Volume 114; Issue 37

Journal of Physical Chemistry A

Volume 114; Issue 37

1

Tautomerism in Cytosine and Uracil: A Theoretical and Experimental X-ray Absorption and Resonant Auger Study

Feyer, Vitaliy, Plekan, Oksana, Richter, Robert, Coreno, Marcello, de Simone, Monica, Prince, Kevin C., Trofimov, Alexander B., Zaytseva, Irina L., Schirmer, Jochen

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.26 MB

english, 2010

2

Anharmonic RRKM Calculation for the Dissociation of (H 2 O) 2 H + and Its Deuterated Species (D 2 O) 2 D +

Song, Di, Su, Hongmei, Kong, Fan-ao, Lin, Sheng-Hsien

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 830 KB

english, 2010

3

Formation Yields of Glyoxal and Methylglyoxal from the Gas-Phase OH Radical-Initiated Reactions of Toluene, Xylenes, and Trimethylbenzenes as a Function of NO 2 Concentration

Nishino, Noriko, Arey, Janet, Atkinson, Roger

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 321 KB

english, 2010

4

New Homotrinuclear Lanthanide Complexes: Synthesis, Characterization and Spectroscopic Study

Silva, Wagner E., Freire Belian, Mônica, Freire, Ricardo O., de Sá, Gilberto F., Alves Jr., Severino

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.33 MB

english, 2010

5

Absorption Spectra of Riboflavin—A Difficult Case for Computational Chemistry

Wu, Min, Eriksson, Leif A.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.29 MB

english, 2010

6

Cobalt−Porphyrin Catalyzed Electrochemical Reduction of Carbon Dioxide in Water. 2. Mechanism from First Principles

Leung, Kevin, Nielsen, Ida M. B., Sai, Na, Medforth, Craig, Shelnutt, John A.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.43 MB

english, 2010

7

Cobalt−Porphyrin Catalyzed Electrochemical Reduction of Carbon Dioxide in Water. 1. A Density Functional Study of Intermediates

Nielsen, Ida M. B., Leung, Kevin

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 252 KB

english, 2010

8

Chemiluminescence Arising from the Decomposition of Peroxymonocarbonate and Enhanced by CdTe Quantum Dots

Chen, Hui, Lin, Ling, Lin, Zhen, Guo, Guangsheng, Lin, Jin-Ming

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.83 MB

english, 2010

9

Validation of Density Functional Methods for the Calculation of Small Gold Clusters

Shi, Yuan-Kun, Li, Zhen Hua, Fan, Kang-Nian

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 680 KB

english, 2010

10

Quantum Calculation of the Second-Order Hyperpolarizability of Chiral Molecules in the “One-Electron” Model

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 508 KB

english, 2010

11

Atomic Charges Derived from Electrostatic Potentials for Molecular and Periodic Systems

Chen, De-Li, Stern, Abraham C., Space, Brian, Johnson, J. Karl

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 286 KB

english, 2010

12

Modeling the Charge Transfer between Alkali Metals and Polycyclic Aromatic Hydrocarbons Using Electronic Structure Methods

Baker, Thomas A., Head-Gordon, Martin

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.06 MB

english, 2010

13

Quantum Mechanical Reaction Probability of Triplet Ketene at the Multireference Second-Order Perturbation Level of Theory

Ogihara, Yusuke, Yamamoto, Takeshi, Kato, Shigeki

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 915 KB

english, 2010

14

Spectroscopic and Modeling Investigations of the Gas Phase Chemistry and Composition in Microwave Plasma Activated B 2 H 6 /CH 4 /Ar/H 2 Mixtures

Ma, Jie, Richley, James C., Davies, David R. W., Ashfold, Michael N. R., Mankelevich, Yuri A.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.76 MB

english, 2010

15

Tunneling in a Simple Bond Scission: The Surprising Barrier in the H Loss from HCOOH +

Shuman, Nicholas S., Johnson, Melanie, Stevens, William R., Harding, Michael E., Stanton, John F., Baer, Tomas

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 978 KB

english, 2010

16

A Detailed Study of the Electronic Structure of Fe 3 Cluster and Associative Adsorption of N 2 to This Cluster: A Natural Bond Orbital Analysis

Pakiari, A. H., Mousavi, M.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.91 MB

english, 2010

17

Prominent Effect of Alkali Metals in Halogen-Bonded Complex of MCCBr−NCM′ (M and M′ = H, Li, Na, F, NH 2 , and CH 3 )

