Volume 118; Issue 11

Journal of Physical Chemistry A

Volume 118; Issue 11

1

Density Functional Theory Based Study on Cis–Trans Isomerism of the Amide Bond in Homodimers of β 2,3 - and β 3 -Substituted Homoproline

Suresh Kumar, N. V., Singh, Harjinder

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 4.68 MB

english, 2014

2

Fast Nonradiative Decay in o -Aminophenol

Capello, Marcela C., Broquier, Michel, Ishiuchi, Shun-Ichi, Sohn, Woon Y., Fujii, Masaaki, Dedonder-Lardeux, Claude, Jouvet, Christophe, Pino, Gustavo A.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.72 MB

english, 2014

3

Understanding the Bonding Nature of Uranyl Ion and Functionalized Graphene: A Theoretical Study

Wu, Qun-Yan, Lan, Jian-Hui, Wang, Cong-Zhi, Xiao, Cheng-Liang, Zhao, Yu-Liang, Wei, Yue-Zhou, Chai, Zhi-Fang, Shi, Wei-Qun

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.90 MB

english, 2014

4

Carboxylic Group and Its Tetrazolyl Isostere in One Molecule. Matrix Isolation FTIR and DFT Studies on Thermal Decomposition and Photochemistry of (Tetrazol-5-yl)acetic Acid

Pagacz-Kostrzewa, M., Krupa, J., Wierzejewska, M.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.35 MB

english, 2014

5

Direct Kinetic Measurements of Reactions between the Simplest Criegee Intermediate CH 2 OO and Alkenes

Buras, Zachary J., Elsamra, Rehab M. I., Jalan, Amrit, Middaugh, Joshua E., Green, William H.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.02 MB

english, 2014

6

Conformational Preferences of N,N -Dimethylsuccinamate as a Function of Alkali and Alkaline Earth Metal Salts: Experimental Studies in DMSO and Water As Determined by 1 H NMR Spectroscopy

Lai, Holden W. H., Liu, Albert Tianxiang, Emenike, Bright U., Carroll, William R., Roberts, John D.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.22 MB

english, 2014

7

Quantum-Chemical Insight into Structure–Reactivity Relationship in 4,5,6,7-Tetrahalogeno-1 H -benzimidazoles: A Combined X-ray, DSC, DFT/QTAIM, Hirshfeld Surface-Based, and Molecular Docking Approach

Latosińska, Jolanta Natalia, Latosińska, Magdalena, Maurin, Jan Krzysztof, Orzeszko, Andrzej, Kazimierczuk, Zygmunt

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.06 MB

english, 2014

8

Deviations from Plane-Wave Mie Scattering and Precise Retrieval of Refractive Index for a Single Spherical Particle in an Optical Cavity

Mason, Bernard J., Walker, Jim S., Reid, Jonathan P., Orr-Ewing, Andrew J.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.26 MB

english, 2014

9

Kinetics of CH 4 and CO 2 Hydrate Dissociation and Gas Bubble Evolution via MD Simulation

Uddin, M., Coombe, D.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 4.00 MB

english, 2014

10

Quantum Rate Coefficients and Kinetic Isotope Effect for the Reaction Cl + CH 4 → HCl + CH 3 from Ring Polymer Molecular Dynamics

Li, Yongle, Suleimanov, Yury V., Green, William H., Guo, Hua

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.56 MB

english, 2014

11

Properties of ThF x from Infrared Spectra in Solid Argon and Neon with Supporting Electronic Structure and Thermochemical Calculations

Thanthiriwatte, K. Sahan, Wang, Xuefeng, Andrews, Lester, Dixon, David A., Metzger, Jens, Vent-Schmidt, Thomas, Riedel, Sebastian

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.28 MB

english, 2014

12

Vibrational Spectroscopy of Small Hydrated CuOH + Clusters

Marsh, Brett M., Zhou, Jia, Garand, Etienne

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.04 MB

english, 2014

13

Optimal Composition of Atomic Orbital Basis Sets for Recovering Static Correlation Energies

Wallace, Andrew J., Crittenden, Deborah L.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 789 KB

english, 2014

14

Dissociation of Gas-Phase Bimetallic Clusters as a Probe of Charge Densities: The Effective Charge of Uranyl

Lucena, Ana F., Carretas, José M., Marçalo, Joaquim, Michelini, Maria del Carmen, Rutkowski, Philip X., Gibson, John K.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.98 MB

english, 2014

15

Activation of Methane by FeO + : Determining Reaction Pathways through Temperature-Dependent Kinetics and Statistical Modeling

Ard, Shaun G., Melko, Joshua J., Ushakov, Vladimir G., Johnson, Ryan, Fournier, Joseph A., Shuman, Nicholas S., Guo, Hua, Troe, Jürgen, Viggiano, Albert A.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.32 MB

english, 2014

16

Rate Coefficients of the Cl + CH 3 C(O)OCH 3 → HCl + CH 3 C(O)OCH 2 Reaction at Different Temperatures Calculated by Transition-State Theory with ab Initio and Density Functional Theory Reaction Paths

Chow, Ronald, Ng, Maggie, Mok, Daniel K. W., Lee, Edmond P. F., Dyke, John M.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 711 KB

english, 2014

17

Parity-Dependent Rotational Energy Transfer in CN(A 2 Π, ν = 4, j F 1 ε) + N 2 , O 2 , and CO 2 Collisions

McGurk, Stephen J., Halpern, Joshua B., McKendrick, Kenneth G., Costen, Matthew L.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.32 MB

english, 2014