Volume 116; Issue 7

Journal of Physical Chemistry A

Volume 116; Issue 7

1

QTAIM Characteristics of Halogen Bond and Related Interactions

Grabowski, Sławomir J.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.61 MB

english, 2012

2

Accurate Potential Energy Curve for B2. Ab Initio Elucidation of the Experimentally Elusive Ground State Rotation-Vibration Spectrum

Bytautas, Laimutis, Matsunaga, Nikita, Scuseria, Gustavo E., Ruedenberg, Klaus

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.64 MB

english, 2012

3

Molecular and Vibrational Structure of Tetroxo d 0 Metal Complexes in their Excited States. A Study Based on Time-Dependent Density Functional Calculations and Franck–Condon Theory

Jose, Linta, Seth, Michael, Ziegler, Tom

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 4.12 MB

english, 2012

4

VBEFP: A Valence Bond Approach That Incorporates Effective Fragment Potential Method

Ying, Fuming, Chang, Xin, Su, Peifeng, Wu, Wei

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 790 KB

english, 2012

5

Outlook on the Phase Equilibria of the Innovative System of “Protected Glycerol”: 1,4-Dioxaspiro[4.5]decane-2-methanol and Alternative Solvents

Melo, Catarina I., Rodrigues, Ana I., Bogel-Łukasik, Rafał, Bogel-Łukasik, Ewa

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.54 MB

english, 2012

6

Electrical Anharmonicity and Vibronic Couplings Contributions to Optical Nonlinearity of N -Benzyl-2-methyl-4-nitroaniline Crystal Studied by FT-IR, Polarized FT-NIR, Resonance Raman and UV–Vis Spectroscopy

Piela, Katarzyna, Szostak, M. Magdalena

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.01 MB

english, 2012

7

Computational Studies for Reduced Graphene Oxide in Hydrogen-Rich Environment

Abolfath, Ramin M., Cho, Kyeongjae

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 3.13 MB

english, 2012

8

Origins of the Stability of Imidazole–Imidazole, Benzene–Imidazole, and Benzene–Indole Dimers: CCSD(T)/CBS and SAPT Calculations

Karthikeyan, S., Nagase, Shigeru

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.38 MB

english, 2012

9

Unique Stoichiometric Representation for Computational Thermochemistry

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 598 KB

english, 2012

10

Influence of the Environment on the Specificity of the Mg(II) Binding to Uracil

Romancová, Ingrid, Chval, Zdeněk, Předota, Milan

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.47 MB

english, 2012

11

Effects of Charge Location on the Absorptions and Lifetimes of Protonated Tyrosine Peptides in Vacuo

Kelly, Orla, Calvert, Christopher R., Greenwood, Jason B., Zettergren, Henning, Nielsen, Steen Brøndsted, Wyer, Jean A.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 4.27 MB

english, 2012

12

Studies of Impulsive Vibrational Influence on Ultrafast Electronic Excitation Transfer

Biggs, Jason D., Cina, Jeffrey A.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 3.82 MB

english, 2012

13

Electron Localization and Radiation Chemistry of Amides

Shkrob, Ilya A., Marin, Timothy W.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.90 MB

english, 2012

14

Interaction of NO 2 with TiO 2 Surface Under UV Irradiation: Products Study

Bedjanian, Yuri, El Zein, Atallah

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 605 KB

english, 2012

15

Dipole and Coulomb Forces in Electron Capture Dissociation and Electron Transfer Dissociation Mass Spectroscopy

Świerszcz, Iwona, Skurski, Piotr, Simons, Jack

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 388 KB

english, 2012

16

The Overall Reaction Process of Ozone with Methacrolein and Isoprene in the Condensed Phase

Deng, Jian-guo, Chen, Jian-hua, Geng, Chun-mei, Liu, Hong-jie, Wang, Wei, Bai, Zhi-peng, Xu, Yi-Sheng

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 3.07 MB

english, 2012

17

Organic Peracids: A Structural Puzzle for 17 O NMR and Ab Initio Chemical Shift Calculations

Castiglione, Franca, Baggioli, Alberto, Citterio, Attilio, Mele, Andrea, Raos, Guido

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.14 MB

english, 2012

18

A Comparative Ab Initio Study of the Primary Hydration and Proton Dissociation of Various Imide and Sulfonic Acid Ionomers

Clark, Jeffrey K., Paddison, Stephen J., Eikerling, Michael, Dupuis, Michel, Zawodzinski, Thomas A.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 5.00 MB

english, 2012

19

Theoretical Shock Sensitivity Index for Explosives

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 233 KB

english, 2012

20

Jahn–Teller Intersections Induced by Introduction of Bending in Linear Polyatomics: Study with HCNH, a Selected Molecular System

Das, Anita, Mukhopadhyay, Debasis

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.89 MB

english, 2012