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The Journal of Physical Chemistry A - published by The American Chemical Society -
Publishing research on dynamics; clusters, excited states; kinetics; spectroscopy; atmospheric, environmental and green chemistry; molecular structure; quantum chemistry; and general theory.

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An international journal for the fastest publication of high-quality original work in physical chemistry, chemical physics and biophysical chemistry.

Aktuelle wissenschaftliche Fachartikel der genannten Journale:

Journal of Physical Chemistry A

Journal of Physical Chemistry A, Volume 112 Issue 40 (October 9, 2008) is now available

Quelle: Journal of Physical Chemistry A | 9 Oct 2008 | 6:00 am CEST

Theoretical Study on Structural, Electronic, and Optical Properties of Ambipolar Diphenylamino End-capped Oligofluorenylthiophenes and Fluoroarene-thiophene as Light-emitting Materials

Xue-Qin Ran, Ji-Kang Feng, Yan-Ling Liu, Ai-Min Ren, Lu-Yi Zou, and Chia-Chung Sun
Web Release Date: Sat, 4 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp805553e

Quelle: Journal of Physical Chemistry A | 4 Oct 2008 | 6:00 am CEST

Analysis of Hückel’s [4n + 2] Rule through Electronic Delocalization Measures

Ferran Feixas, Eduard Matito, Miquel Solà, and Jordi Poater
Web Release Date: Sat, 4 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp803745f

Quelle: Journal of Physical Chemistry A | 4 Oct 2008 | 6:00 am CEST

The Simplest Linear-Carbon-Chain Growth by Atomic-Carbon Addition and Ring Opening Reactions

Teruhiko Ogata and Yoshio Tatamitani
Web Release Date: Sat, 4 Oct 2008 00:00:00 EDT (Letter) DOI: 10.1021/jp806725s

Quelle: Journal of Physical Chemistry A | 4 Oct 2008 | 6:00 am CEST

FTIR Identification of the ν4(σu) and ν6(πu) Modes of Linear GeC3Ge Trapped in Solid Ar

Eric Gonzalez, C. M. L. Rittby, and W. R. M. Graham
Web Release Date: Sat, 4 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp806370r

Quelle: Journal of Physical Chemistry A | 4 Oct 2008 | 6:00 am CEST

Explicit Representation of Anisotropic Force Constants for Simulating Intermolecular Vibrations of Multiply Hydrogen-Bonded Systems

Hirohiko Houjou and Ryota Koga
Web Release Date: Sat, 4 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp8057614

Quelle: Journal of Physical Chemistry A | 4 Oct 2008 | 6:00 am CEST

Molecular Structure and Benzene Ring Deformation of Three Cyanobenzenes from Gas-Phase Electron Diffraction and Quantum Chemical Calculations

Anna Rita Campanelli, Aldo Domenicano, Fabio Ramondo, and István Hargittai
Web Release Date: Sat, 4 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp803425h

Quelle: Journal of Physical Chemistry A | 4 Oct 2008 | 6:00 am CEST

Optical Properties of (GaAs)n Clusters (n = 2−16)

G. L. Gutsev, R. H. O’Neal, Jr., B. C. Saha, M. D. Mochena, E. Johnson, and C. W. Bauschlicher, Jr.
Web Release Date: Sat, 4 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp803888k

Quelle: Journal of Physical Chemistry A | 4 Oct 2008 | 6:00 am CEST

Push−Pull vs Captodative Aromaticity

Bagrat A. Shainyan, Anja Fettke, and Erich Kleinpeter
Web Release Date: Sat, 4 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp804999m

Quelle: Journal of Physical Chemistry A | 4 Oct 2008 | 6:00 am CEST

Theoretical Analysis of the Intermolecular Interaction Effects on the Excitation Energy of Organic Pigments: Solid State Quinacridone

Hiroo Fukunaga, Dmitri G. Fedorov, Mahito Chiba, Kazumi Nii, and Kazuo Kitaura
Web Release Date: Sat, 4 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp804943m

Quelle: Journal of Physical Chemistry A | 4 Oct 2008 | 6:00 am CEST

Theoretical Study of the Phototoxicity of Naproxen and the Active Form of Nabumetone

Klefah A. K. Musa and Leif A. Eriksson
Web Release Date: Sat, 4 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp805614y

Quelle: Journal of Physical Chemistry A | 4 Oct 2008 | 6:00 am CEST

Control of Photoinduced Electron Transfer in Zinc Phthalocyanine−Perylenediimide Dyad and Triad by the Magnesium Ion

Shunichi Fukuzumi, Kei Ohkubo, Javier Ortiz, Ana M. Gutiérrez, Fernando Fernández-Lázaro, and Ángela Sastre-Santos
Web Release Date: Sat, 4 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp805464e

