Volume 117; Issue 47

Journal of Physical Chemistry A

Volume 117; Issue 47

1

DNA Damage by the Direct Effect of Ionizing Radiation: Products Produced by Two Sequential One-Electron Oxidations

Close, David M., Nelson, William H., Bernhard, William A.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 448 KB

english, 2013

2

Reactions of Neutral Platinum Clusters with N 2 O and CO

Yamamoto, Hirotaka, Miyajima, Ken, Yasuike, Tomokazu, Mafuné, Fumitaka

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.81 MB

english, 2013

3

Computational Studies of the Electronic Absorption Spectrum of [(2,2′;6′,2″-Terpyridine)–Pt(II)–OH] [7,7,8,8-Tetracyanoquinodimethane] Complex

Rabaâ, Hassan, Taubert, Stefan, Sundholm, Dage

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 481 KB

english, 2013

4

Microscopic Insights into Extraction Mechanism of Copper(II) in Ammoniacal Solutions Studied by X-ray Absorption Spectroscopy and Density Functional Theory Calculation

Hu, Jiugang, Chen, Qiyuan, Hu, Huiping, Jiang, Zheng, Wang, Duo, Wang, Shubin, Li, Yaomin

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.83 MB

english, 2013

5

Classification of the pH-Oscillatory Hydrogen Peroxide–Thiosulfate–Sulfite Reaction

Veber, Tomáš, Schreiberová, Lenka, Schreiber, Igor

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.48 MB

english, 2013

6

Coordination and Hydrolysis of Plutonium Ions in Aqueous Solution Using Car–Parrinello Molecular Dynamics Free Energy Simulations

Odoh, Samuel O., Bylaska, Eric J., de Jong, Wibe A.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.86 MB

english, 2013

7

Theoretical Study of Nascent Solvation in Ni + (Benzene) m , m = 3 and 4, Clusters

Castro, Miguel, Flores, Raul, Duncan, Michael A.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 3.31 MB

english, 2013

8

Correspondence between Gentile Oscillators and N -Annulenes

Shen, Yao, Jin, Bih-Yaw

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 441 KB

english, 2013

9

Adsorption of Carbon Dioxide on Al 12 X Clusters Studied by Density Functional Theory: Effect of Charge and Doping

Zhao, Jian-Ying, Zhang, Yu, Zhao, Feng-Qi, Ju, Xue-Hai

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.26 MB

english, 2013

10

Beryllium-Cyclobutadiene Multidecker Inverse Sandwiches: Electronic Structure and Second-Hyperpolarizability

Hatua, Kaushik, Nandi, Prasanta K.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 3.13 MB

english, 2013

11

Absolute Rate Coefficient of the Gas-Phase Reaction between Hydroxyl Radical (OH) and Hydroxyacetone: Investigating the Effects of Temperature and Pressure

Vu, Ngoc Duy, Khamaganov, Victor, Nguyen, Vinh Son, Carl, Shaun A., Peeters, Jozef

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.01 MB

english, 2013

12

Disorder Influenced Absorption Line Shapes of a Chromophore Coupled to Two-Level Systems

Shenai, Prathamesh M., Chernyak, Vladimir, Zhao, Yang

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.46 MB

english, 2013

13

Collision Efficiency of Water in the Unimolecular Reaction CH 4 (+H 2 O) ⇆ CH 3 + H (+H 2 O): One-Dimensional and Two-Dimensional Solutions of the Low-Pressure-Limit Master Equation

Jasper, Ahren W., Miller, James A., Klippenstein, Stephen J.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.13 MB

english, 2013

14

Cyclic Constraints on Conformational Flexibility in γ-Peptides: Conformation Specific IR and UV Spectroscopy

Walsh, Patrick S., Kusaka, Ryoji, Buchanan, Evan G., James, William H., Fisher, Brian F., Gellman, Samuel H., Zwier, Timothy S.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.04 MB

english, 2013

15

Correction to “Eigenstates of Thiophosgene Near the Dissociation Threshold: Deviations From Ergodicity”

Keshavamurthy, Srihari

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 110 KB

english, 2013

16

Strategy for Enhancing Second-Order Nonlinear Optical Properties of the Pt(II) Dithienylethene Complexes: Substituent Effect, π-Conjugated Influence, and Photoisomerization Switch

Zhang, Meng-Ying, Wang, Cun-Huan, Wang, Wen-Yong, Ma, Na-Na, Sun, Shi-Ling, Qiu, Yong-Qing

