Volume 112; Issue 42

Journal of Physical Chemistry A

Volume 112; Issue 42

1

Real-Time Propagation of the Reduced One-Electron Density Matrix in Atom-Centered Orbitals: Application to Multielectron Dynamics of Carbon Clusters C n in the Strong Laser Pulses

Sun, Jin, Liu, Jie, Liang, WanZhen, Zhao, Yi

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 669 KB

english, 2008

2

Parametric Investigation of Laser-Induced Fluorescence of Solid-State Uranyl Compounds

Wang, Guangjun, Su, Yi, Monts, David L.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 602 KB

english, 2008

3

Boiling Points of Halogenated Ethanes: An Explanatory Model Implicating Weak Intermolecular Hydrogen−Halogen Bonding

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 112 KB

english, 2008

4

Interplay between Hydrogen-Bond Formation and Multicenter π-Electron Delocalization: Intramolecular Hydrogen Bonds

Lenain, Pieterjan, Mandado, Marcos, Mosquera, Ricardo A., Bultinck, Patrick

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 157 KB

english, 2008

5

Ultrasensitive Absorption Spectroscopy of Optically-Trapped Aerosol Droplets

Knox, Kerry J., Reid, Jonathan P.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 559 KB

english, 2008

6

Desorption of Polycyclic Aromatic Hydrocarbons from Soot Surface: Pyrene and Fluoranthene

Guilloteau, Angélique, Nguyen, Mai Lan, Bedjanian, Yuri, Le Bras, Georges

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 153 KB

english, 2008

7

Comparison of Nitroaldol Reaction Mechanisms Using Accurate Ab Initio Calculations

Zorn, Deborah, Lin, Victor S.-Y., Pruski, Marek, Gordon, Mark S.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 775 KB

english, 2008

8

Hydrogen-Bonding Interactions in 2-Thiophen-3-ylmalonic Acid

Casanovas, Jordi, Bertran, Oscar, Armelin, Elaine, Torras, Juan, Estrany, Francesc, Alemán, Carlos

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.15 MB

english, 2008

9

Information Theoretical Study of Chirality: Enantiomers with One and Two Asymmetric Centra

Janssens, Sara, Borgoo, Alex, Alsenoy, Christian Van, Geerlings, Paul

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 920 KB

english, 2008

10

DFT-UX3LYP Studies on the Coordination Chemistry of Ni 2+ . Part 1: Six Coordinate [Ni(NH 3 ) n (H 2 O) 6− n ] 2+ Complexes

Varadwaj, Pradeep R., Cukrowski, Ignacy, Marques, Helder M.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 270 KB

english, 2008

11

Inverse Temperature Dependent Lifetimes of Transient S N 2 Ion-Dipole Complexes

Mikosch, J., Otto, R., Trippel, S., Eichhorn, C., Weidemüller, M., Wester, R.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 367 KB

english, 2008

12

Organic Carbonates: Experiment and ab Initio Calculations for Prediction of Thermochemical Properties

Verevkin, Sergey P., Emel’yanenko, Vladimir N., Kozlova, Svetlana A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 99 KB

english, 2008

13

Molecular Structure and Antioxidant Properties of Delphinidin

Estévez, Laura, Mosquera, Ricardo A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 237 KB

english, 2008

14

Geometric and Electronic Structure of the Aqueous Al(H 2 O) 63+ Complex

Hay, Michael B., Myneni, Satish C. B.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.04 MB

english, 2008

15

Simplifying the Complex 1 H NMR Spectra of Fluorine-Substituted Benzamides by Spin System Filtering and Spin-State Selection: Multiple-Quantum−Single-Quantum Correlation

Baishya, Bikash, Reddy, G. N. Manjunatha, Prabhu, Uday Ramesh, Row, T. N. Guru, Suryaprakash, N.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 151 KB

english, 2008

16

IR and Raman Characterization of the Zincocenes (η 5 -C 5 Me 5 ) 2 Zn 2 and (η 5 -C 5 Me 5 )(η 1 -C 5 Me 5 )Zn

del Rio, Diego, Resa, Irene, Rodriguez, Amor, Sánchez, Luis, Köppe, Ralf, Downs, Anthony J., Tang, Christina Y., Carmona, Ernesto

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 498 KB

english, 2008

17

Density Functional Theory Analysis of Molybdenum Isotope Fractionation

Weeks, Colin L., Anbar, Ariel D., Wasylenki, Laura E., Spiro, Thomas G.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 37 KB

english, 2008

18

Charge-Dependent Cavity Radii for an Accurate Dielectric Continuum Model of Solvation with Emphasis on Ions: Aqueous Solutes with Oxo, Hydroxo, Amino, Methyl, Chloro, Bromo, and Fluoro Functionalities