Quelle: Journal of Physical Chemistry A | 4 Oct 2008 | 6:00 am CEST

Raman Resonance Effect in Liquid Water

Marcin Pastorczak, Marcin Kozanecki, and Jacek Ulanski
Web Release Date: Sat, 4 Oct 2008 00:00:00 EDT (Letter) DOI: 10.1021/jp805369p

Quelle: Journal of Physical Chemistry A | 4 Oct 2008 | 6:00 am CEST

Density Functional Studies of the Hydrolysis of Aluminum (Chloro)Hydroxide in Water with CPMD and COSMO

Jaakko J. Saukkoriipi and Kari Laasonen
Web Release Date: Sat, 4 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp804176v

Quelle: Journal of Physical Chemistry A | 4 Oct 2008 | 6:00 am CEST

Photophysical Study of New Versatile Multichromophoric Diads and Triads with BODIPY and Polyphenylene Groups

J. Bañuelos, F. López Arbeloa, T. Arbeloa, S. Salleres, F. Amat-Guerri, M. Liras, and I. López Arbeloa
Web Release Date: Sat, 4 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp8051592

Quelle: Journal of Physical Chemistry A | 4 Oct 2008 | 6:00 am CEST

A Density Functional Theory for Symmetric Radical Cations from Bonding to Dissociation

Ester Livshits and Roi Baer
Web Release Date: Sat, 4 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp803606n

Quelle: Journal of Physical Chemistry A | 4 Oct 2008 | 6:00 am CEST

Experimental and Theoretical Study of Triplet Energy Transfer in Rigid Polymer Films

Paul B. Merkel and Joseph P. Dinnocenzo
Web Release Date: Sat, 4 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp802164d

Quelle: Journal of Physical Chemistry A | 4 Oct 2008 | 6:00 am CEST

The Role of Photoinduced Defects in TiO2 and Its Effects on Hydrogen Evolution from Aqueous Methanol solution

Xiaoyi Yang, Christoph Salzmann, Huahong Shi, Hongzhi Wang, Malcolm L. H. Green, and Tiancun Xiao
Web Release Date: Sat, 4 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp804305u

Quelle: Journal of Physical Chemistry A | 4 Oct 2008 | 6:00 am CEST

Comprehensive Study on the Solvation of Mono- and Divalent Metal Cations: Li+, Na+, K+, Be2+, Mg2+ and Ca2+

J. Srinivasa Rao, T. C. Dinadayalane, Jerzy Leszczynski, and G. Narahari Sastry
Web Release Date: Sat, 4 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp8032325

Quelle: Journal of Physical Chemistry A | 4 Oct 2008 | 6:00 am CEST

Investigation of Energy Deposited by Femtosecond Electron Transfer in Collisions Using Hydrated Ion Nanocalorimetry

Anne I. S. Holm, William A. Donald, Preben Hvelplund, Mikkel K. Larsen, Steen Brøndsted Nielsen, and Evan R. Williams
Web Release Date: Sat, 4 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp8019655

Quelle: Journal of Physical Chemistry A | 4 Oct 2008 | 6:00 am CEST

Electronic Spectroscopy and Ultrafast Energy Relaxation Pathways in the Lowest Rydberg States of Trimethylamine

Job D. Cardoza, Fedor M. Rudakov, and Peter M. Weber
Web Release Date: Sat, 4 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp8041236

Quelle: Journal of Physical Chemistry A | 4 Oct 2008 | 6:00 am CEST

Photostability via Sloped Conical Intersections: A Computational Study of the Pyrene Radical Cation

Andrei M. Tokmachev, Martial Boggio-Pasqua, Michael J. Bearpark, and Michael A. Robb
Web Release Date: Fri, 3 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp8044109

Quelle: Journal of Physical Chemistry A | 3 Oct 2008 | 6:00 am CEST

On the Electronic Structure and Chemical Bonding in the Tantalum Trimer Cluster

Bin Wang, Hua-Jin Zhai, Xin Huang, and Lai-Sheng Wang
Web Release Date: Fri, 3 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp806166h

Quelle: Journal of Physical Chemistry A | 3 Oct 2008 | 6:00 am CEST

A Quantum Chemical Study of the Generation of a Potential Prebiotic Compound, Cyanoacetaldehyde, and Related Sulfur Containing Species

Anne Horn, Harald Møllendal, and Jean-Claude Guillemin
Web Release Date: Fri, 3 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp805357w

Quelle: Journal of Physical Chemistry A | 3 Oct 2008 | 6:00 am CEST

Structure, Vibrational Spectra, and Unimolecular Dissociation of Gaseous 1-Fluoro-1-phenethyl Cations

