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    Academic Journals

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• A Systematic DFT Study of Some Plausible Zn(II) and Al(III) Interaction Sites in N-Terminally Acetylated ?-Synuclein

  Authors:Rafael Ramis, Joaquin Ortega-Castro, Bartolome Vilanova, Miquel Adrover, and Juan FrauFrom:Journal of Physical Chemistry A (Vol. 122, Issue 2) Peer-Reviewed

  Jan. 18, 2018 Report

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• Applied Potentials in Variable-Charge Reactive Force Fields for Electrochemical Systems

  Authors:Tao Liang, Andrew C. Antony, Sneha A. Akhade, Michael J. Janik, and Susan B. SinnottFrom:Journal of Physical Chemistry A (Vol. 122, Issue 2) Peer-Reviewed

  Jan. 18, 2018 Report

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• Theoretical Study of pKa Values for Trivalent Rare-Earth Metal Cations in Aqueous Solution

  Authors:Donghai Yu, Ruobing Du, Ji-Chang Xiao, Shengming Xu, Chunying Rong, and Shubin LiuFrom:Journal of Physical Chemistry A (Vol. 122, Issue 2) Peer-Reviewed

  Jan. 18, 2018 Report

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• Laser-Ablated U Atom Reactions with (CN)2 to Form UNC, U(NC).sub.2, and U(NC).sub.4: Matrix Infrared Spectra and Quantum Chemical Calculations

  Authors:Zongtang Fang, Edward B. Garner III, David A. Dixon, Yu Gong, Lester Andrews, and Benjamin LiebovFrom:Journal of Physical Chemistry A (Vol. 122, Issue 2) Peer-Reviewed

  Jan. 18, 2018 Report

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• Isotope Effects on Nuclear Magnetic Shielding in Molecular Hydrogen

  Authors:Piotr Garbacz and Grzegorz LachFrom:Journal of Physical Chemistry A (Vol. 122, Issue 2) Peer-Reviewed

  Jan. 18, 2018 Report

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• Growth Behavior and Electronic Structure of Noble Metal-Doped Germanium Clusters

  Authors:Sofiane Mahtout, Chaouki Siouani, and Franck RabilloudFrom:Journal of Physical Chemistry A (Vol. 122, Issue 2) Peer-Reviewed

  Jan. 18, 2018 Report

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• Conformational Map of Phenolic Acids

  Authors:Vanessa Cortijo, Elena R. Alonso, Santiago Mata, and Jose L. AlonsoFrom:Journal of Physical Chemistry A (Vol. 122, Issue 2) Peer-Reviewed

  Jan. 18, 2018 Report

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• Characterization of the B-Center Defect in Diamond through the Vibrational Spectrum: A Quantum-Mechanical Approach

  Authors:Simone Salustro, Anna Maria Ferrari, Francesco Silvio Gentile, Jacques Kontak Desmarais, Michel Rerat, and Roberto DovesiFrom:Journal of Physical Chemistry A (Vol. 122, Issue 2) Peer-Reviewed

  Jan. 18, 2018 Report

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• Extension of the Polarizable Charge Equilibration Model to Higher Oxidation States with Applications to Ge, As, Se, Br, Sn, Sb, Te, I, Pb, Bi, Po, and At Elements

  Authors:Julius J. Oppenheim, Saber Naserifar, and William A. Goddard IIIFrom:Journal of Physical Chemistry A (Vol. 122, Issue 2) Peer-Reviewed

  Jan. 18, 2018 Report

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• Acid Doping of Phenyl-Capped Aniline Dimer: Intermolecular Polaron Formation Mechanism and Its Applicability to Polyaniline

  Authors:Olga E. Bogomolova and Vladimir G. SergeyevFrom:Journal of Physical Chemistry A (Vol. 122, Issue 2) Peer-Reviewed

  Jan. 18, 2018 Report

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• Fourier Transform Fluorescence-Encoded Infrared Spectroscopy

  Authors:Joseph N. Mastron and Andrei TokmakoffFrom:Journal of Physical Chemistry A (Vol. 122, Issue 2) Peer-Reviewed

  Jan. 18, 2018 Report

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• Generation and Stability of the gem-Diol Forms in Imidazole Derivatives Containing Carbonyl Groups. Solid-State NMR and Single-Crystal X-ray Diffraction Studies

  Authors:Ayelen Florencia Crespi, Agustin Jesus Byrne, Daniel Vega, Ana Karina Chattah, Gustavo Alberto Monti, and Juan Manuel Lazaro-MartinezFrom:Journal of Physical Chemistry A (Vol. 122, Issue 2) Peer-Reviewed

  Jan. 18, 2018 Report

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• High-Resolution Infrared Spectra of the ?1 Fundamental Bands of Mono-Substituted 13C Propyne Isotopologues

  Authors:Kirstin D. Doney, Dongfeng Zhao, and Harold LinnartzFrom:Journal of Physical Chemistry A (Vol. 122, Issue 2) Peer-Reviewed

  Jan. 18, 2018 Report

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• Temperature-Dependent Intramolecular Spin Coupling Interactions of a Flexible Bridged Nitronyl Nitroxide Biradical in Solution

  Authors:Di Wang, Yingjie Ma, Bernd Wolf, Alexander I. Kokorin, and Martin BaumgartenFrom:Journal of Physical Chemistry A (Vol. 122, Issue 2) Peer-Reviewed

  Jan. 18, 2018 Report

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• Development of Embedded and Performance of Density Functional Methods for Molecular Crystals

  Authors:Grygoriy A. Dolgonos, Oleksandr A. Loboda, and A. Daniel BoeseFrom:Journal of Physical Chemistry A (Vol. 122, Issue 2) Peer-Reviewed

  Jan. 18, 2018 Report

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• Inheritance of Photochromic Properties of Nitro-Substituted and Halogenated Spiropyrans Containing the Pyrrolidino[60]fullerene

  Authors:Vladimir A. Pomogaev, Valery A. Barachevsky, Airat R. Tuktarov, Pavel V. Avramov, and Victor Ya. ArtyukhovFrom:Journal of Physical Chemistry A (Vol. 122, Issue 2) Peer-Reviewed

  Jan. 18, 2018 Report

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• Energy Selection in Nonadiabatic Transitions

  Authors:Giovanni Granucci, Giacomo Melani, Maurizio Persico, and Piet Van LeuvenFrom:Journal of Physical Chemistry A (Vol. 122, Issue 2) Peer-Reviewed

  Jan. 18, 2018 Report

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• Assessing the Molecular Basis of the Fuel Octane Scale: A Detailed Investigation on the Rate Controlling Steps of the Autoignition of Heptane and Isooctane

  Authors:Joao G. S. Monteiro, Andre G. H. Barbosa, Andre M. Henriques, Pedro H. G. Neves, Roberto S. Furtado, Rodrigo M. Menezes, et al.From:Journal of Physical Chemistry A (Vol. 122, Issue 2) Peer-Reviewed

  Jan. 18, 2018 Report

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• Molecular Tensor Analysis of Third-Harmonic Scattering in Liquids

  Authors:J. S. Ford and D. L. AndrewsFrom:Journal of Physical Chemistry A (Vol. 122, Issue 2) Peer-Reviewed

  Jan. 18, 2018 Report

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• Role of Aromatic Cross-Links in Structure and Dynamics of Model Three-Stranded ?-Sheet Peptides

  Authors:David Scheerer, Heng Chi, Dan McElheny, Ayesha Samer, Timothy A. Keiderling, and Karin HauserFrom:Journal of Physical Chemistry A (Vol. 122, Issue 2) Peer-Reviewed

  Jan. 18, 2018 Report

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