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Spectroscopy and Dynamics of Medium-Sized Molecules and Clusters: Theory, Experiment, and Applications

New Approach for Investigating Reaction Dynamics and Rates with Ab Initio Calculations

Kelly L. Fleming, Pratyush Tiwary, and Jim Pfaendtner*

Stability and Anharmonic N–H Stretching Frequencies of 1-Methylthymine Dimers: Hydrogen Bonding versus π-Stacking

Milena Petković*, Miroslav Ristić, and Mihajlo Etinski

Wavelength Dependence of UV Photoemission from Solvated Electrons in Bulk Water, Methanol, and Ethanol

Yo-ichi Yamamoto, Shutaro Karashima, Shunsuke Adachi, and Toshinori Suzuki*

    Articles ASAP (As Soon As Publishable)

    ASAP articles are edited and published online ahead of issue. See all ASAP articles.

    Quantum Dynamics in Phase Space using Projected von Neumann Bases

    Shai Machnes, Elie Assémat, Henrik R. Larsson, and David J. Tannor
    Publication Date (Web): March 15, 2016 (Article)
    DOI: 10.1021/acs.jpca.5b12370
    Figure

    Thermodynamics and Kinetics for the Free Radical Oxygen Protein Oxidation Pathway in a Model for β-Structured Peptides

    Mandy C. Green, Laura J. Dubnicka, Alex C. Davis, Heather A. Rypkema, Joseph S. Francisco, and Lyudmila V. Slipchenko
    Publication Date (Web): April 7, 2016 (Article)
    DOI: 10.1021/acs.jpca.5b12549
    Figure

    Modeling the Emission Spectra of Organic Molecules: A Competition between Franck–Condon and Nuclear Ensemble Methods

    Leonardo Evaristo de Sousa, Luiz Antonio Ribeiro Junior, Antonio Luciano de Almeida Fonseca, and Demétrio Antonio da Silva Filho
    Publication Date (Web): April 7, 2016 (Article)
    DOI: 10.1021/acs.jpca.6b02141
    Figure

    Impact of the Electron–Phonon Interactions on the Polaron Dynamics in Graphene Nanoribbons

    Ana Virgínia Passos Abreu, Jonathan Fernando Teixeira, Antonio Luciano de Almeida Fonseca, Ricardo Gargano, Geraldo Magel e Silva, and Luiz Antonio Ribeiro Junior
    Publication Date (Web): April 6, 2016 (Article)
    DOI: 10.1021/acs.jpca.5b12482
    Figure

    An Experimental and Theoretical Investigation of the C(1D) + N2 → C(3P) + N2 Quenching Reaction at Low Temperature

    Kevin M. Hickson, Jean-Christophe Loison, François Lique, and Jacek Kłos
    Publication Date (Web): April 5, 2016 (Article)
    DOI: 10.1021/acs.jpca.6b00480
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    Just Accepted Manuscripts

    Just Accepted manuscripts are peer-reviewed and accepted for publication. They are posted online prior to technical editing, formatting for publication and author proofing. See all Just Accepted Manuscripts.

    Variation in pH of Model Secondary Organic Aerosol during Liquid-Liquid Phase Separation

    Magda A. Dallemagne, Xiau Ya Huang, and Nathan C. Eddingsaas
    Publication Date (Web): April 15, 2016 (Article)
    DOI: 10.1021/acs.jpca.6b00275
    Figure

    Photoactivity of Molecule-TiO2 Clusters with Time-Dependent Density-Functional Theory

    Eleonora Luppi, Ines Urdaneta, and Monica Calatayud
    Publication Date (Web): April 15, 2016 (Article)
    DOI: 10.1021/acs.jpca.6b00477
    Figure

    The Origin of Bond Selectivity and Excited State Reactivity in Retinal Analogs

    Igor Schapiro
    Publication Date (Web): April 15, 2016 (Article)
    DOI: 10.1021/acs.jpca.6b00701
    Figure

    Spectral and Kinetic Study of 3-Methyl-Quinoxalin-2-Ones Photo-Reduced by Amino Acids; N-Phenylglycine Radical Chain Reactions and N-Acetyl-Tryptophan Decarboxylation

    Julio Ramón De la Fuente, Alvaro Cañete, Natalia Carathanassis, Luan Bernazar, Claudio Saitz, and Dafne Díaz-Hernández
    Publication Date (Web): April 15, 2016 (Article)
    DOI: 10.1021/acs.jpca.6b01141
    Figure

    Photochemistry of the 1,4-Diphenyl-1,3-Butadienes in Ethanol. Trapping Conical Intersections

    Jack Saltiel and Christopher E. Redwood
    Publication Date (Web): April 15, 2016 (Article)
    DOI: 10.1021/acs.jpca.6b02330
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    Current Issue

    The latest published issue of The Journal of Physical Chemistry A. See all articles.

