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Chemical Reactivity: Volume 2: Approaches and Applications
, 2023 The growth of technology for chemical assessment has led to great developments in the investigation of chemical reactivity in recent years, but key information is often dispersed across many different research fields.
Serdaroğlu, Goncagül +3 more
core +2 more sources
Chemical Reactivity: Volume 1: Theories and Principles
, 2023 The growth of technology for chemical assessment has led to great developments in the investigation of chemical reactivity in recent years, but key information is often dispersed across many different research fields.
Serdaroğlu, Goncagül +3 more
core +2 more sources
Chemical Bonding by the Chemical Orthogonal Space of Reactivity [PDF]
International Journal of Molecular Sciences, 2020 The fashionable Parr–Pearson (PP) atoms-in-molecule/bonding (AIM/AIB) approach for determining the exchanged charge necessary for acquiring an equalized electronegativity within a chemical bond is refined and generalized here by introducing the ...
Mihai V. Putz
core +3 more sources
A graph-convolutional neural network model for the prediction of chemical reactivity
Chemical Science, 2018 We present a supervised learning approach to predict the products of organic reactions given their reactants, reagents, and solvent(s).
Connor W. Coley +7 more
semanticscholar +2 more sources
Quantum Entanglement and Chemical Reactivity
Journal of Chemical Theory and Computation, 2015 The water molecule and a hydrogenic abstraction reaction are used to explore in detail some quantum entanglement features of chemical interest. We illustrate that the energetic and quantum-information approaches are necessary for a full understanding of ...
R. O. Esquivel (1487608) +3 more
core +3 more sources
Editorial: Chemical reactivity and solution structure [PDF]
Frontiers in Chemistry, 2023 Leonid O. Kononov +2 more
doaj +2 more sources
Supramolecular approaches to mediate chemical reactivity [PDF]
Beilstein Journal of Organic Chemistry, 2022 Pablo Ballester +2 more
doaj +2 more sources
Quantum Mechanics and Machine Learning Synergies: Graph Attention Neural Networks to Predict Chemical Reactivity [PDF]
Journal of Chemical Information and Modeling, 2021 There is a lack of scalable quantitative measures of reactivity that cover the full range of functional groups in organic chemistry, ranging from highly unreactive C-C bonds to highly reactive naked ions. Measuring reactivity experimentally is costly and
Mohammadamin Tavakoli +3 more
semanticscholar +1 more source
Graph transformer neural network for chemical reactivity prediction [PDF]
, 2023 Optimizing the properties of advanced drug candidates can be facilitated by directly introducing certain chemical groups without having to synthesize the molecules from scratch.
David B., Konrad +10 more
core +2 more sources
Hydrophobic interactions and chemical reactivity [PDF]
Organic & Biomolecular Chemistry, 2003 AbstractFor Abstract see ChemInform Abstract in Full Text.
Otto, Sijbren, Engberts, Jan B.F.N.
openaire +3 more sources