Jos Oomens, Elfi Kraka, Michael K. Nguyen, and Thomas Hellman Morton
Web Release Date: Fri, 3 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp804706z

Quelle: Journal of Physical Chemistry A | 3 Oct 2008 | 6:00 am CEST

Rotationally resolved infrared spectroscopy of a jet-cooled phenyl radical in the gas phase

Erin N. Sharp, Melanie A. Roberts, David J. Nesbitt
(Communication from Phys. Chem. Chem. Phys.)
Erin N. Sharp, Phys. Chem. Chem. Phys., 2008, DOI: 10.1039/b813256a
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Quelle: RSC - Phys. Chem. Chem. Phys. latest articles | 3 Oct 2008 | 12:00 am CEST

Characterization of guanidiniocarbonyl pyrroles in water by pH-dependent UV Raman spectroscopy and component analysis

S. K. Srivastava, S. Niebling, B. Kustner, P. R. Wich, C. Schmuck, S. Schlucker
(Paper from Phys. Chem. Chem. Phys.)
S. K. Srivastava, Phys. Chem. Chem. Phys., 2008, DOI: 10.1039/b810908g
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Quelle: RSC - Phys. Chem. Chem. Phys. latest articles | 3 Oct 2008 | 12:00 am CEST

The effects of self-aggregation on the vibrational circular dichroism and optical rotation measurements of glycidol

Guochun Yang, Yunjie Xu
(Paper from Phys. Chem. Chem. Phys.)
Guochun Yang, Phys. Chem. Chem. Phys., 2008, DOI: 10.1039/b810886b
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Quelle: RSC - Phys. Chem. Chem. Phys. latest articles | 3 Oct 2008 | 12:00 am CEST

Quartz crystal microbalance study of the interfacial nanobubbles

Xue Hua Zhang
(Paper from Phys. Chem. Chem. Phys.)
Xue Hua Zhang, Phys. Chem. Chem. Phys., 2008, DOI: 10.1039/b810587a
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Quelle: RSC - Phys. Chem. Chem. Phys. latest articles | 3 Oct 2008 | 12:00 am CEST

On the self assembly of short chain alkanedithiols

Hicham Hamoudi, Zhiang Guo, Mirko Prato, Celine Dablemont, Wan Quan Zheng, Bernard Bourguignon, Maurizio Canepa, Vladimir A. Esaulov
(Paper from Phys. Chem. Chem. Phys.)
Hicham Hamoudi, Phys. Chem. Chem. Phys., 2008, DOI: 10.1039/b809760g
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Quelle: RSC - Phys. Chem. Chem. Phys. latest articles | 3 Oct 2008 | 12:00 am CEST

Computational Study of Pharmacophores: β-Sultams

Mathew Barwick, Tareq Abu-Izneid, and Igor Novak
Web Release Date: Thu, 2 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp805024y

Quelle: Journal of Physical Chemistry A | 2 Oct 2008 | 6:00 am CEST

Calculating Chemically Accurate Redox Potentials for Engineered Flavoproteins from Classical Molecular Dynamics Free Energy Simulations

Benedict M. Sattelle and Michael J. Sutcliffe
Web Release Date: Thu, 2 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp803859j

Quelle: Journal of Physical Chemistry A | 2 Oct 2008 | 6:00 am CEST

Dissociative Photoionization Mechanism of 1,8-Dihydroxyanthraquinone: An Experimental and Theoretical Study

Yang Pan, Lidong Zhang, Huijun Guo, and Fei Qi
Web Release Date: Thu, 2 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp806171h

Quelle: Journal of Physical Chemistry A | 2 Oct 2008 | 6:00 am CEST

Electronic and Vibrational Relaxation of Porphycene in Solution

Piotr Fita, Czesław Radzewicz, and Jacek Waluk
Web Release Date: Thu, 2 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp8049697

Quelle: Journal of Physical Chemistry A | 2 Oct 2008 | 6:00 am CEST

On the Construction of Diabatic and Adiabatic Potential Energy Surfaces Based on Ab Initio Valence Bond Theory

Lingchun Song and Jiali Gao
Web Release Date: Thu, 2 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp803050e

Quelle: Journal of Physical Chemistry A | 2 Oct 2008 | 6:00 am CEST

An Experimental and Kinetic Modeling Study of the Oxidation of the Four Isomers of Butanol

Jeffrey T. Moss, Andrew M. Berkowitz, Matthew A. Oehlschlaeger, Joffrey Biet, Valérie Warth, Pierre-Alexandre Glaude, and Frédérique Battin-Leclerc
Web Release Date: Thu, 2 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp806464p