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.28 MB

english, 2013

17

HCl Accommodation, Dissociation, and Propensity for the Surface of Water

Wick, Collin D.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.81 MB

english, 2013

18

Optical Characterization of Chemistry in Shocked Nitromethane with Time-Dependent Density Functional Theory

Pellouchoud, Lenson A., Reed, Evan J.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.99 MB

english, 2013

19

Performance of M06, M06-2X, and M06-HF Density Functionals for Conformationally Flexible Anionic Clusters: M06 Functionals Perform Better than B3LYP for a Model System with Dispersion and Ionic Hydrogen-Bonding Interactions

Walker, Martin, Harvey, Andrew J. A., Sen, Ananya, Dessent, Caroline E. H.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.01 MB

english, 2013

20

Theoretical Study of Gas Hydrate Decomposition Kinetics: Model Predictions

Windmeier, Christoph, Oellrich, Lothar R.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 963 KB

english, 2013

21

Unusual H-Type Aggregation of Coumarin-481 Dye in Polar Organic Solvents

Verma, Poonam, Pal, Haridas

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.71 MB

english, 2013

22

On the Nature of Interactions of Radicals with Polar Molecules

Tentscher, Peter R., Arey, J. Samuel

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.08 MB

english, 2013

23

Nanostructures and Electronic Properties of a High-Efficiency Electron-Donating Polymer

Bhatta, Ram S., Perry, David S., Tsige, Mesfin

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.60 MB

english, 2013

24

Redox Potentials and Protonation of the A-Cluster from Acetyl-CoA Synthase. A Density Functional Theory Study

Chmielowska, Aleksandra, Lodowski, Piotr, Jaworska, Maria

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.22 MB

english, 2013

25

IR and UV Spectroscopy of Vapor-Phase Jet-Cooled Ionic Liquid [emim] + [Tf 2 N] − : Ion Pair Structure and Photodissociation Dynamics

Cooper, Russell, Zolot, Alexander M., Boatz, Jerry A., Sporleder, David P., Stearns, Jaime A.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.42 MB

english, 2013

26

Intermolecular Interaction in the NH 3 –H 2 and H 2 O–H 2 Complexes by Molecular Beam Scattering Experiments: The Role of Charge Transfer

Pirani, Fernando, Cappelletti, David, Belpassi, Leonardo, Tarantelli, Francesco

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.07 MB

english, 2013

27

Isomers and Electronic States of Ni 2 O 2 H 2 and Evaluation of the Effect of Charge on the Electronic Properties and Reactivity of Ni 2 O 2

Hübner, Olaf, Himmel, Hans-Jörg

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 323 KB

english, 2013

28

Ultrafast Conformational Dynamics of Electron Transfer in ExBox 4+ ⊂Perylene

Young, Ryan M., Dyar, Scott M., Barnes, Jonathan C., Juríček, Michal, Stoddart, J. Fraser, Co, Dick T., Wasielewski, Michael R.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.37 MB

english, 2013

29

How Do Nucleophiles Accelerate the Reactions of Dialkylstannylene Acetals? The Effects of Adding Fluoride to Dialkoxydi- n -butylstannanes

Whittleton, Sarah R., Boyd, Russell J., Grindley, T. Bruce

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.68 MB

english, 2013

30

Intrinsic Optical Activity and Conformational Flexibility: The Role of Size-Dependent Ring Morphology in Model Cycloketones

Lahiri, Priyanka, Wiberg, Kenneth B., Vaccaro, Patrick H.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.09 MB

english, 2013

31

Mapping the Kinetic and Thermodynamic Landscape of Formaldehyde Oligomerization under Neutral Conditions

Kua, Jeremy, Avila, Joseph E., Lee, Christopher G., Smith, William D.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.19 MB

english, 2013

32

First Analysis of the 1– v″ Progression of the Ångström (B 1 Σ + –A 1 Π) Band System in the Rare 13 C 17 O Isotopologue

Hakalla, Rafał, Zachwieja, Mirosław, Szajna, Wojciech

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.99 MB

english, 2013

33

Reactive Pathways in the Chlorobenzene–Ammonia Dimer Cation Radical: New Insights from Experiment and Theory

Reid, Scott A., Nyambo, Silver, Kalume, Aimable, Uhler, Brandon, Karshenas, Cyrus, Muzangwa, Lloyd

