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Manuela Merchán

University of Valencia

197

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Mechanism of the OH Radical Addition to Adenine from Quantum-Chemistry Determinations of Reaction Paths and Spectroscopic Tracking of the Intermediates

2017 Journal of Organic Chemistry
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Assessment of the Potential Energy Hypersurfaces in Thymine within Multiconfigurational Theory: CASSCF vs. CASPT2

2016 Molecules
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Excitation of Nucleobases from a Computational Perspective I: Reaction Paths

2016 ChemInform
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Theoretical study on the excited-state π-stacking versus intermolecular hydrogen-transfer processes in the guanine–cytosine/cytosine trimer

2016 Theoretical Chemistry Accounts
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Can the Hexagonal Ice-like Model Render the Spectroscopic Fingerprints of Structured Water? Feedback from Quantum-Chemical Computations

2014 Entropy
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On the hexagonal ice-like model of structured water: Theoretical analysis of the low-lying excited states

2014 Computational and Theoretical Chemistry
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Theoretical Study of the Hydroxyl Radical Addition to Uracil and Photochemistry of the Formed U6OH• Adduct B

2014 The Journal of Physical Chemistry
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Relaxation Mechanisms of 5-Azacytosine.

2014 Journal of Chemical Theory and Computation
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Correction to “Theoretical Study of the Hydroxyl Radical Addition to Uracil and Photochemistry of the Formed U6OH• Adduct”

2014 Journal of Physical Chemistry B
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Tuning the photophysical properties of anti-B18H22: efficient intersystem crossing between excited singlet and triplet states in new 4,4'-(HS)2-anti-B18H20.

2013 Inorganic Chemistry
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