Volume 117; Issue 31

Journal of Physical Chemistry A

Volume 117; Issue 31

1

Barrierless Inter and Intramolecular Proton Transfer; A DFT Study of Tautomerism in Microsolvated and Protonated Systems

Tavakol, Hossein

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 732 KB

english, 2013

2

Formation of H 2 O 2 on Au 20 and Au 19 Pd Clusters: Understanding the Structure Effect on the Atomic Level

Beletskaya, Anna V., Pichugina, Daria A., Shestakov, Alexander F., Kuz’menko, Nikolay E.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.54 MB

english, 2013

3

Accurate Prediction of Enthalpies of Formation of Organic Azides by Combining G4 Theory Calculations with an Isodesmic Reaction Scheme

Dorofeeva, Olga V., Ryzhova, Oxana N., Suntsova, Marina A.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.67 MB

english, 2013

4

Structure, Thermochemical Properties, and Growth Sequence of Aluminum-Doped Silicon Clusters Si n Al m ( n = 1–11, m = 1–2) and Their Anions

Tam, Nguyen Minh, Tai, Truong Ba, Ngan, Vu Thi, Nguyen, Minh Tho

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.54 MB

english, 2013

5

Characterizing Complexes with Pnicogen Bonds Involving sp 2 Hybridized Phosphorus Atoms: (H 2 C═PX) 2 with X = F, Cl, OH, CN, NC, CCH, H, CH 3 , and BH 2

Del Bene, Janet E., Alkorta, Ibon, Elguero, José

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.70 MB

english, 2013

6

Multichannel RRKM-TST and Direct-Dynamics CVT Study of the Reaction of Hydrogen Sulfide with Ozone

Mousavipour, S. Hosein, Mortazavi, Maryam, Hematti, Omid

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.49 MB

english, 2013

7

Dehydration of Isobutanol and the Elimination of Water from Fuel Alcohols

Rosado-Reyes, Claudette M., Tsang, Wing, Alecu, Ionut M., Merchant, Shamel S., Green, William H.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.21 MB

english, 2013

8

Quantum Chemical Investigation on Indole: Vibrational Force Field and Theoretical Determination of Its Aqueous p K a Value

Charmet, Andrea Pietropolli, Quartarone, Giuseppe, Ronchin, Lucio, Tortato, Claudio, Vavasori, Andrea

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.26 MB

english, 2013

9

Structure and Properties of Small Aurocarbons: A Selective Study

Ramachandran, C. N., Naumkin, Fedor Y.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.15 MB

english, 2013

10

On the Origins of Large Interaction-Induced First Hyperpolarizabilities in Hydrogen-Bonded π-Electronic Complexes

Góra, Robert W., Błasiak, Bartosz

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.57 MB

english, 2013

11

Application of Time-Dependent Density Functional Theory and Optical Spectroscopy toward the Rational Design of Novel 3,4,5-Triaryl-1-R-1,2-diphospholes

Zvereva, Elena E., Grimme, Stefan, Katsyuba, Sergey A., Burganov, Timur I., Zagidullin, Almaz A., Milyukov, Vasily A., Sinyashin, Oleg G.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 576 KB

english, 2013

12

Hydrogen Bond Donors Accelerate Vibrational Cooling of Hot Purine Derivatives in Heavy Water

Zhang, Yuyuan, Chen, Jinquan, Kohler, Bern

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.92 MB

english, 2013

13

Proton Transfer in Nucleobases is Mediated by Water

Khistyaev, Kirill, Golan, Amir, Bravaya, Ksenia B., Orms, Natalie, Krylov, Anna I., Ahmed, Musahid

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 3.42 MB

english, 2013

14

Hydrogen Abstraction from n -Butyl Formate by H • and HO 2•

Kopp, Wassja A., Langer, Raymond T., Döntgen, Malte, Leonhard, Kai

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 4.08 MB

english, 2013

15

Small Reorganization Energies of Photoinduced Electron Transfer between Spherical Fullerenes

Kawashima, Yuki, Ohkubo, Kei, Fukuzumi, Shunichi

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 983 KB

english, 2013

16

Unimolecular Isomerization of CH 2 FCD 2 Cl via the Interchange of Cl and F Atoms: Assignment of the Threshold Energy to the 1,2-Dyotropic Rearrangement

Tucker, Mary K., Rossabi, Samuel M., McClintock, Corey E., Heard, George L., Setser, D. W., Holmes, Bert E.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 475 KB

english, 2013

17

Infrared Investigations of 4-Hydroxycyanobenzene Single Crystals

Capria, E., Benevoli, L., Perucchi, A., Fraboni, B., Tessarolo, M., Lupi, Stefano, Fraleoni-Morgera, A.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.57 MB

english, 2013

18

Theoretical Study on the Water-Assisted Reaction of NCO with HCHO

Du, Benni, Zhang, Weichao

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.85 MB

english, 2013

19

Symmetry Breaking and Hole Localization in Multiple Core Electron Ionization

Carravetta, V., Ågren, H.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 286 KB

english, 2013

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