Quelle: Journal of Physical Chemistry A | 2 Oct 2008 | 6:00 am CEST

Interactions in Large, Polyaromatic Hydrocarbon Dimers: Application of Density Functional Theory with Dispersion Corrections

Iain D. Mackie and Gino A. DiLabio
Web Release Date: Thu, 2 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp806162t

Quelle: Journal of Physical Chemistry A | 2 Oct 2008 | 6:00 am CEST

Interactions of Mono- and Divalent Metal Ions with Aspartic and Glutamic Acid Investigated with IR Photodissociation Spectroscopy and Theory

Jeremy T. O’Brien, James S. Prell, Jeff D. Steill, Jos Oomens, and Evan R. Williams
Web Release Date: Thu, 2 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp805787e

Quelle: Journal of Physical Chemistry A | 2 Oct 2008 | 6:00 am CEST

Formation and Characterization of Two FeO3 Isomers in Solid Argon

Yu Gong and Mingfei Zhou
Web Release Date: Thu, 2 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp806442y

Quelle: Journal of Physical Chemistry A | 2 Oct 2008 | 6:00 am CEST

Homobenzene: Homoaromaticity and Homoantiaromaticity in Cycloheptatrienes

Zhongfang Chen, Haijun Jiao, Judy I. Wu, Rainer Herges, S. B. Zhang, and Paul von Ragué Schleyer
Web Release Date: Wed, 1 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp802496m

Quelle: Journal of Physical Chemistry A | 1 Oct 2008 | 6:00 am CEST

Geometric and Electronic Structure of the Aqueous Al(H2O)63+ Complex

Michael B. Hay and Satish C. B. Myneni
Web Release Date: Wed, 1 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp802675v

Quelle: Journal of Physical Chemistry A | 1 Oct 2008 | 6:00 am CEST

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

Sergey P. Verevkin, Vladimir N. Emel’yanenko, and Svetlana A. Kozlova
Web Release Date: Wed, 1 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp8024705

Quelle: Journal of Physical Chemistry A | 1 Oct 2008 | 6:00 am CEST

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

Kazuya Shiratori and Katsuyuki Nobusada
Web Release Date: Wed, 1 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp803923f

Quelle: Journal of Physical Chemistry A | 1 Oct 2008 | 6:00 am CEST

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

Angélique Guilloteau, Mai Lan Nguyen, Yuri Bedjanian, and Georges Le Bras
Web Release Date: Wed, 1 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp803043s

Quelle: Journal of Physical Chemistry A | 1 Oct 2008 | 6:00 am CEST

Transition State Barriers in Multidimensional Marcus Theory

Jill Zwickl, Neil Shenvi, J. R. Schmidt, and John C. Tully
Web Release Date: Wed, 1 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp805065g

Quelle: Journal of Physical Chemistry A | 1 Oct 2008 | 6:00 am CEST

High-Resolution Infrared Spectroscopy of trans- and cis-H18ON18O: Equilibrium Structures of the Nitrous Acid Isomers

V. Sironneau, J. Orphal, J. Demaison, and P. Chelin
Web Release Date: Wed, 1 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp806286p

Quelle: Journal of Physical Chemistry A | 1 Oct 2008 | 6:00 am CEST

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

Jr-Wei Ho, Wei-Kan Chen, and Po-Yuan Cheng
Web Release Date: Wed, 1 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp804847y

Quelle: Journal of Physical Chemistry A | 1 Oct 2008 | 6:00 am CEST

Controlling S1/S0 Decay and the Balance between Photochemistry and Photostability in Benzene: A Direct Quantum Dynamics Study

Benjamin Lasorne, Michael J. Bearpark, Michael A. Robb, and Graham A. Worth
Web Release Date: Wed, 1 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp803740a

Quelle: Journal of Physical Chemistry A | 1 Oct 2008 | 6:00 am CEST

Energetics and Mechanisms of C−H Bond Activation by a Doubly Charged Metal Ion: Guided Ion Beam and Theoretical Studies of Ta2+ + CH4

Laura G. Parke, Chris S. Hinton, and P. B. Armentrout
Web Release Date: Wed, 1 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp8052295

Quelle: Journal of Physical Chemistry A | 1 Oct 2008 | 6:00 am CEST

An Oligomer Study on Small Band Gap Polymers

Bram P. Karsten, Lucas Viani, Johannes Gierschner, Jérôme Cornil, and René A. J. Janssen
Web Release Date: Wed, 1 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp805817c

Quelle: Journal of Physical Chemistry A | 1 Oct 2008 | 6:00 am CEST

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

Guy Beauchamp
Web Release Date: Wed, 1 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp8066603

