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Update 1 of: electrophilicity index
Chemistry is the science of bond making and bond breaking. A thorough knowledge of these
processes in the course of the chemical reaction lies at the heart of any reaction mechanism …
processes in the course of the chemical reaction lies at the heart of any reaction mechanism …
RETRACTED: DFT flavor of coordination chemistry
AC Tsipis - Coordination Chemistry Reviews, 2014 - Elsevier
This review article has been retracted at the request of the Editors. It was brought to the
attention of the Editor-in-Chief that large sections of the text in the Review Article are …
attention of the Editor-in-Chief that large sections of the text in the Review Article are …
Conceptual density functional theory: status, prospects, issues
This paper results from a round table discussion at the CCTC2018 Conference in Changsha
City, Hunan, China, in December 2018. It presents a report on the status, prospects, and …
City, Hunan, China, in December 2018. It presents a report on the status, prospects, and …
<? ACS-CT-START-Insert?> Update 2 of:<? ACS-CT-END-Insert?> Electrophilicity Index
PK Chattaraj… - Chemical …, 2011 - ACS Publications
Chemistry is the science of bond making and bond breaking. A thorough knowledge of these
processes in the course of the chemical reaction lies at the heart of any reaction mechanism …
processes in the course of the chemical reaction lies at the heart of any reaction mechanism …
Identifying the most energetic electrons in a molecule: The highest occupied molecular orbital and the average local ionization energy
FA Bulat, JS Murray, P Politzer - Computational and Theoretical Chemistry, 2021 - Elsevier
The site of the greatest electronic density of the highest occupied molecular orbital (HOMO)
is often taken to be the location of the most energetic electrons in a molecule, and thus the …
is often taken to be the location of the most energetic electrons in a molecule, and thus the …
Electrophilicity index within a conceptual DFT framework
Conceptual density functional theory provides a method for analyzing the chemical reactivity
in terms of different global reactivity descriptors including electrophilicity and their local …
in terms of different global reactivity descriptors including electrophilicity and their local …
Chemical reactivity descriptors for ambiphilic reagents: dual descriptor, local hypersoftness, and electrostatic potential
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 …
number, known as the dual descriptor, has been established as a key reactivity indicator for …
A rare isocyanide derived from an unprecedented neutral yttrium (ii) bis (amide) complex
R Jena, F Benner, F Delano, D Holmes… - Chemical …, 2023 - pubs.rsc.org
A room temperature stable complex formulated as Y (NHAr*) 2 has been prepared, where
Ar*= 2, 6-(2, 4, 6-(iPr) 3C6H2) C6H3, by KC8 reduction of ClY (NHAr*) 2. Based on EPR …
Ar*= 2, 6-(2, 4, 6-(iPr) 3C6H2) C6H3, by KC8 reduction of ClY (NHAr*) 2. Based on EPR …
Critical thoughts on computing atom condensed Fukui functions
Different procedures to obtain atom condensed Fukui functions are described. It is shown
how the resulting values may differ depending on the exact approach to atom condensed …
how the resulting values may differ depending on the exact approach to atom condensed …
Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles
In the first paper of this series, the authors derived an expression for the interaction energy
between two reagents in terms of the chemical reactivity indicators that can be derived from …
between two reagents in terms of the chemical reactivity indicators that can be derived from …