Late-stage functionalization for improving drug-like molecular properties
The development of late-stage functionalization (LSF) methodologies, particularly C–H
functionalization, has revolutionized the field of organic synthesis. Over the past decade …
functionalization, has revolutionized the field of organic synthesis. Over the past decade …
Challenges for density functional theory
Density functional theory (DFT) of electronic structure has made an unparalleled impact on
the application of quantum mechanics to interesting and challenging problems in chemistry …
the application of quantum mechanics to interesting and challenging problems in chemistry …
A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
T Lu - The Journal of Chemical Physics, 2024 - pubs.aip.org
Analysis of electron wavefunction is a key component of quantum chemistry investigations
and is indispensable for the practical research of many chemical problems. After more than …
and is indispensable for the practical research of many chemical problems. After more than …
Multiwfn: A multifunctional wavefunction analyzer
T Lu, F Chen - Journal of computational chemistry, 2012 - Wiley Online Library
Multiwfn is a multifunctional program for wavefunction analysis. Its main functions are:(1)
Calculating and visualizing real space function, such as electrostatic potential and electron …
Calculating and visualizing real space function, such as electrostatic potential and electron …
Density functional theory calculations for insight into the heterocatalyst reactivity and mechanism in persulfate-based advanced oxidation reactions
Advanced oxidation processes (AOPs) based on persulfates such as peroxymonosulfate
and peroxydisulfate via heterogeneous catalysts have been a research hotspot due to their …
and peroxydisulfate via heterogeneous catalysts have been a research hotspot due to their …
Switching the reaction mechanisms and pollutant degradation routes through active center size-dependent Fenton-like catalysis
X Wang, Z **ong, H Shi, Z Wu, B Huang… - Applied Catalysis B …, 2023 - Elsevier
Rationally regulating reaction mechanisms in Fenton-like reactions by tuning the properties
of catalysts is of great significance, but still challenging. Herein, we synthesized various …
of catalysts is of great significance, but still challenging. Herein, we synthesized various …
Local density functional theory of atoms and molecules
A local density functional theory of the ground electronic states of atoms and molecules is
generated from three assumptions:(i) The energy functional is local.(ii) The chemical …
generated from three assumptions:(i) The energy functional is local.(ii) The chemical …
[BOOK][B] Introduction to computational chemistry
F Jensen - 2017 - books.google.com
Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of
the fundamental principles underlying different computational methods. Fully revised and …
the fundamental principles underlying different computational methods. Fully revised and …
Conceptual density functional theory
P Geerlings, F De Proft, W Langenaeker - Chemical reviews, 2003 - ACS Publications
Chemists prefer to describe reactions in terms of the properties of isolated systems, chosen
to yield information on the behavior of a given reactant under perturbation by another …
to yield information on the behavior of a given reactant under perturbation by another …
Applications of the conceptual density functional theory indices to organic chemistry reactivity
Theoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have
become a powerful tool for the semiquantitative study of organic reactivity. A large number of …
become a powerful tool for the semiquantitative study of organic reactivity. A large number of …