Quelle: Journal of Physical Chemistry A | 1 Oct 2008 | 6:00 am CEST

High-Pressure Effects in Pyrene Crystals: Vibrational Spectroscopy

B. Sun, Z. A. Dreger, and Y. M. Gupta
Web Release Date: Wed, 1 Oct 2008 00:00:00 EDT (Article) DOI: 10.1021/jp806382x

Quelle: Journal of Physical Chemistry A | 1 Oct 2008 | 6:00 am CEST

Thermoresponsive core-shell microgels with silica nanoparticle cores: size, structure, and volume phase transition of the polymer shell

Matthias Karg, Stefan Wellert, Isabel Pastoriza-Santos, Alain Lapp, Luis M. Liz-Marzan, T. Hellweg
(Paper from Phys. Chem. Chem. Phys.)
Matthias Karg, Phys. Chem. Chem. Phys., 2008, DOI: 10.1039/b802676a
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Quelle: RSC - Phys. Chem. Chem. Phys. latest articles | 1 Oct 2008 | 12:00 am CEST

Applications of slow electron velocity map imaging to the study of spectroscopy and dynamics in small aromatic molecules

Chris J. Hammond, Katharine L. Reid
(Paper from Phys. Chem. Chem. Phys.)
Chris J. Hammond, Phys. Chem. Chem. Phys., 2008, DOI: 10.1039/b812254g
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Quelle: RSC - Phys. Chem. Chem. Phys. latest articles | 1 Oct 2008 | 12:00 am CEST

Evaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities

Carlos A. Jimenez-Hoyos, Benjamin G. Janesko, Gustavo E. Scuseria
(Paper from Phys. Chem. Chem. Phys.)
Carlos A. Jimenez-Hoyos, Phys. Chem. Chem. Phys., 2008, DOI: 10.1039/b810877c
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Quelle: RSC - Phys. Chem. Chem. Phys. latest articles | 1 Oct 2008 | 12:00 am CEST

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

Sara Janssens, Alex Borgoo, Christian Van Alsenoy, and Paul Geerlings
Web Release Date: Tue, 30 Sep 2008 00:00:00 EDT (Article) DOI: 10.1021/jp711895t

Quelle: Journal of Physical Chemistry A | 30 Sep 2008 | 6:00 am CEST

Comparison of Nitroaldol Reaction Mechanisms Using Accurate Ab Initio Calculations

Deborah Zorn, Victor S.-Y. Lin, Marek Pruski, and Mark S. Gordon
Web Release Date: Tue, 30 Sep 2008 00:00:00 EDT (Article) DOI: 10.1021/jp805135p

Quelle: Journal of Physical Chemistry A | 30 Sep 2008 | 6:00 am CEST

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

Bikash Baishya, G. N. Manjunatha Reddy, Uday Ramesh Prabhu, T. N. Guru Row, and N. Suryaprakash
Web Release Date: Tue, 30 Sep 2008 00:00:00 EDT (Article) DOI: 10.1021/jp8055174

Quelle: Journal of Physical Chemistry A | 30 Sep 2008 | 6:00 am CEST

Ultrasensitive Absorption Spectroscopy of Optically-Trapped Aerosol Droplets

Kerry J. Knox and Jonathan P. Reid
Web Release Date: Tue, 30 Sep 2008 00:00:00 EDT (Letter) DOI: 10.1021/jp807418g

Quelle: Journal of Physical Chemistry A | 30 Sep 2008 | 6:00 am CEST

Electron Transfer in the P450cam/PDX Complex. The QM/MM e-Pathway

Frank Wallrapp, Diego Masone, and Victor Guallar
Web Release Date: Tue, 30 Sep 2008 00:00:00 EDT (Article) DOI: 10.1021/jp803538u

Quelle: Journal of Physical Chemistry A | 30 Sep 2008 | 6:00 am CEST

Heats of Formation of HCCl3, HCCl2Br, HCClBr2, HCBr3, and Their Fragment Ions Studied by Threshold Photoelectron Photoion Coincidence

Nicholas S. Shuman, Linda Ying Zhao, Michael Boles, Tomas Baer, and Bálint Sztáray
Web Release Date: Tue, 30 Sep 2008 00:00:00 EDT (Article) DOI: 10.1021/jp8056459

Quelle: Journal of Physical Chemistry A | 30 Sep 2008 | 6:00 am CEST

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

Maxim Grechko, Pavlo Maksyutenko, Nikolai F. Zobov, Sergei V. Shirin, Oleg L. Polyansky, Thomas R. Rizzo, and Oleg V. Boyarkin
Web Release Date: Tue, 30 Sep 2008 00:00:00 EDT (Article) DOI: 10.1021/jp805849q

