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Prediction of Chain Propagation Rate Constants of Polymerization Reactions in Aqueous NIPAM/BIS and VCL/BIS Systems

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The Journal of Physical Chemistry B
DOI: 10.1021/acs.jpcb.6b09147

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Ab Initio Studies on the Clathrate Hydrates of Some Nitrogen- and Sulfur-Containing Gases

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b11850

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Computational Study of 13C NMR Chemical Shift Anisotropy Patterns in C20H10 and [C20H10]4–. Insights into Their Variation upon Planarization and Formation of Concentric Aromatic Species in the Smaller Isolated-Pentagon Structural Motif

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b01477

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Combining the Advantages of Alkene and Azo E–Z Photoisomerizations: Mechanistic Insights into Ketoimine Photoswitches

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b01674

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Interaction Energies in Complexes of Zn and Amino Acids: A Comparison of Ab Initio and Force Field Based Calculations

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b12969

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Ammonia Borane Clusters: Energetics of Dihydrogen Bonding, Cooperativity, and the Role of Electrostatics

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b01527

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Theoretical Study of Addition Reactions of L4M(M = Rh, Ir) and L2M(M = Pd, Pt) to Li+@C60

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b01086

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Substituent Correlations Characterized by Hammett Constants in the Spiropyran–Merocyanine Transition

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b01248

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Visualizing Intramolecular Vibrational Redistribution in Cyclotrimethylene Trinitramine (RDX) Crystals by Multiplex Coherent Anti-Stokes Raman Scattering

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b00069

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Structural and Electronic Properties of Transition-Metal Oxides Attached to a Single-Walled CNT as a Lithium-Ion Battery Electrode: A First-Principles Study

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b12904

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