    Pyrolysis of the Simplest Carbohydrate, Glycolaldehyde (CHO−CH2OH), and Glyoxal in a Heated Microreactor

    Jessica P. Porterfield, Joshua H. Baraban, Tyler P. Troy, Musahid Ahmed, Michael C. McCarthy, Kathleen M. Morgan, John W. Daily, Thanh Lam Nguyen, John F. Stanton, and G. Barney Ellison
    Publication Date (Web): March 16, 2016 (Article)
    DOI: 10.1021/acs.jpca.6b00652
    Figure

    Pressure-Dependent Criegee Intermediate Stabilization from Alkene Ozonolysis

    Jani P. Hakala and Neil M. Donahue
    Publication Date (Web): March 28, 2016 (Article)
    DOI: 10.1021/acs.jpca.6b01538
    Figure

    Effective Strategy for Conformer-Selective Detection of Short-Lived Excited State Species: Application to the IR Spectroscopy of the N1H Keto Tautomer of Guanine

    Hiroya Asami, Munefumi Tokugawa, Yoshiaki Masaki, Shun-ichi Ishiuchi, Eric Gloaguen, Kohji Seio, Hiroyuki Saigusa, Masaaki Fujii, Mitsuo Sekine, and Michel Mons
    Publication Date (Web): March 18, 2016 (Article)
    DOI: 10.1021/acs.jpca.6b01194
    Figure

    Full-Dimensional Quantum Calculations of Vibrational Levels of NH4+ and Isotopomers on An Accurate Ab Initio Potential Energy Surface

    Hua-Gen Yu, Huixian Han, and Hua Guo
    Publication Date (Web): March 29, 2016 (Article)
    DOI: 10.1021/acs.jpca.6b01946
    Figure

    Thermodynamic Study of the Role of Interface Curvature on Multicomponent Vapor–Liquid Phase Equilibrium

    Nadia Shardt and Janet A. W. Elliott
    Publication Date (Web): March 30, 2016 (Article)
    DOI: 10.1021/acs.jpca.5b10450
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    Most Read Articles

    Most Read articles are updated on a monthly basis and available as 1 month and 12 month lists. Below is a Top 5 excerpt from the 1 month list.

    Forming NCO– in Dense Molecular Clouds: Possible Gas-Phase Chemical Paths From Quantum Calculations

    E. Yurtsever, F. A. Gianturco, and R. Wester
    Publication Date (Web): December 22, 2015 (Article)
    DOI: 10.1021/acs.jpca.5b10472
    Figure

    Dielectric Investigation of Parylene D Thin Films: Relaxation and Conduction Mechanisms

    M. Mokni, A. Kahouli, F. Jomni, J.-L. Garden, E. André, and A. Sylvestre
    Publication Date (Web): August 14, 2015 (Article)
    DOI: 10.1021/acs.jpca.5b07459
    Figure

    Chemical-State Analysis of Organic Semiconductors Using Soft X-ray Absorption Spectroscopy Combined with First-Principles Calculation

    Yutaka Natsume, Teiichiro Kohno, Takashi Minakata, Tokuzo Konishi, Eric M. Gullikson, and Yasuji Muramatsu
    Publication Date (Web): January 4, 2012 (Article)
    DOI: 10.1021/jp208939u
    Figure

    Heterogeneous Oxidation of Catechol

    Elizabeth A. Pillar, Ruixin Zhou, and Marcelo I. Guzman
    Publication Date (Web): September 25, 2015 (Article)
    DOI: 10.1021/acs.jpca.5b07914
    Figure

    Insights into the Electronic Structure of Molecules from Generalized Valence Bond Theory

    Thom H. Dunning Jr., Lu T. Xu, Tyler Y. Takeshita, and Beth A. Lindquist
    Publication Date (Web): February 24, 2016 (Feature Article)
    DOI: 10.1021/acs.jpca.5b12335
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    Editor-in-Chief:

    George C. Schatz

    Deputy Editor: Anne B. McCoy
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    2014 Journal Citation Reports® by Thomson Reuters, 2015
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