Results 221 to 230 of about 12,606 (263)
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The Journal of Physical Chemistry Letters, 2014
Recent work has reported the discovery of metal surface catalysts by employing a descriptor-based approach, establishing a correlation between a few well-defined properties of a material and its catalytic activity. This theoretical work aims for a similar approach in solid acid catalysis, focusing on the reaction between propene and methanol catalyzed ...
Wang, Chuan Ming +4 more
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Recent work has reported the discovery of metal surface catalysts by employing a descriptor-based approach, establishing a correlation between a few well-defined properties of a material and its catalytic activity. This theoretical work aims for a similar approach in solid acid catalysis, focusing on the reaction between propene and methanol catalyzed ...
Wang, Chuan Ming +4 more
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DFT‐Based Reactivity Descriptors and Their Application to the Study of Organotin Compounds
ChemInform, 2003AbstractFor Abstract see ChemInform Abstract in Full Text.
Geerlings, Paul +4 more
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Perturbed reactivity descriptors: the chemical hardness
Theoretical Chemistry Accounts, 2017A simple framework to study the effects of (small) external perturbations on conceptual density functional theory descriptors is discussed. Based on this, the general expressions recently presented for the perturbed chemical potential are revisited.
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Reactivity descriptors for DNA bases and the methylation of cytosine
International Journal of Quantum Chemistry, 2017AbstractThis work is devoted to the reactivity of DNA bases and base pairs. Various global molecular descriptors for reactivity were studied in addition to local descriptors for Cytosine and Cytosine‐Guanine base pairs using three different ways of analysing the charge distribution.
Jihène Jerbi, Michael Springborg
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Reactivity Descriptors for Borohydride Interaction with Metal Surfaces
The Journal of Physical Chemistry C, 2011First-principles density functional theory calculations were performed to study the adsorption of borohydride (BH4–) on close-packed transition-metal surfaces, M(111) (M = Au, Pt, Ir, Os, Ag, Pd, Rh, Ru). A correlation between the relative adsorption energies of BH4ad and the d-band center of the metals is established.
Mary Clare Sison Escaño +3 more
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Partial charges as reactivity descriptors for nitrido complexes
Journal of Molecular Structure: THEOCHEM, 2009Abstract The experimental trend observed for the reactivity of d-block nitrido complexes is one of increasing electrophilicity of the nitrogen ligand, upon going from early (group 4) to later (group 8) transition metals. Accordingly nitrido complexes of group 8 frequently react with electron donors despite the formal N3− formulation of the nitrido ...
Hedegård, Erik D. +2 more
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Can chemical reactivity descriptors explain catalytic reactivity?
Journal of Organometallic Chemistry, 2022Hiteshi Tandon +3 more
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Reactivity descriptors for the hydrogen bonding ability of aliphatic alcohols
Journal of Molecular Structure, 2003Abstract A series of 18 aliphatic alcohols and their hydrogen-bonded complexes with ammonia are studied by applying density functional theory computations at the B3LYP/631G(d,p) level. Theoretically determined electronic parameters—partial atomic charges and electrostatic potential at nuclei (EPN)—are employed to characterize the reactivity of the ...
Maria Dimitrova +2 more
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Bader's and Reactivity Descriptors' Analysis of DNA Base Pairs
The Journal of Physical Chemistry A, 2004The characterization of hydrogen bonds (H bonds) present in various canonical and noncanonical base pairs of DNA in terms of the electron density (ρ(rc)), Laplacian of electron density (∇2ρ(rc)), and integrated atomic properties of hydrogen atoms involved in hydrogen bonding has been made.
R. Parthasarathi +4 more
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The Journal of Chemical Physics, 2016
A new methodology to obtain reactivity indices has been defined. This is based on reactivity functions such as the Fukui function or the dual descriptor and makes it possible to project the information of reactivity functions over molecular orbitals instead of the atoms of the molecule (atomic reactivity indices).
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A new methodology to obtain reactivity indices has been defined. This is based on reactivity functions such as the Fukui function or the dual descriptor and makes it possible to project the information of reactivity functions over molecular orbitals instead of the atoms of the molecule (atomic reactivity indices).
openaire +2 more sources