Table of Contents

October 26, 2006
Volume 110, Issue 42
Pages 11781-11902

About the Cover: Aqueous nitrate aerosol properties measured using a multi-analysis aerosol reactor system (MAARS) (see page 11785). View the article.

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LETTERS

Lowest-Energy Structures of Water Clusters (H2O)11 and (H2O)13

Satya Bulusu, Soohaeng Yoo, Edo Aprà, Sotiris Xantheas, and Xiao Cheng Zeng
pp 11781–11784
Publication Date (Web): October 04, 2006 (Letter)
DOI: 10.1021/jp0655726

FEATURE ARTICLE

Physicochemical Properties of Nitrate Aerosols:  Implications for the Atmosphere

Elizabeth R. Gibson, Paula K. Hudson, and Vicki H. Grassian
pp 11785–11799
Publication Date (Web): October 04, 2006 (Feature Article)
DOI: 10.1021/jp063821k

ARTICLES
DYNAMICS AND RELAXATION

Solvent Effect on the Deactivation Processes of Benzophenone Ketyl Radicals in the Excited State

Masanori Sakamoto, Xichen Cai, Mamoru Fujitsuka, and Tetsuro Majima
pp 11800–11808
Publication Date (Web): September 29, 2006 (Article)
DOI: 10.1021/jp060129g

SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS

Near Edge X-ray Absorption Fine Structure Spectroscopy of Bacterial Hydroxamate Siderophores in Aqueous Solutions

David C. Edwards and Satish C. B. Myneni
pp 11809–11818
Publication Date (Web): September 29, 2006 (Article)
DOI: 10.1021/jp0611976

Observation of Ultraviolet Rotational Band Contours of the DNA Base Adenine:  Determination of the Transition Moment

Yonghoon Lee, Michael Schmitt, Karl Kleinermanns, and Bongsoo Kim
pp 11819–11823
Publication Date (Web): October 05, 2006 (Article)
DOI: 10.1021/jp063890z

MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY

Energetics of Xylose Decomposition as Determined Using Quantum Mechanics Modeling

Mark R. Nimlos, Xianghong Qian, Mark Davis, Michael E. Himmel, and David K. Johnson
pp 11824–11838
Publication Date (Web): October 04, 2006 (Article)
DOI: 10.1021/jp0626770

Combined CASSCF and MR-CI Study on Photoinduced Dissociation and Isomerization of Acryloyl Chloride

Gang-Long Cui, Qian-Song Li, Feng Zhang, Wei-Hai Fang, and Jian-Guo Yu
pp 11839–11846
Publication Date (Web): October 04, 2006 (Article)
DOI: 10.1021/jp063457p

Intramolecular H-Bonds: DFT and QTAIM Studies on 3-(Aminomethylene)pyran-2,4-dione and Its Derivatives

Sławomir Janusz Grabowski and Magdalena Małecka
pp 11847–11854
Publication Date (Web): September 29, 2006 (Article)
DOI: 10.1021/jp064997p

Interaction of Peroxyformic Acid with Water Molecules:  A First-Principles Study

Anant D. Kulkarni, Dhurba Rai, Libero J. Bartolotti, and Rajeev K. Pathak
pp 11855–11861
Publication Date (Web): October 04, 2006 (Article)
DOI: 10.1021/jp0641536

Origin of Co-Conformational Selectivity in a [3]rotaxane

Xiange Zheng and Karl Sohlberg
pp 11862–11869
Publication Date (Web): October 04, 2006 (Article)
DOI: 10.1021/jp056665a

Theoretical Modeling of the Oxidation of Hydrazine by Iron(II) Phthalocyanine in the Gas Phase. Influence of the Metal Character

Gloria I. Cárdenas-Jirón, Verónica Paredes-García, Diego Venegas-Yazigi, José H. Zagal, Maritza Páez, and Juan Costamagna
pp 11870–11875
Publication Date (Web): October 04, 2006 (Article)
DOI: 10.1021/jp060647r

Insertion of Noble Gas Atoms into Cyanoacetylene:  An ab Initio and Matrix Isolation Study

Leonid Khriachtchev, Antti Lignell, Hanna Tanskanen, Jan Lundell, Harri Kiljunen, and Markku Räsänen
pp 11876–11885
Publication Date (Web): October 04, 2006 (Article)
DOI: 10.1021/jp063731f

Dissociation Energies of the Cu and Ag Monohalides and of Ni Monofluoride

D. L. Hildenbrand and K. H. Lau
pp 11886–11889
Publication Date (Web): October 03, 2006 (Article)
DOI: 10.1021/jp064171n

Accurate Thermochemical Properties for Energetic Materials Applications. I. Heats of Formation of Nitrogen-Containing Heterocycles and Energetic Precursor Molecules from Electronic Structure Theory

Keith E. Gutowski, Robin D. Rogers, and David A. Dixon
pp 11890–11897
Publication Date (Web): October 04, 2006 (Article)
DOI: 10.1021/jp0643698

A DFT Study on Dinuclear Metallocenes RMMR [R= (BCO)5, (BNN)5; M = Be, Mg, Ca, Zn, Cd]

Qian Shu Li and Yu Xu
pp 11898–11902
Publication Date (Web): October 04, 2006 (Article)
DOI: 10.1021/jp065010m
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