analytical Potential Energy Surface and Kinetics of the NH 3 + H → NH 2 + H 2 Hydrogen Abstraction and the Ammonia Inversion Reactions

Espinosa-Garcia, J., Corchado, J. C.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 578 KB

english, 2010

25

Kinetics and Mechanism of Chlorine-Atom-Initiated Oxidation of Allyl Alcohol, 3-Buten-2-ol, and 2-Methyl-3-buten-2-ol

Takahashi, Kenshi, Xing, Jia-Hua, Hurley, Michael D., Wallington, Timothy J.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 382 KB

english, 2010

26

Persistent Spectral Hole-Burning in the R 1 Line of Cr 3+ -Doped NaMg[Al(oxalate) 3 ]·9(H 2 O/D 2 O) Induced by Resonant Energy Transfer

Milos, Mia, Hauser, Andreas

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 633 KB

english, 2010

27

Nuclear Field Shift Effect in Isotope Fractionation of Mercury during Abiotic Reduction in the Absence of Light

Zheng, Wang, Hintelmann, Holger

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 521 KB

english, 2010

28

Electron Transfer in the Supramolecular Donor−Acceptor Dyad of Zinc Hemiporphycene

Fujitsuka, Mamoru, Shimakoshi, Hisashi, Tojo, Sachiko, Cheng, Lingli, Maeda, Daisuke, Hisaeda, Yoshio, Majima, Tetsuro

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.92 MB

english, 2010

29

The Utilization of Physisorption Analyzer for Studying the Hygroscopic Properties of Atmospheric Relevant Particles

Ma, Qingxin, Liu, Yongchun, He, Hong

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 261 KB

english, 2010

30

Excited State Processes of 2-Butylamino-6-methyl-4-nitropyridine N -oxide in Nonpolar Solvents. A Transient Absorption Spectroscopy Study

Klerk, Joost de, van Stokkum, Ivo H. M., Szemik-Hojniak, Anna, Deperasińska, Irena, Gooijer, Cees, Zhang, Hong, Buma, Wybren-Jan, Ariese, Freek

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 554 KB

english, 2010

31

Isotope Fractionation of Mercury during Its Photochemical Reduction by Low-Molecular-Weight Organic Compounds

Zheng, Wang, Hintelmann, Holger

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 266 KB

english, 2010

32

Geometries and Bond Energies of the He−MX, Ne−MX, and Ar−MX (M = Cu, Ag, Au; X = F, Cl) Complexes

Evans, Corey J., Wright, Timothy G., Gardner, Adrian M.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.35 MB

english, 2010

33

Quantum Chemical Characterization of Low-Lying Excited States of an Aryl Peroxycarbonate: Mechanistic Implications for Photodissociation †

Olsen, Seth, Schwarzer, Dirk, Troe, Jürgen, Smith, Sean C.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.59 MB

english, 2010

34

QM/MM MD Simulations of Iodide Ion (I − ) in Aqueous Solution: A Delicate Balance between Ion−Water and Water−Water H-Bond Interactions

Tongraar, Anan, Hannongbua, Supot, Rode, Bernd Michael

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 493 KB

english, 2010

35

Diphenylhexatrienes as Photoprotective Agents for Ultrasensitive Fluorescence Detection

Pfiffi, Daniela, Bier, Brigitte A., Marian, Christel M., Schaper, Klaus, Seidel, Claus A. M.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.48 MB

english, 2010

36

Water-Assisted Dehalogenation of Thionyl Chloride in the Presence of Water Molecules

Yeung, Chi Shun, Ng, Ping Leung, Guan, Xiangguo, Phillips, David Lee

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.55 MB

english, 2010

37

Unimolecular Reactions of CH 2 BrCH 2 Br, CH 2 BrCH 2 Cl, and CH 2 BrCD 2 Cl: Identification of the Cl−Br Interchange Reaction