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.04 MB

english, 2013

34

Photochemical Ring-Opening in 2,3-Diphenyl Aziridines. Transient-Spectral and Kinetic Behavior of Azomethine Ylides and Related Photointermediates

Cyr, Douglas, Shrestha, Sweta, Das, Paritosh

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.01 MB

english, 2013

35

Theoretical Study of Topographical Features around the Conical Intersections of 9-(2-Cyclopenten-1-ylidene)-9 H -fluorene

Amatatsu, Yoshiaki

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.01 MB

english, 2013

36

Reappraisal of Nuclear Quadrupole Moments of Atomic Halogens via Relativistic Coupled Cluster Linear Response Theory for the Ionization Process

Chaudhuri, Rajat K., Chattopadhyay, Sudip, Mahapatra, Uttam Sinha

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 392 KB

english, 2013

37

Radical Product Yields from the Ozonolysis of Short Chain Alkenes under Atmospheric Boundary Layer Conditions

Alam, Mohammed S., Rickard, Andrew R., Camredon, Marie, Wyche, Kevin P., Carr, Timo, Hornsby, Karen E., Monks, Paul S., Bloss, William J.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.08 MB

english, 2013

38

Quantum Dynamics Study of Vibrational Excitation Effects and Energy Requirement on Reactivity for the O + CD 4 /CHD 3 → OD/OH + CD 3 Reactions

Yan, Wei, Meng, Fanbin, Wang, Dunyou

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.53 MB

english, 2013

39

OH-Initiated Heterogeneous Oxidation of Cholestane: A Model System for Understanding the Photochemical Aging of Cyclic Alkane Aerosols

Zhang, Haofei, Ruehl, Christopher R., Chan, Arthur W. H., Nah, Theodora, Worton, David R., Isaacman, Gabriel, Goldstein, Allen H., Wilson, Kevin R.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.18 MB

english, 2013

40

Study of the Structural and the Spectral Characteristics of [C 3 N 3 (NH 2 ) 3 ] n ( n = 1–4) Clusters

Li, Zhenzhang, Chen, Guanglei, Xu, Yuehua, Wang, Xianju, Wang, Zhoufei

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 3.43 MB

english, 2013

41

Measurement of Ionic Resonances in Alkyl Phenyl Ketone Cations via Infrared Strong Field Mass Spectrometry

Bohinski, Timothy, Moore Tibbetts, Katharine, Tarazkar, Maryam, Romanov, Dmitri, Matsika, Spiridoula, Levis, Robert

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.64 MB

english, 2013

42

Synchrotron Photoionization Mass Spectrometry Measurements of Product Formation in Low-Temperature n -Butane Oxidation: Toward a Fundamental Understanding of Autoignition Chemistry and n -C 4 H 9 + O 2 / s -C 4 H 9 + O 2 Reactions

Eskola, Arkke J., Welz, Oliver, Savee, John D., Osborn, David L., Taatjes, Craig A.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 4.10 MB

english, 2013

43

Transition Metal Complexes Coupled to Vacancies in Oxides: Origin of Different Properties of Cr 3+ in MgO Bounded to a ⟨100⟩ or ⟨110⟩ Mg 2+ Vacancy

Aramburu, J. A., García-Fernández, P., Barriuso, M. T., Moreno, M.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 830 KB

english, 2013

44

From 2-Hydroxypyridine to 4(3 H )-Pyrimidinone: Computational Study on the Control of the Tautomeric Equilibrium

Galvão, Tiago L. P., Rocha, Inês M., Ribeiro da Silva, Maria D. M. C., Ribeiro da Silva, Manuel A. V.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 795 KB

english, 2013

45

Triply Resonant Sum Frequency Spectroscopy: Combining Advantages of Resonance Raman and 2D-IR

Boyle, Erin S., Neff-Mallon, Nathan A., Wright, John C.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 782 KB

english, 2013

46

Photocatalyzed Conversion of CO 2 to CH 4 : An Excited-State Acid–Base Mechanism

Look, Edward G., Gafney, Harry D.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.17 MB

english, 2013

47

Solvent versus Temperature Control over the Infrared Band Shape and Position in Fe(CO) 3 (η 4 -Ligand) Complexes

Giordano, Andrea N., Lear, Benjamin J.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.25 MB

english, 2013

48

Structural and Dynamic Properties of a Hydrogen Bond from the Study of the CH 3 Cl–HCl Complex and Isotopic Species

Goubet, Manuel, Asselin, Pierre, Soulard, Pascale, Madebène, Bruno

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.40 MB

english, 2013