Volume 119; Issue 22

Journal of Physical Chemistry A

Volume 119; Issue 22

1

On-the-Fly ab Initio Semiclassical Dynamics of Floppy Molecules: Absorption and Photoelectron Spectra of Ammonia

Wehrle, Marius, Oberli, Solène, Vaníček, Jiří

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 978 KB

english, 2015

2

Molecular Models of Cesium and Rubidium Adsorption on Weathered Micaceous Minerals

Zaunbrecher, Laura K., Cygan, Randall T., Elliott, W. Crawford

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 2.46 MB

english, 2015

3

Expanding Lone Pair···π Interactions to Nonaromatic Systems and Nitrogen Bases: Complexes of C 2 F 3 X (X = F, Cl, Br, I) and TMA- d 9

Geboes, Yannick, Proft, Frank De, Herrebout, Wouter A.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 685 KB

english, 2015

4

Noble-Gas-Inserted Fluoro(sulphido)boron (FNgBS, Ng = Ar, Kr, and Xe): A Theoretical Prediction

Ghosh, Ayan, Dey, Sourav, Manna, Debashree, Ghanty, Tapan K.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 2.18 MB

english, 2015

5

Effect of Sulfuric and Triflic Acids on the Hydration of Vanadium Cations: An ab Initio Study

Sepehr, Fatemeh, Paddison, Stephen J.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 917 KB

english, 2015

6

Designation and Exploration of Halide–Anion Recognition Based on Cooperative Noncovalent Interactions Including Hydrogen Bonds and Anion−π

Liu, Yan-Zhi, Yuan, Kun, Lv, Ling-Ling, Zhu, Yuan-Cheng, Yuan, Zhao

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 861 KB

english, 2015

7

HO + OClO Reaction System: Featuring a Barrierless Entrance Channel with Two Transition States

Yang, Lei, Sonk, Jason A., Barker, John R.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.85 MB

english, 2015

8

Computational Study of Monosubstituted Azo(tetrazolepentazolium)-Based Ionic Dimers

Pimienta, Ian S. O.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 2.29 MB

english, 2015

9

Near-Infrared-to-Visible Photon Upconversion Enabled by Conjugated Porphyrinic Sensitizers under Low-Power Noncoherent Illumination

Olivier, Jean-Hubert, Bai, Yusong, Uh, Hyounsoo, Yoo, Hyejin, Therien, Michael J., Castellano, Felix N.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 930 KB

english, 2015

10

Gas Phase Properties of MX 2 and MX 4 (X = F, Cl) for M = Group 4, Group 14, Cerium, and Thorium

Thanthiriwatte, K. Sahan, Vasiliu, Monica, Battey, Samuel R., Lu, Qing, Peterson, Kirk A., Andrews, Lester, Dixon, David A.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 582 KB

english, 2015

11

Tetramethoxybenzene is a Good Building Block for Molecular Wires: Insights from Photoinduced Electron Transfer

Heinz, Luisa G., Yushchenko, Oleksandr, Neuburger, Markus, Vauthey, Eric, Wenger, Oliver S.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.99 MB

english, 2015

12

Toward Understanding of the Lower Rim Binding Preferences of Calix[4]arene

Murphy, Paul, McKinlay, Russell G., Dalgarno, Scott J., Paterson, Martin J.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 2.36 MB

english, 2015

13

Cation−π and CH−π Interactions in the Coordination and Solvation of Cu + (acetylene) n Complexes

Brathwaite, Antonio D., Ward, Timothy B., Walters, Richard S., Duncan, Michael A.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.27 MB

english, 2015

14

Pristine Graphene-Based Catalysis: Significant Reduction of the Inversion Barriers of Adsorbed and Confined Corannulene, Sumanene, and Dibenzo[ a , g ]corannulene

Denis, Pablo A.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 3.61 MB

english, 2015

15

Visible and Ultraviolet Spectroscopy of Gas Phase Rhodamine 575 Cations

Daly, Steven, Kulesza, Alexander, Knight, Geoffrey, MacAleese, Luke, Antoine, Rodolphe, Dugourd, Philippe

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 891 KB

english, 2015

16

Relativistic Environmental Effects in 29 Si NMR Chemical Shifts of Halosilanes: Light Nucleus, Heavy Environment

Fedorov, Sergey V., Rusakov, Yury Yu., Krivdin, Leonid B.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.45 MB

english, 2015

17

Reactivity of Hydrated Monovalent First Row Transition Metal Ions [M(H 2 O) n ] + , M = Cr, Mn, Fe, Co, Ni, Cu, and Zn, n < 50, Toward Acetonitrile

Herber, Ina, Tang, Wai-Kit, Wong, Ho-Yin, Lam, Tim-Wai, Siu, Chi-Kit, Beyer, Martin K.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 3.61 MB

english, 2015

18

Stabilization of the Simplest Criegee Intermediate from the Reaction between Ozone and Ethylene: A High-Level Quantum Chemical and Kinetic Analysis of Ozonolysis

Nguyen, Thanh Lam, Lee, Hyunwoo, Matthews, Devin A., McCarthy, Michael C., Stanton, John F.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 2.23 MB

english, 2015

19

Ultrafast Intramolecular Electron and Proton Transfer in Bis(imino)isoindole Derivatives