Quelle: Journal of Physical Chemistry A | 30 Sep 2008 | 6:00 am CEST

DFT-UX3LYP Studies on the Coordination Chemistry of Ni2+. Part 1: Six Coordinate [Ni(NH3)n(H2O)6−n]2+ Complexes

Pradeep R. Varadwaj, Ignacy Cukrowski, and Helder M. Marques
Web Release Date: Tue, 30 Sep 2008 00:00:00 EDT (Article) DOI: 10.1021/jp803961s

Quelle: Journal of Physical Chemistry A | 30 Sep 2008 | 6:00 am CEST

Polyfunctional Methodology for Improved DFT Thermochemical Predictions

Anne Marie Shough, Douglas J. Doren, and Dominic M. Di Toro
Web Release Date: Tue, 30 Sep 2008 00:00:00 EDT (Article) DOI: 10.1021/jp804784s

Quelle: Journal of Physical Chemistry A | 30 Sep 2008 | 6:00 am CEST

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

Taichang Zhang, Lidong Zhang, Jing Wang, Tao Yuan, Xin Hong, and Fei Qi
Web Release Date: Tue, 30 Sep 2008 00:00:00 EDT (Article) DOI: 10.1021/jp8036268

Quelle: Journal of Physical Chemistry A | 30 Sep 2008 | 6:00 am CEST

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

Guangjun Wang, Yi Su, and David L. Monts
Web Release Date: Tue, 30 Sep 2008 00:00:00 EDT (Article) DOI: 10.1021/jp802327f

Quelle: Journal of Physical Chemistry A | 30 Sep 2008 | 6:00 am CEST

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

Taichang Zhang, Jing Wang, Tao Yuan, Xin Hong, Lidong Zhang, and Fei Qi
Web Release Date: Tue, 30 Sep 2008 00:00:00 EDT (Article) DOI: 10.1021/jp803622w

Quelle: Journal of Physical Chemistry A | 30 Sep 2008 | 6:00 am CEST

Autocatalysis in the open circuit interaction of alcohol molecules with oxidized Pt surfaces

Bruno C. Batista, Elton Sitta, Markus Eiswirth, Hamilton Varela
(Paper from Phys. Chem. Chem. Phys.)
Bruno C. Batista, Phys. Chem. Chem. Phys., 2008, DOI: 10.1039/b811787j
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Quelle: RSC - Phys. Chem. Chem. Phys. latest articles | 30 Sep 2008 | 12:00 am CEST

Perturbation of the ground-state electronic structure of FMN by the conserved cysteine in phototropin LOV2 domains

Maxime T. A. Alexandre, Rienk van Grondelle, Klaas J. Hellingwerf, Bruno Robert, John T.M. Kennis
(Paper from Phys. Chem. Chem. Phys.)
Maxime T. A. Alexandre, Phys. Chem. Chem. Phys., 2008, DOI: 10.1039/b810040c
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Quelle: RSC - Phys. Chem. Chem. Phys. latest articles | 30 Sep 2008 | 12:00 am CEST

Structural transition of molecular assembly under photo-irradiation: an STM study

Dong Wang, Qing Chen, Li-Jun Wan
(Perspective from Phys. Chem. Chem. Phys.)
Dong Wang, Phys. Chem. Chem. Phys., 2008, DOI: 10.1039/b810304f
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Quelle: RSC - Phys. Chem. Chem. Phys. latest articles | 30 Sep 2008 | 12:00 am CEST

First-principles study of static polarizability, first and second hyperpolarizabilities of small-sized ZnO clusters

Lei Li, Zuowan Zhou, Xin Wang, Wen Huang, Yang He, Mingli Yang
(Paper from Phys. Chem. Chem. Phys.)
Lei Li, Phys. Chem. Chem. Phys., 2008, DOI: 10.1039/b811610e
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Quelle: RSC - Phys. Chem. Chem. Phys. latest articles | 30 Sep 2008 | 12:00 am CEST

Characterization, reactivity and photosensitizing properties of the triplet excited state of [small alpha]-lapachone

Jose Carlos Netto-Ferreira, Virginie Lhiaubet-Vallet, Bauer Oliveira Bernardes, Aurelio Baird Buarque Ferreira, Miguel Angel Miranda
(Paper from Phys. Chem. Chem. Phys.)
Jose Carlos Netto-Ferreira, Phys. Chem. Chem. Phys., 2008, DOI: 10.1039/b810413a
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Quelle: RSC - Phys. Chem. Chem. Phys. latest articles | 30 Sep 2008 | 12:00 am CEST

Malonic acid concentration as a control parameter in the kinetic analysis of the Belousov-Zhabotinsky reaction under batch conditions