Ginovska, Bojana, Camaioni, Donald M., Dupuis, Michel, Schwerdtfeger, Christine A., Gil, Quinn

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 293 KB

english, 2008

19

Energetics and Mechanisms of C−H Bond Activation by a Doubly Charged Metal Ion: Guided Ion Beam and Theoretical Studies of Ta 2+ + CH 4

Parke, Laura G., Hinton, Chris S., Armentrout, P. B.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 697 KB

english, 2008

20

High-Resolution Infrared Spectroscopy of trans- and cis- H 18 ON 18 O: Equilibrium Structures of the Nitrous Acid Isomers

Sironneau, V., Orphal, J., Demaison, J., Chelin, P.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 862 KB

english, 2008

21

Ni + Reactions with Aminoacrylonitrile, A Species of Potential Astrochemical Relevance

Lamsabhi, Al Mokhtar, Mó, Otilia, Yáñez, Manuel, Salpin, Jean-Yves, Haldys, Violette, Tortajada, Jeanine, Guillemin, Jean-Claude

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.19 MB

english, 2008

22

The Early Picosecond Photophysics of Ru(II) Polypyridyl Complexes: A Tale of Two Timescales

Henry, W., Coates, C. G., Brady, C., Ronayne, K. L., Matousek, P., Towrie, M., Botchway, S. W., Parker, A. W., Vos, J. G., Browne, W. R., McGarvey, J. J.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 37 KB

english, 2008

23

Homobenzene: Homoaromaticity and Homoantiaromaticity in Cycloheptatrienes

Chen, Zhongfang, Jiao, Haijun, Wu, Judy I., Herges, Rainer, Zhang, S. B., Schleyer, Paul von Ragué

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 968 KB

english, 2008

24

Effect of β-Ring Rotation on the Structures and Vibrational Spectra of β-Carotene: Density Functional Theory Analysis

Liu, Wei-Long, Wang, Zhi-Gang, Zheng, Zhi-Ren, Li, Ai-Hua, Su, Wen-Hui

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.07 MB

english, 2008

25

Collisionally Assisted Spectroscopy of Water from 27 000 to 34 000 cm −1

Grechko, Maxim, Maksyutenko, Pavlo, Zobov, Nikolai F., Shirin, Sergei V., Polyansky, Oleg L., Rizzo, Thomas R., Boyarkin, Oleg V.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 405 KB

english, 2008

26

Polyfunctional Methodology for Improved DFT Thermochemical Predictions

Shough, Anne Marie, Doren, Douglas J., Di Toro, Dominic M.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.11 MB

english, 2008

27

Pyrolysis of Methyl tert -Butyl Ether (MTBE). 1. Experimental Study with Molecular-Beam Mass Spectrometry and Tunable Synchrotron VUV Photoionization

Zhang, Taichang, Wang, Jing, Yuan, Tao, Hong, Xin, Zhang, Lidong, Qi, Fei

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 2.03 MB

english, 2008

28

Unraveling Complex Three-Body Photodissociation Dynamics of Dimethyl Sulfoxide: A Femtosecond Time-Resolved Spectroscopic Study

Ho, Jr-Wei, Chen, Wei-Kan, Cheng, Po-Yuan

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 3.50 MB

english, 2008

29

Heats of Formation of HCCl 3 , HCCl 2 Br, HCClBr 2 , HCBr 3 , and Their Fragment Ions Studied by Threshold Photoelectron Photoion Coincidence

Shuman, Nicholas S., Zhao, Linda Ying, Boles, Michael, Baer, Tomas, Sztáray, Bálint

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 550 KB

english, 2008

30

Pyrolysis of Methyl tert -Butyl Ether (MTBE). 2. Theoretical Study of Decomposition Pathways

Zhang, Taichang, Zhang, Lidong, Wang, Jing, Yuan, Tao, Hong, Xin, Qi, Fei

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.04 MB

english, 2008

31

Wave Packet Simulation of Nonadiabatic Dynamics in Highly Excited 1,3-Dibromopropane

Brogaard, Rasmus Y., Møller, Klaus B., Sølling, Theis I.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 926 KB

english, 2008

32

Development of a Finite-Temperature Density Functional Approach to Electrochemical Reactions

Shiratori, Kazuya, Nobusada, Katsuyuki

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 136 KB

english, 2008

33

Transition State Barriers in Multidimensional Marcus Theory

Zwickl, Jill, Shenvi, Neil, Schmidt, J. R., Tully, John C.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 503 KB

english, 2008

34

High-Pressure Effects in Pyrene Crystals: Vibrational Spectroscopy

Sun, B., Dreger, Z. A., Gupta, Y. M.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 381 KB

english, 2008

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