Volume 117; Issue 12

Journal of Physical Chemistry A

Volume 117; Issue 12

1

O( 1 D) Kinetic Study of Key Ozone Depleting Substances and Greenhouse Gases

Baasandorj, Munkhbayar, Fleming, Eric L., Jackman, Charles H., Burkholder, James B.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 8.40 MB

english, 2013

2

Intrinsic Relative Scales of Electrophilicity and Nucleophilicity

Chamorro, Eduardo, Duque-Noreña, Mario, Notario, Rafael, Pérez, Patricia

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.20 MB

english, 2013

3

Luminescence and Luminescence Quenching in Gd 3 (Ga,Al) 5 O 12 Scintillators Doped with Ce 3+

Ogiegło, Joanna M., Katelnikovas, Arturas, Zych, Aleksander, Jüstel, Thomas, Meijerink, Andries, Ronda, Cees R.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.06 MB

english, 2013

4

QM/MM Excited State Molecular Dynamics and Fluorescence Spectroscopy of BODIPY

Briggs, Edward A., Besley, Nicholas A., Robinson, David

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 986 KB

english, 2013

5

Effects of the Aromatic Substitution Pattern in Cation−π Sandwich Complexes

Wireduaah, Selina, Parker, Trent M., Lewis, Michael

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 427 KB

english, 2013

6

Quantum Chemistry Aspects of the Solvent Effects on 3,4-Dimethyl-2,5-dihydrothiophen-1,1-dioxide Pyrolysis Reaction

Izadyar, Mohammad, Gholizadeh, Mostafa, Khavani, Mohammad, Housaindokht, Mohammad Reza

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.35 MB

english, 2013

7

Is the Use of Diffuse Functions Essential for the Properly Description of Noncovalent Interactions Involving Anions?

Bauzá, Antonio, Quiñonero, David, Deyà, Pere M., Frontera, Antonio

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 879 KB

english, 2013

8

Electronic Deactivation of Guanosine in Extended Hydrogen-Bonded Self-Assemblies

Röttger, Katharina, Schwalb, Nina K., Temps, Friedrich

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.40 MB

english, 2013

9

On the Mechanism of Dihydrogen Activation by Frustrated Lewis Pairs. Insights from the Analysis of Domain Averaged Fermi Holes and Generalized Population Analysis

Ponec, Robert, Beran, Pavel

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.31 MB

english, 2013

10

Cellulose Microfibril Twist, Mechanics, and Implication for Cellulose Biosynthesis

Zhao, Zhen, Shklyaev, Oleg E., Nili, Abdolmajid, Mohamed, Mohamed Naseer Ali, Kubicki, James D., Crespi, Vincent H., Zhong, Linghao

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 598 KB

english, 2013

11

Performance of Density Functional Methods. Some Difficult Cases for Small Systems Containing Cu, Ag, or Au

Sierraalta, Anibal, Añez, Rafael, Alejos, Paola

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 663 KB

english, 2013

12

Spiropyran to Merocyanine Conversion: Explicit versus Implicit Solvent Modeling

Eilmes, Andrzej

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.64 MB

english, 2013

13

Theoretical Study of the Decomposition of Formamide in the Presence of Water Molecules

Nguyen, Vinh Son, Orlando, Thomas M., Leszczynski, Jerzy, Nguyen, Minh Tho

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 857 KB

english, 2013

14

Surface Behavior of Malonic Acid Adsorption at the Air/Water Interface

Blower, Patrick G., Shamay, Eric, Kringle, Loni, Ota, Stephanie T., Richmond, Geraldine L.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.32 MB

english, 2013

15

Why Does Water Accelerate Organic Reactions under Heterogeneous Condition?

Manna, Arpan, Kumar, Anil

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 715 KB

english, 2013

16

Rate Constants for the Reactions of OH Radicals with 1,2,4,5-Tetramethylbenzene, Pentamethylbenzene, 2,4,5-Trimethylbenzaldehyde, 2,4,5-Trimethylphenol, and 3-Methyl-3-hexene-2,5-dione and Products of OH + 1,2,4,5-Tetramethylbenzene

Aschmann, Sara M., Arey, Janet, Atkinson, Roger

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 768 KB

english, 2013

17

Benchmarking for Perturbative Triple-Excitations in EE-EOM-CC Methods

Watson, Thomas J., Lotrich, Victor F., Szalay, Peter G., Perera, Ajith, Bartlett, Rodney J.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 914 KB

english, 2013

18

On the Generation of the Hydrated Electron during the Sonolysis of Aqueous Solutions

Dharmarathne, Leena, Ashokkumar, Muthupandian, Grieser, Franz

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.15 MB

english, 2013

19

Geometric Transition and Electronic Properties of Titanium-Doped Aluminum Clusters: Al n Ti ( n = 2–24)

Hua, Yawen, Liu, Yiliang, Jiang, Gang, Du, Jiguang, Chen, Jun

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.71 MB

english, 2013

20

Electronic Transitions of Protonated and Deprotonated Amino Acids in Aqueous Solution in the Region 145–300 nm Studied by Attenuated Total Reflection Far-Ultraviolet Spectroscopy

Goto, Takeyoshi, Ikehata, Akifumi, Morisawa, Yusuke, Ozaki, Yukihiro

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.07 MB

english, 2013

21

IR Spectroscopy of b 4 Fragment Ions of Protonated Pentapeptides in the X–H (X = C, N, O) Region

Durand, Sylvère, Rossa, Maximiliano, Hernandez, Oscar, Paizs, Béla, Maître, Philippe

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.36 MB

english, 2013

22

Photodissociation Dynamics of Enolic 1,2-Cyclohexanedione at 266, 248, and 193 nm: Mechanism and Nascent State Product Distribution of OH

Kawade, Monali, Saha, Ankur, Upadhyaya, Hari P., Kumar, Awadhesh, Naik, Prakash D.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.95 MB

english, 2013

23

TDDFT Studies on the Determination of the Absolute Configurations and Chiroptical Properties of Strandberg-Type Polyoxometalates

Sang, Yuan-Mei, Yan, Li-Kai, Ma, Na-Na, Wang, Jian-Ping, Su, Zhong-Min

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.88 MB

english, 2013

24

Spectroscopic Identification of Isomeric Jet-Cooled Benzyl-Type Radicals Generated from 4-Fluoro- o -xylene

Yoon, Young Wook, Lee, Sang Kuk

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 678 KB

english, 2013

25

Why Bindschedler’s Green Is Redder Than Michler’s Hydrol Blue

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.85 MB

english, 2013

26

Computational Study of Chain Transfer to Monomer Reactions in High-Temperature Polymerization of Alkyl Acrylates

Moghadam, Nazanin, Liu, Shi, Srinivasan, Sriraj, Grady, Michael C., Soroush, Masoud, Rappe, Andrew M.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.97 MB

english, 2013

27

Electronically Excited States of Protonated Aromatic Hydrocarbons: Phenanthrene and Pyrene

Saed, Behnaz, Omidyan, Reza

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.76 MB

english, 2013