Rational Design of Conjugated Phenylpropanoid-Polyene Hybrids: Density Functional Theory Insights into Antiradical and Optical Properties. [PDF]
Int J Mol SciMolski M.
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Functionalized Fullerene Nanomaterials: Evaluating Heteroatom Identity for Enhanced Charge-Transfer and Reactivity. [PDF]
MoleculesAlhuthali AMS +3 more
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<i>In Crystallo</i> Synthesis of a Triplet Silver Nitrene. [PDF]
J Am Chem SocRoychowdhury P +6 more
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From the Modeling of Experiments to the Ab Initio Prediction of Rate Constants: Statistical Rate Theory for a Quantitative Understanding of Gas-Phase Ion Chemistry. [PDF]
ChemphyschemAuth T, Koszinowski K.
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Fundamental Study of Density Functional Theory Applied to Triplet State Reactivity: Introduction of the TRIP50 Data Set. [PDF]
J Chem Theory ComputHughes WB, Popescu MV, Paton RS.
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Temperature‐dependent approach to chemical reactivity concepts in density functional theory
International Journal of Quantum Chemistry, 2018 J. Gázquez +3 more
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Ambiphilic behavior of hydrogen in trisubstituted silanes induced by substituent controlled polarity inversion. [PDF]
Commun ChemHrubý V, Manna D, Lo R, Hobza P.
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Hydration-induced modulation of aromaticity and reactivity in anthocyanidins: a quantum mechanical study. [PDF]
RSC AdvShankar A.
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Synthesis, X-Ray Analysis, Anticancer Activity, Computational, and in Silico Studies of New Thiophene Pyrazole Conjugates. [PDF]
ChemistryOpenMuhsinah AB +3 more
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Perspectives on the Density Functional Theory of Chemical Reactivity
, 2008 "A brief perspective of the development of the densityfunctional theory of chemical reactivity since the identification of thechemical potential with the electronegativity in 1978 is presented.The reactivity concepts are examined together with the chemicalprinciples associated with them.
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