Friederich, Laura, Duncan, Juliana R., Heard, George L., Setser, D. W., Holmes, Bert E.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.25 MB

english, 2010

38

Ab Initio/GIAO-CCSD(T) Study of the Trimethyl- and Dimethylsilicenium Ions: Structures, 29 Si, 13 C, and 1 H NMR Chemical Shifts, and IR Spectra

Rasul, Golam, Chen, Jonathan L., Prakash, G. K. Surya, Olah, George A.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.96 MB

english, 2010

39

Terahertz Spectroscopic Investigation of S -(+)-Ketamine Hydrochloride and Vibrational Assignment by Density Functional Theory

Hakey, Patrick M., Allis, Damian G., Hudson, Matthew R., Ouellette, Wayne, Korter, Timothy M.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.93 MB

english, 2010

40

Onset of Carbon−Carbon Bonding in Ta 5 C y ( y = 0−6) Clusters: A Threshold Photoionization and Density Functional Theory Study

Dryza, Viktoras, Alvino, Jason F., Metha, Gregory F.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.57 MB

english, 2010

41

Microwave Catalysis Revisited: An Analytical Solution

Bren, Matevž, Janežič, Dušanka, Bren, Urban

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 186 KB

english, 2010

42

Quantum Mechanical Modeling for the GeX 2 /GeHX + GeH 4 Reactions (X = H, F, Cl, and Br)

Bundhun, Ashwini, Blowers, Paul, Ramasami, Ponnadurai, Schaefer III, Henry F.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.32 MB

english, 2010

43

Ions and Hydrogen Bonding in a Hydrophobic Environment: CCl 4

Bisson, Patrick, Xiao, Han, Kuo, Margaret, Kamelamela, Noe, Shultz, Mary Jane

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 865 KB

english, 2010

44

Vibrational Förster Transfer in Ice Ih

Timmer, R. L. A., Bakker, H. J.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.05 MB

english, 2010

45

Hydrates of trans - and gauche -Difluoroacetic Acids: A High-Resolution Microwave Spectroscopic Study

Ouyang, Bin, Howard, Brian J.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 490 KB

english, 2010

46

Reaction-Path Dynamics Calculations of the Cl + NH 3 Hydrogen Abstraction Reaction: The Role of the Intermediate Complexes

Monge-Palacios, M., Espinosa-Garcia, J.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1007 KB

english, 2010

47

Catalysis in the Oil Droplet/Water Interface for Aromatic Claisen Rearrangement

Zheng, Yiying, Zhang, Jingping

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.05 MB

english, 2010

48

On the Assessment of Some New Meta-Hybrid and Generalized Gradient Approximation Functionals for Calculations of Anharmonic Vibrational Frequency Shifts in Hydrogen-Bonded Dimers

Kocevski, Vančo, Pejov, Ljupčo

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 846 KB

english, 2010

49

Substituent Effects on Dynamics at Conical Intersections: Cyclopentadienes

Schalk, Oliver, Boguslavskiy, Andrey E., Stolow, Albert

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.69 MB

english, 2010

50

Atmospheric Implications for Formation of Clusters of Ammonium and 1−10 Water Molecules

Morrell, Thomas E., Shields, George C.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 993 KB

english, 2010

51

Carbohydrate-Aromatic Interactions: The Role of Curvature on XH···π Interactions

Kumar, R. Mahesh, Elango, M., Subramanian, V.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 5.22 MB

english, 2010

52

Quantum Chemical Study of Conformational Fingerprints in the Photoelectron Spectra and (e, 2e) Electron Momentum Distributions of n -Hexane

Morini, F., Knippenberg, S., Deleuze, M. S., Hajgató, B.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.97 MB

english, 2010

53

Photoinduced Structural Conversions of Transition Metal Chalcogenide Materials

Teo, M. Y. C., Kulinich, S. A., Plaksin, O. A., Zhu, A. L.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.55 MB

english, 2010

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