Cheng, Jianbo, Li, Ran, Li, Qingzhong, Jing, Bo, Liu, Zhenbo, Li, Wenzuo, Gong, Baoan, Sun, Jiazhong

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 184 KB

english, 2010

18

Radicals from the Gas-Phase Pyrolysis of Catechol. 2. Comparison of the Pyrolysis of Catechol and Hydroquinone

Khachatryan, Lavrent, Asatryan, Rubik, McFerrin, Cheri, Adounkpe, Julien, Dellinger, Barry

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.58 MB

english, 2010

19

Charge Transfer via the Dative N−B Bond and Dihydrogen Contacts. Experimental and Theoretical Electron Density Studies of Small Lewis Acid−Base Adducts

Mebs, Stefan, Grabowsky, Simon, Förster, Diana, Kickbusch, Rainer, Hartl, Monika, Daemen, Luke L., Morgenroth, Wolfgang, Luger, Peter, Paulus, Beate, Lentz, Dieter

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.64 MB

english, 2010

20

Structural and Thermodynamic Characteristics of the Exosite Binding Pocket on the Human BACE1: A Molecular Modeling Approach

Gutierrez, Lucas J., Enriz, Ricardo D., Baldoni, Héctor A.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 4.61 MB

english, 2010

21

New Laboratory Intercomparison of the Ozone Absorption Coefficients in the Mid-infrared (10 μm) and Ultraviolet (300−350 nm) Spectral Regions

Gratien, A., Picquet-Varrault, B., Orphal, J., Doussin, J.-F., Flaud, J.-M.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 326 KB

english, 2010

22

BH 4− Self-Diffusion in Liquid LiBH 4

Martelli, Pascal, Remhof, Arndt, Borgschulte, Andreas, Mauron, Philippe, Wallacher, Dirk, Kemner, Ewout, Russina, Margarita, Pendolino, Flavio, Züttel, Andreas

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.21 MB

english, 2010

23

Derivation of Correlation Functions to Predict Bond Properties of Phenyl−CH Bonds Based on Vibrational and 1 H NMR Spectroscopic Quantities

Presselt, Martin, Schnedermann, Christoph, Müller, Michael, Schmitt, Michael, Popp, Jürgen

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.65 MB

english, 2010

24

Superionic Phase Transition in KHSO 4 : A Temperature-Dependent Raman Investigation

Swain, Diptikanta, Bhadram, Venkata Srinu, Pradhan, Gopal K., Bhat, S. Venkataprasad, Narayana, Chandrabhas, Rao, C. N. R.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.08 MB

english, 2010

25

Influence of Confinement on Hydrogen Bond Energy. The Case of the FH···NCH Dimer

Jabłoński, Mirosław, Solà, Miquel

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.19 MB

english, 2010

26

Double Freezing of (NH 4 ) 2 SO 4 /H 2 O Droplets below the Eutectic Point and the Crystallization of (NH 4 ) 2 SO 4 to the Ferroelectric Phase

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 581 KB

english, 2010

27

Two-Dimensional (2+ n ) REMPI of CH 3 Br: Photodissociation Channels via Rydberg States

Kvaran, Ágúst, Wang, Huasheng, Matthíasson, Kristján, Bodi, Andras

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.07 MB

english, 2010

28

Role of the Substituent Effect over the Squarate Oxocarbonic Ring: Spectroscopy, Crystal Structure, and Density Functional Theory Calculations of 1,2-Dianilinosquairane

Silva, Carlos E., Dos Santos, Hélio F., Speziali, Nivaldo L., Diniz, Renata, de Oliveira, Luiz Fernando C.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.50 MB

english, 2010

29

Theoretical Study on the Structure and Cation−Anion Interaction of Amino Acid Cation Based Amino Acid Ionic Liquid [Pro] + [NO 3 ] −

Gao, Haiyan, Zhang, Ying, Wang, Hai-Jun, Liu, Jianhua, Chen, Jianming

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.98 MB

english, 2010

30

The Effect of Multiplicity on the Size of Iron(II) and the Structure of Iron(II) Porphyrins

Walker, Victoria E. J., Castillo, Norberto, Matta, Chérif F., Boyd, Russell J.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.85 MB

english, 2010

31

Mechanism for the Light-Induced O 2 Evolution from H 2 O Promoted by Ru(II) PNN Complex: A DFT Study