Driscoll, Eric, Sorenson, Shayne, Dawlaty, Jahan M.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.84 MB

english, 2015

20

Direct Measurements of the Optical Cross Sections and Refractive Indices of Individual Volatile and Hygroscopic Aerosol Particles

Mason, B. J., Cotterell, M. I., Preston, T. C., Orr-Ewing, A. J., Reid, J. P.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 6.39 MB

english, 2015

21

Geometric and Electronic Structures for MnS 2–/0 Clusters by Interpreting the Anion Photoelectron Spectrum with Quantum Chemical Calculations

Tran, Van Tan, Tran, Quoc Tri, Hendrickx, Marc F. A.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.81 MB

english, 2015

22

Surface-Hopping Dynamics Simulations of Malachite Green: A Triphenylmethane Dye

Xie, Bin-Bin, Xia, Shu-Hua, Liu, Li-Hong, Cui, Ganglong

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 3.51 MB

english, 2015

23

S···π Chalcogen Bonds between SF 2 or SF 4 and C–C Multiple Bonds

Nziko, Vincent de Paul N., Scheiner, Steve

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.67 MB

english, 2015

24

MP2, CCSD(T), and Density Functional Theory Study of the 2-Butyl Cation: New Insight into the Methyl- and Hydrogen-Bridged Structures

Rasul, Golam, Prakash, G. K. Surya, Olah, George A.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 2.24 MB

english, 2015

25

Detailed Atomistic Investigation of Fe-Doped Rutile Phases

Li, Wenqing, Kuc, Agnieszka, Walther, Christian F. J., Heine, Thomas

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 2.01 MB

english, 2015

26

Theoretical Study on the Dynamics of the Reaction of HNO( 1 A′) with HO 2 ( 2 A″)

Mousavipour, S. Hosein, Asemani, S. Somayeh

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.30 MB

english, 2015

27

Microwave Spectrum of Hexafluoroisopropanol and Torsional Behavior of Molecules with a CF 3 –C–CF 3 Group

Shahi, Abhishek, Arunan, Elangannan

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 3.02 MB

english, 2015

28

Properties of Cationic Pnicogen-Bonded Complexes F 4– n H n P + :N-Base with F–P···N Linear and n = 0–3

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

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 2.75 MB

english, 2015

29

Fast Triplet Formation via Singlet Exciton Fission in a Covalent Perylenediimide-β-apocarotene Dyad Aggregate

Mauck, Catherine M., Brown, Kristen E., Horwitz, Noah E., Wasielewski, Michael R.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.44 MB

english, 2015

30

Distance Dependence of Electron Spin Polarization during Photophysical Quenching of Excited Naphthalene by TEMPO Radical

Rane, Vinayak, Das, Ranjan

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 764 KB

english, 2015

31

Kinetics of the Addition of Olefins to Si-Centered Radicals: The Critical Role of Dispersion Interactions Revealed by Theory and Experiment

Johnson, Erin R., Clarkin, Owen J., Dale, Stephen G., DiLabio, Gino A.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 950 KB

english, 2015

32

Reactivity of Oxygen Deficient Cerium Oxide Clusters with Small Gaseous Molecules

Nagata, Toshiaki, Miyajima, Ken, Hardy, Robert Allan, Metha, Gregory F., Mafuné, Fumitaka

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.17 MB

english, 2015

33

Theoretical and Experimental Studies of the Dechlorination Mechanism of Carbon Tetrachloride on a Vivianite Ferrous Phosphate Surface

Jeon, Keonghee, Lee, Nara, Bae, Sungjun, Goddard, William A., Kim, Hyungjun, Lee, Woojin

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 2.84 MB

english, 2015

34

Effect of Molecular Diffusion on the Spin Dynamics of a Micellized Radical Pair in Low Magnetic Fields Studied by Monte Carlo Simulation

Miura, Tomoaki, Murai, Hisao

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 2.26 MB

english, 2015

35

Theoretical Study of Decomposition of Methanediol in Aqueous Solution

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 3.88 MB

english, 2015

36

Numerical Study on the Partitioning of the Molecular Polarizability into Fluctuating Charge and Induced Atomic Dipole Contributions

Mei, Ye, Simmonett, Andrew C., Pickard, Frank C., DiStasio, Robert A., Brooks, Bernard R., Shao, Yihan

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 3.30 MB

english, 2015

37

Infrared Spectroscopic Investigation of Photoionization-Induced Acidic C–H Bonds in Cyclic Ethers

Xie, Min, Matsuda, Yoshiyuki, Fujii, Asuka

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.27 MB

english, 2015

38

Comment on “Isomer Specific Product Detection in the Reaction of CH with Acrolein”

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 188 KB

english, 2015

39

Correction to “Surface Enhanced Raman Scattering of Amino Acids Assisted by Gold Nanoparticles and Gd 3+ Ions”

López-Neira, Juan Pablo, Galicia-Hernández, José Mario, Reyes-Coronado, Alejandro, Pérez, Elías, Castillo-Rivera, Francisco

Journal:

Journal of Physical Chemistry A

Year:

2015

File:

PDF, 282 KB

2015

40

Multiedge X-ray Absorption Spectroscopy Part II: XANES Analysis of Bridging and Terminal Chlorides in Hexachlorodipalladate(II) Complex

Barton, Rhonda L., Gardenghi, David J., Stolte, Wayne C., Szilagyi, Robert K.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.24 MB

english, 2015

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