Slavica M. Blagojevic, Slobodan R. Anic, Zeljko D. Cupic, Natasa D. Pejic, Ljiljana Z. Kolar-Anic
(Paper from Phys. Chem. Chem. Phys.)
Slavica M. Blagojevic, Phys. Chem. Chem. Phys., 2008, DOI: 10.1039/b804919j
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Quelle: RSC - Phys. Chem. Chem. Phys. latest articles | 30 Sep 2008 | 12:00 am CEST

Quasi-classical trajectory calculations in asymmetrically substituted polyatomic systems of the type A + CX3Y [rightward arrow] products: the H + CH3Cl hydrogen abstraction reaction channel

Cipriano Rangel, Jose C. Corchado, Joaquin Espinosa-Garcia
(Paper from Phys. Chem. Chem. Phys.)
Cipriano Rangel, Phys. Chem. Chem. Phys., 2008, DOI: 10.1039/b809999e
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Quelle: RSC - Phys. Chem. Chem. Phys. latest articles | 30 Sep 2008 | 12:00 am CEST

Efficient symmetry-based homonuclear dipolar recoupling of quadrupolar spins: double-quantum NMR correlations in amorphous solids

Andy Y. H. Lo, Mattias Eden
(Paper from Phys. Chem. Chem. Phys.)
Andy Y. H. Lo, Phys. Chem. Chem. Phys., 2008, DOI: 10.1039/b808295b
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Quelle: RSC - Phys. Chem. Chem. Phys. latest articles | 30 Sep 2008 | 12:00 am CEST

Local density corrected three-body distribution functions for probing local structure reorganization in liquids

Anirban Bhattacharjee, Thomas S. Hofer, Bernd M. Rode
(Paper from Phys. Chem. Chem. Phys.)
Anirban Bhattacharjee, Phys. Chem. Chem. Phys., 2008, DOI: 10.1039/b807305h
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Quelle: RSC - Phys. Chem. Chem. Phys. latest articles | 30 Sep 2008 | 12:00 am CEST

Probe beam deflection studies of nanostructured catalyst materials for fuel cells

G. Garcia, M. M. Bruno, G. A. Planes, J. L. Rodriguez, C. A. Barbero, E. Pastor
(Paper from Phys. Chem. Chem. Phys.)
G. Garcia, Phys. Chem. Chem. Phys., 2008, DOI: 10.1039/b806938g
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Quelle: RSC - Phys. Chem. Chem. Phys. latest articles | 30 Sep 2008 | 12:00 am CEST

Power spectral density analysis and photoconducting behavior in copper(ii) phthalocyanine nanostructured thin films

Santanu Karan, Biswanath Mallik
(Paper from Phys. Chem. Chem. Phys.)
Santanu Karan, Phys. Chem. Chem. Phys., 2008, DOI: 10.1039/b809648a
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Quelle: RSC - Phys. Chem. Chem. Phys. latest articles | 30 Sep 2008 | 12:00 am CEST

Excited-state proton-transfer dynamics of 1-methyl-6-hydroxyquinolinium embedded in a solid matrix of poly(2-hydroxyethyl methacrylate)

Sun-Young Park, Young-Shin Lee, Du-Jeon Jang
(Paper from Phys. Chem. Chem. Phys.)
Sun-Young Park, Phys. Chem. Chem. Phys., 2008, DOI: 10.1039/b811180d
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Quelle: RSC - Phys. Chem. Chem. Phys. latest articles | 30 Sep 2008 | 12:00 am CEST

Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections

Jeng-Da Chai, Martin Head-Gordon
(Paper from Phys. Chem. Chem. Phys.)
Jeng-Da Chai, Phys. Chem. Chem. Phys., 2008, DOI: 10.1039/b810189b
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Quelle: RSC - Phys. Chem. Chem. Phys. latest articles | 29 Sep 2008 | 12:00 am CEST

Structure of lyotropic self-assembled lipid nonlamellar liquid crystals and their nanoparticles in mixtures of phosphatidyl choline and [small alpha]-tocopherol (vitamin E)

Justas Barauskas, Camilla Cervin, Fredrik Tiberg, Markus Johnsson
(Communication from Phys. Chem. Chem. Phys.)
Justas Barauskas, Phys. Chem. Chem. Phys., 2008, DOI: 10.1039/b811251g
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Quelle: RSC - Phys. Chem. Chem. Phys. latest articles | 29 Sep 2008 | 12:00 am CEST

HCO formation in the thermal unimolecular decomposition of glyoxal: rotational and weak collision effects

Gernot Friedrichs, Mark Colberg, Johannes Dammeier, Tobias Bentz, Matthias Olzmann
(Paper from Phys. Chem. Chem. Phys.)
Gernot Friedrichs, Phys. Chem. Chem. Phys., 2008, DOI: 10.1039/b809992h
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Quelle: RSC - Phys. Chem. Chem. Phys. latest articles | 29 Sep 2008 | 12:00 am CEST

