Yulia Egorova
Yulia Egorova
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deuterium isotope effect
Theoretical Study of Deuterium Isotope Effects on Acid-Base Equilibria under Ambient and Hydrothermal Conditions
Quantum electronic structure methods are applied for the first time to the study of deuterium isotope effects (DIE) on pKa values under ambient (25 °C, 101.3 kPa) and hydrothermal (250 °C, 20.0 MPa) conditions. This work focuses on sixteen organic …
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