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Theory of non-local (pair site) reactivity from model static-density response functions
(Springer New York, 1998)
Activation is a fundamental and well-known concept in chemistry. It may be qualitatively defined as an increase in the chemical reactivity pattern of a molecule at a given site k when the system is locally perturbed at a ...
Some remarks on the interpretation of the local atomic reactivity indices within the Klopman Peradejordi Gomez (KPG) method. I. Theoretical analysis
(RJPBCS Research Journal Pharmaceutical, 2018)
The Klopman-Peradejordi-Gomez method relates the variation of a biological activity, measured in vivo or in vitro, with the variation of the numerical values of a set of local atomic reactivity indices (LARIs). The ...
Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital-weighted fukui function
(Wiley, 2017)
The prediction of reactivity is one of the long-standing objectives of chemistry, contributing to enforce the link between theory and experiment. In particular, the regioselectivity of aromatic molecules has motivated the ...
Theoretical study of the local reactivity of electrophiles of the type MPR 3 + (M=Cu, Ag, Au ;R=-H, -Me, -Ph)
(2012)
Reactivity prediction in the series of MPR 3 + fragments (M=Au, Ag, Cu; R=-H, -Me, -Ph) has been achieved at the ab initio (HF and MP2) and density functional theory (B3LYP and PBE) levels. We have used global and local ...
Understanding chemical reactivity in extended systems: exploring models of chemical softness in carbon nanotubes
(Peking University Press, 2018)
Chemical reactivity towards electron transfer is captured by the Fukui function. However, this is not well defined when the system or its ions have degenerate or pseudo-degenerate ground states. In such a case, the first-order ...
Further exploration of the Fukui function, hardness, and other reactivity indices and its relationships within the Kohn-Sham scheme
(2007)
The Fukui function, hardness, and other reactivity indices defined in the context of the Kohn-Sham scheme have been further examined following up previous developments. An equation analogue to the Berkowitz-Parr relationship ...
Robust RL-based map-less local planning: Using 2D point clouds as observations
((IEEE) Institute of Electrical and Electronics Engineers, 2020)
In this letter, we propose a robust approach to train map-less navigation policies that rely on variable size 2D point clouds, using Deep Reinforcement Learning (Deep RL). The navigation policies are trained in simulations ...
Phenomenological chemical reactivity theory for mobile electrons
(Springer-Verlag, 2010)
We present herein a model to deal with the
chemical reactivity, selectivity and site activation concepts
of p electron systems derived by merging the classical
Coulson–Longuet-Higgins response function theory based
on ...
Chemical reactivity descriptors for ambiphilic reagents: Dual descriptor, local hypersoftness, and electrostatic potential
(2009)
The second-order response of the electron density with respect to changes in electron number, known as the dual descriptor, has been established as a key reactivity indicator for reactions like pericyclic reactions, where ...
Global and Local Reactivity and Activation Patterns of HOOX (X = H, NO 2, CO2-, SO3-) Peroxides with Solvent Effects
(2003)
A detailed analysis of the global and local reactivity patterns of neutral and charged peroxides, including hydrogen peroxide (HOOH), peroxynitric acid (HOONO2), the peroxymonocarbonic ion (HOOCO2-), and the peroxymonosulfate ...