The Nitrilimine–Alkene Cycloaddition Regioselectivity Rationalized by Density Functional Theory Reactivity Indices [PDF]
Molecules, 2017 Conventional frontier molecular orbital theory is not able to satisfactorily explain the regioselectivity outcome of the nitrilimine–alkene cycloaddition.
Giorgio Molteni, Alessandro Ponti
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Transcranial Doppler Based Cerebrovascular Reactivity Indices in Adult Traumatic Brain Injury: A Scoping Review of Associations With Patient Oriented Outcomes [PDF]
Frontiers in Pharmacology, 2021 Background: Disruption in cerebrovascular reactivity following traumatic brain injury (TBI) is a known phenomenon that may hold prognostic value and clinical relevance.
Alwyn Gomez +9 more
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Practical Considerations for Continuous Time-Domain Cerebrovascular Reactivity Indices in Traumatic Brain Injury: Do Scaling Errors in Parent Signals Matter? [PDF]
Frontiers in Neurology, 2022 Literature pertaining to traumatic brain injury care involves the mediation and control of secondary brain injury mechanisms, chief among these is cerebral autoregulation.
Logan Froese +9 more
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Indices of the fullerenes reactivity
ARKIVOC, 2011 The review summarizes articles devoted to studies of fullerenes reactivity by quantum-chemical methods using of diverse reactivity indices, e.g. heats of reactions, activation energies, spin densities, pyramidality angles. Among them we can elect both approaches that have been used for the other organic compounds earlier (e.g., comparative bond orders ...
Denis Sh. Sabirov +2 more
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Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity
Molecules, 2016 Theoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have become a powerful tool for the semiquantitative study of organic reactivity. A large number of reactivity indices have been proposed in the literature.
Luis R. Domingo +2 more
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Univariate comparison of performance of different cerebrovascular reactivity indices for outcome association in adult TBI: a CENTER-TBI study [PDF]
Acta Neurochirurgica, 2019 Peter Smielewski +2 more
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Quantum chemical analysis of reactivity of several chromenopyrazoles [PDF]
Известия Саратовского университета. Новая серия: Серия Химия. Биология. Экология, 2022 The article presents the results of quantum chemical calculation of reactivity indices of nine substituted chromenopyrazoles that can be potentially used as ligands for light emitting complex compounds.
Menyailo, Ilya E. +4 more
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Validation of Intracranial Pressure-Derived Cerebrovascular Reactivity Indices against the Lower Limit of Autoregulation, Part II: Experimental Model of Arterial Hypotension [PDF]
Journal of Neurotrauma, 2018 Peter Smielewski +2 more
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A theoretical study on the regio- and stereoselectivity of [3+2] cycloaddition of 2-(trifluoroacetyl)vinyl ethyl ether to 2-arylidene-5-oxopyrazolidin-2-ium-1-ides [PDF]
Journal of the Serbian Chemical Society, 2018 [3+2] Cycloaddition reactions of 2-(trifluoroacetyl)vinyl ethyl ether (1) to substituted and unsubstitued 2-arylidene-5-oxopyrazolidin-2-ium-1-ides (2a–e) were studied using density functional theory (DFT) methods at the cc-pVDZ level.
Haghdadi Mina, Nab Nasim
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Theoretical study on the Diels-Alder reaction of bromo-substituted 2H-pyrane-2-ones and some substituent vinyls [PDF]
Journal of the Serbian Chemical Society, 2015 A DFT study of the reactivity, regio- and stereoselectivity of Diels-Alder reaction between 3-bromo, 5-bromo, and 3,5-dibromo-2(H)-pyran-2-ones and some weakly activated and unactivated alkenes has been carried out using density functional ...
Haghdadi Mina, Amani Hamed, Nab Nasim
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