Volume 117; Issue 21

Journal of Physical Chemistry A

Volume 117; Issue 21

1

Density Functional Theory Calculations of the Redox Potentials of Actinide(VI)/Actinide(V) Couple in Water

Steele, Helen M., Guillaumont, Dominique, Moisy, Philippe

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 368 KB

english, 2013

2

Spectroscopic and Computational Characterization of the HCO···H 2 O Complex

Cao, Qian, Berski, Slawomir, Räsänen, Markku, Latajka, Zdzislaw, Khriachtchev, Leonid

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 656 KB

english, 2013

3

Annihilation Limit of a Visible-to-UV Photon Upconversion Composition Ascertained from Transient Absorption Kinetics

Deng, Fan, Blumhoff, Jörg, Castellano, Felix N.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 394 KB

english, 2013

4

Simulating Ru L 3 -Edge X-ray Absorption Spectroscopy with Time-Dependent Density Functional Theory: Model Complexes and Electron Localization in Mixed-Valence Metal Dimers

Van Kuiken, Benjamin E., Valiev, Marat, Daifuku, Stephanie L., Bannan, Caitlin, Strader, Matthew L., Cho, Hana, Huse, Nils, Schoenlein, Robert W., Govind, Niranjan, Khalil, Munira

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.42 MB

english, 2013

5

Ab Initio Studies of the Structure and Spectroscopy of CHNMg Stoichiometry Molecules and van der Waals Complexes

Gronowski, Marcin, Kołos, Robert

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.99 MB

english, 2013

6

Electronic Spectra of the Protonated Indole Chromophore in the Gas Phase

Alata, Ivan, Bert, Johan, Broquier, Michel, Dedonder, Claude, Feraud, Géraldine, Grégoire, Gilles, Soorkia, Satchin, Marceca, Ernesto, Jouvet, Christophe

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.09 MB

english, 2013

7

Solvent Effect on the Stokes Shift and on the Nonfluorescent Decay of the Daidzein Molecular System

Orozco-Gonzalez, Yoelvis, Bistafa, Carlos, Canuto, Sylvio

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 3.67 MB

english, 2013

8

Electronic Structure and Chemical Bonding in the OTi–N 2 Complexes: A Systematic ab Initio and DFT Study

Marzouk, Asma, Madebène, Bruno, Alikhani, M. Esmaïl

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.76 MB

english, 2013

9

Toward Understanding the Bonding Character in Complexes of Coinage Metals with Lone-Pair Ligands. CCSD(T) and DFT Computations

Pašteka, Lukáš F., Rajský, Tomáš, Urban, Miroslav

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.18 MB

english, 2013

10

Complete Raman Spectral Assignment of Methanol in the C–H Stretching Region

Yu, Yuanqin, Wang, Yuxi, Lin, Ke, Hu, Naiyin, Zhou, Xiaoguo, Liu, Shilin

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.21 MB

english, 2013

11

Water 16-mers and Hexamers: Assessment of the Three-Body and Electrostatically Embedded Many-Body Approximations of the Correlation Energy or the Nonlocal Energy As Ways to Include Cooperative Effects

Qi, Helena W., Leverentz, Hannah R., Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 3.01 MB

english, 2013

12

Photosensitized Generation of Singlet Oxygen from Re(I) Complexes: A Photophysical Study Using LIOAS and Luminescence Techniques

Ragone, Fabricio, Saavedra, Héctor H. Martinez, Gara, Pedro M. David, Ruiz, Gustavo T., Wolcan, Ezequiel

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.06 MB

english, 2013

13

Quantum Chemistry Investigation of Secondary Reaction Kinetics in Acrylate-Based Copolymers

Cuccato, Danilo, Mavroudakis, Evangelos, Moscatelli, Davide

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 559 KB

english, 2013

14

Excited State Intramolecular Charge Transfer Suppressed Proton Transfer Process in 4-(Diethylamino)-2-hydroxybenzaldehyde

Jana, Sankar, Dalapati, Sasanka, Guchhait, Nikhil

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.82 MB

english, 2013

15

Molecular Modeling of the Green Leaf Volatile Methyl Salicylate on Atmospheric Air/Water Interfaces

Liyana-Arachchi, Thilanga P., Hansel, Amie K., Stevens, Christopher, Ehrenhauser, Franz S., Valsaraj, Kalliat T., Hung, Francisco R.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.13 MB

english, 2013

16

A Clock Reaction Based on Molybdenum Blue

Neuenschwander, Ulrich, Negron, Arnaldo, Jensen, Klavs F.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.20 MB

english, 2013

17

Charge Transfer and Penning Ionization of Dopants in or on Helium Nanodroplets Exposed to EUV Radiation

Buchta, Dominic, Krishnan, Siva R., Brauer, Nils B., Drabbels, Marcel, O’Keeffe, Patrick, Devetta, Michele, Di Fraia, Michele, Callegari, Carlo, Richter, Robert, Coreno, Marcello, Prince, Kevin C., St

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 504 KB

english, 2013

18

How Well Can Parametrized and Parameter-Free Double-Hybrid Approximations Predict Response Properties of Hydrogen-Bonded Systems? Dipole Polarizabilities of Water Nanoclusters as a Working Model

Alipour, Mojtaba

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.13 MB

english, 2013

19

Vibrationally Mediated Photodissociation of CH 3 I [ v 1 = 1] at 277.5 nm: The Vibrationally Adiabatic Process

Hu, Lili, Zhou, Zhimin, Dong, Changwu, Zhang, Lijuan, Du, Yikui, Cheng, Min, Zhu, Qihe

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 631 KB

english, 2013

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