On the enhanced electrocatalytic activity of Pd overlayers on carbon-supported gold particles in hydrogen electrooxidation

Pavel S. Ruvinsky, Sergey N. Pronkin, Vladimir I. Zaikovskii, Pierre Bernhardt, Elena R. Savinova
(Paper from Phys. Chem. Chem. Phys.)
Pavel S. Ruvinsky, Phys. Chem. Chem. Phys., 2008, DOI: 10.1039/b803703e
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Quelle: RSC - Phys. Chem. Chem. Phys. latest articles | 29 Sep 2008 | 12:00 am CEST

Molecular Structure and Antioxidant Properties of Delphinidin

Laura Estévez and Ricardo A. Mosquera
Web Release Date: Sat, 27 Sep 2008 00:00:00 EDT (Article) DOI: 10.1021/jp8043237

Quelle: Journal of Physical Chemistry A | 27 Sep 2008 | 6:00 am CEST

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

Jordi Casanovas, Oscar Bertran, Elaine Armelin, Juan Torras, Francesc Estrany, and Carlos Alemán
Web Release Date: Sat, 27 Sep 2008 00:00:00 EDT (Article) DOI: 10.1021/jp805719s

Quelle: Journal of Physical Chemistry A | 27 Sep 2008 | 6:00 am CEST

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

Pieterjan Lenain, Marcos Mandado, Ricardo A. Mosquera, and Patrick Bultinck
Web Release Date: Sat, 27 Sep 2008 00:00:00 EDT (Article) DOI: 10.1021/jp805084n

Quelle: Journal of Physical Chemistry A | 27 Sep 2008 | 6:00 am CEST

Inverse Temperature Dependent Lifetimes of Transient SN2 Ion-Dipole Complexes

J. Mikosch, R. Otto, S. Trippel, C. Eichhorn, M. Weidemüller, and R. Wester
Web Release Date: Sat, 27 Sep 2008 00:00:00 EDT (Article) DOI: 10.1021/jp804655k

Quelle: Journal of Physical Chemistry A | 27 Sep 2008 | 6:00 am CEST

IR and Raman Characterization of the Zincocenes (η5-C5Me5)2Zn2 and (η5-C5Me5)(η1-C5Me5)Zn

Diego del Rio, Irene Resa, Amor Rodriguez, Luis Sánchez, Ralf Köppe, Anthony J. Downs, Christina Y. Tang, and Ernesto Carmona
Web Release Date: Sat, 27 Sep 2008 00:00:00 EDT (Article) DOI: 10.1021/jp805291e

Quelle: Journal of Physical Chemistry A | 27 Sep 2008 | 6:00 am CEST

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

Jin Sun, Jie Liu, WanZhen Liang, and Yi Zhao
Web Release Date: Sat, 27 Sep 2008 00:00:00 EDT (Article) DOI: 10.1021/jp804408a

Quelle: Journal of Physical Chemistry A | 27 Sep 2008 | 6:00 am CEST

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

W. Henry, C. G. Coates, C. Brady, K. L. Ronayne, P. Matousek, M. Towrie, S. W. Botchway, A. W. Parker, J. G. Vos, W. R. Browne, and J. J. McGarvey
Web Release Date: Sat, 27 Sep 2008 00:00:00 EDT (Addition/Correction) DOI: 10.1021/jp804511t

Quelle: Journal of Physical Chemistry A | 27 Sep 2008 | 6:00 am CEST

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

Wei-Long Liu, Zhi-Gang Wang, Zhi-Ren Zheng, Ai-Hua Li, and Wen-Hui Su
Web Release Date: Sat, 27 Sep 2008 00:00:00 EDT (Article) DOI: 10.1021/jp802024v

Quelle: Journal of Physical Chemistry A | 27 Sep 2008 | 6:00 am CEST

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

Rasmus Y. Brogaard, Klaus B. Møller, and Theis I. Sølling
Web Release Date: Sat, 27 Sep 2008 00:00:00 EDT (Article) DOI: 10.1021/jp805273w

Quelle: Journal of Physical Chemistry A | 27 Sep 2008 | 6:00 am CEST

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

Al Mokhtar Lamsabhi, Otilia Mó, Manuel Yáñez, Jean-Yves Salpin, Violette Haldys, Jeanine Tortajada, and Jean-Claude Guillemin
Web Release Date: Sat, 27 Sep 2008 00:00:00 EDT (Article) DOI: 10.1021/jp8051328

Quelle: Journal of Physical Chemistry A | 27 Sep 2008 | 6:00 am CEST