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Theoretical investigation of nucleophilic substitution reaction of phenyl carbonyl isothiocyanates with pyridines in gas and polar aprotic solvent
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Cyclopentene ring effects in cyanine dyes : a handle to fine-tune photophysical properties
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Modeling the kinetics of hydrogen abstraction reactions in nitrogen-containing compounds via group additivity
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Modeling the thermochemistry of nitrogen-containing compounds via group additivity
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A molecular understanding of citrate adsorption on calcium oxalate polyhydrates
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The electrophilic aromatic bromination of benzenes : mechanistic and regioselective insights from density functional theory
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Pushing the boundaries of VCD spectroscopy in natural product chemistry
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Recent advances in copper chalcogenides for CO<sub>2</sub> electroreduction
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Exploring machine learning methods for absolute configuration determination with vibrational circular dichroism
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The electronic structure of carbones revealed : insights from valence bond theory