Volume 119; Issue 26

Journal of Physical Chemistry A

Volume 119; Issue 26

1

Diiodobodipy-styrylbodipy Dyads: Preparation and Study of the Intersystem Crossing and Fluorescence Resonance Energy Transfer

Wang, Zhijia, Xie, Yun, Xu, Kejing, Zhao, Jianzhang, Glusac, Ksenija D.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 2.54 MB

english, 2015

2

Theoretical Strategy To Design Novel n-Type Copolymers Based on Anthracene Diimide and Pyrido[2,3- g ]quinoline Diimide for Organic Solar Cells

Fu, Zhiyong, Shen, Wei, Tang, Xiaoqin, He, Min, He, Rongxing, Li, Ming

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.87 MB

english, 2015

3

Origin of the Individual Basicity of Corrole NH-Tautomers: A Quantum Chemical Study on Molecular Structure and Dynamics, Kinetics, and Thermodynamics

Beenken, Wichard, Maes, Wouter, Kruk, Mikalai, Martínez, Todd, Presselt, Martin

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.35 MB

english, 2015

4

Reaction Kinetics of Catechol (1,2-Benzenediol) and Guaiacol (2-Methoxyphenol) with Ozone

Zein, Atallah El, Coeur, Cécile, Obeid, Emil, Lauraguais, Amélie, Fagniez, Thomas

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 509 KB

english, 2015

5

Quantitative Analysis of Energy Transfer and Origin of Quenching in Er 3+ /Ho 3+ Codoped Germanosilicate Glasses

Wei, Tao, Tian, Ying, Tian, Cong, Cai, Muzhi, Jing, Xufeng, Li, Bingpeng, Chen, Rong, Zhang, Junjie, Xu, Shiqing

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.73 MB

english, 2015

6

Argon Interaction with Gold Surfaces: Ab Initio -Assisted Determination of Pair Ar–Au Potentials for Molecular Dynamics Simulations

Grenier, Romain, To, Quy-Dong, Lara-Castells, María Pilar de, Léonard, Céline

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.11 MB

english, 2015

7

Molecular Reorganization Energy as a Key Determinant of J-Band Formation in J-Aggregates of Polymethine Dyes

Petrenko, Alexander, Stein, Matthias

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 654 KB

english, 2015

8

Symmetry-Breaking in Cationic Polymethine Dyes: Part 2. Shape of Electronic Absorption Bands Explained by the Thermal Fluctuations of the Solvent Reaction Field

Masunov, Artëm E., Anderson, Dane, Freidzon, Alexandra Ya., Bagaturyants, Alexander A.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.35 MB

english, 2015

9

Highly Selective Relaxation of the OH Stretching Overtones in Isolated HDO Molecules Observed by Infrared Pump–Repump–Probe Spectroscopy

Hutzler, Daniel, Werhahn, Jasper C., Heider, Rupert, Bradler, Maximilian, Kienberger, Reinhard, Riedle, Eberhard, Iglev, Hristo

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 932 KB

english, 2015

10

Adsorption and Desorption of Hydrogen by Gas-Phase Palladium Clusters Revealed by In Situ Thermal Desorption Spectroscopy

Takenouchi, Masato, Kudoh, Satoshi, Miyajima, Ken, Mafuné, Fumitaka

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.19 MB

english, 2015

11

Tuning the Photophysical Properties of Ru(II) Monometallic and Ru(II),Rh(III) Bimetallic Supramolecular Complexes by Selective Ligand Deuteration

Wagner, Alec T., Zhou, Rongwei, Quinn, Kevan S., White, Travis A., Wang, Jing, Brewer, Karen J.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.40 MB

english, 2015

12

Thermal Decomposition of 2(3 H ) and 2(5 H ) Furanones: Theoretical Aspects

Würmel, Judith, Simmie, John M., Losty, Michelle M., McKenna, Cathal D.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.23 MB

english, 2015

13

Binding of Trivalent Arsenic onto the Tetrahedral Au 20 and Au 19 Pt Clusters: Implications in Adsorption and Sensing

Cortés-Arriagada, Diego, Oyarzún, María Paz, Sanhueza, Luis, Toro-Labbé, Alejandro

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 4.85 MB

english, 2015

14

Density Functional Theory Insights into the Role of the Methionine–Tyrosine–Tryptophan Adduct Radical in the KatG Catalase Reaction: O 2 Release from the Oxyheme Intermediate

Kruft, Bonnie I., Magliozzo, Richard S., Jarzęcki, Andrzej A.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 3.07 MB

english, 2015

15

Pseudopotential-Based Correlation Consistent Composite Approach (rp-ccCA) for First- and Second-Row Transition Metal Thermochemistry

Manivasagam, Sivabalan, Laury, Marie L., Wilson, Angela K.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 529 KB

english, 2015

16

Adsorption and Thermal Processing of Glycolaldehyde, Methyl Formate, and Acetic Acid on Graphite at 20 K

Burke, Daren J., Puletti, Fabrizio, Woods, Paul M., Viti, Serena, Slater, Ben, Brown, Wendy A.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.64 MB

english, 2015

17

Detection of Structural Changes upon One-Electron Oxidation and Reduction of Stilbene Derivatives by Time-Resolved Resonance Raman Spectroscopy during Pulse Radiolysis and Theoretical Calculations

Fujitsuka, Mamoru, Cho, Dae Won, Choi, Jungkweon, Tojo, Sachiko, Majima, Tetsuro

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.05 MB

english, 2015

18

Correction to “Polarizable Density Embedding: A New QM/QM/MM-based Computational Strategy”

Olsen, Jógvan Magnus Haugaard, Steinmann, Casper, Ruud, Kenneth, Kongsted, Jacob

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 111 KB

english, 2015