Chen, Yue, Fang, Wei-Hai

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.36 MB

english, 2010

32

Infrared Spectra of HC≡C−MH and M-η 2 -(C 2 H 2 ) Produced in Reactions of Laser-Ablated Group 5 Transition-Metal Atoms with Acetylene

Cho, Han-Gook, Andrews, Lester

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.98 MB

english, 2010

33

Theoretical Characterization of the F 2 O 3 Molecule by Coupled-Cluster Methods

Huang, Ming-Ju, Watts, John D.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 200 KB

english, 2010

34

Conformer-Specific Ionization Spectroscopy of Bromocyclohexane: Equatorial versus Axial Conformers

Han, Songhee, Yoo, Hyun Sik, Kim, Sang Kyu

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.30 MB

english, 2010

35

Ion-Pair Dissociation Dynamics of SO 2 in the Photon Energy Range 14.87−15.15 eV

Liu, Kai, Song, Di, Kong, Fan-ao, Li, Juan, Mo, Yuxiang

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.10 MB

english, 2010

36

Cooperatively Enhanced Ionic Hydrogen Bonds in Cl − (CH 3 OH) 1−3 Ar Clusters

Beck, Jordan P., Lisy, James M.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 521 KB

english, 2010

37

Thermoinduced Lipid Oxidation of a Culinary Oil: A Kinetic Study of the Oxidation Products by Magnetic Resonance Spectroscopies

Silvagni, Adriano, Franco, Lorenzo, Bagno, Alessandro, Rastrelli, Federico

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 760 KB

english, 2010

38

Effects of Coupled Homogeneous Chemical Reactions on the Response of Large-Amplitude AC Voltammetry: Extraction of Kinetic and Mechanistic Information by Fourier Transform Analysis of Higher Harmonic Data

Lee, Chong-Yong, Bullock, John P., Kennedy, Gareth F., Bond, Alan M.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.98 MB

english, 2010

39

Studies of Single Aerosol Particles Containing Malonic Acid, Glutaric Acid, and Their Mixtures with Sodium Chloride. II. Liquid-State Vapor Pressures of the Acids

Pope, Francis D., Tong, Hai-Jie, Dennis-Smither, Ben J., Griffiths, Paul T., Clegg, Simon L., Reid, Jonathan P., Cox, R. Anthony

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.32 MB

english, 2010

40

B 80 and Other Medium-Sized Boron Clusters: Core−Shell Structures, Not Hollow Cages

Zhao, Jijun, Wang, Lu, Li, Fengyu, Chen, Zhongfang

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.41 MB

english, 2010

41

Characterization of Mononuclear Oxygen-Centered Radical (O −• ) in Zr 2 O 8− Cluster

Ma, Jia-Bi, Wu, Xiao-Nan, Zhao, Yan-Xia, Ding, Xun-Lei, He, Sheng-Gui

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 858 KB

english, 2010

42

Electron Capture Dynamics of a Water Molecule Connected to a Cyclic Water Trimer: A Direct Ab Initio MD Approach

Tachikawa, Hiroto

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.86 MB

english, 2010

43

Evaluating the Effects of the Nonplanarity of Nucleic Acid Bases on NMR, IR, and Vibrational Circular Dichroism Spectra: A Density Functional Theory Computational Study

Vokáčová, Zuzana, Trantírek, Lukáš, Sychrovský, Vladimír

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 780 KB

english, 2010

44

Renner-Teller Effect, Spin−Orbit Coupling, and Fermi Resonance in BrCN + (X̃ 2 Π): A Combined Experimental and Theoretical Study

Li, Juan, Li, Hua, Mo, Yuxiang

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.66 MB

english, 2010

45

Analysis of the Bromate−Sulfite−Ferrocyanide pH Oscillator Using the Particle Filter: Toward the Automated Modeling of Complex Chemical Systems

Sato, Naoya, Hasegawa, Hiroshi H., Kimura, Rika, Mori, Yoshihito, Okazaki, Noriaki

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.63 MB

english, 2010

46

Thermodynamic Stability of Neutral and Anionic PFOS: A Gas-Phase, n -Octanol, and Water Theoretical Study

Montero-Campillo, M. Merced, Mora-Diez, Nelaine, Lamsabhi, Al Mokhtar

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.72 MB

english, 2010

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