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 …
Environmental theoretical calculation for non-periodic systems
Environmental theoretical calculation aims to use computer simulation to assist in solving
environmental problems. Herein, we present the guiding principles of environmental …
environmental problems. Herein, we present the guiding principles of environmental …
Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors
Accurate and rapid evaluation of whether substrates can undergo the desired the
transformation is crucial and challenging for both human knowledge and computer …
transformation is crucial and challenging for both human knowledge and computer …
Photocatalytic degradation of ofloxacin by perovskite-type NaNbO3 nanorods modified g-C3N4 heterojunction under simulated solar light: theoretical calculation …
Graphitic carbon nitride (gC 3 N 4) is widely used as a visible-light-driven photocatalyst but
limited by the rapid photoexcited electron-hole pairs recombination rate. To promote the …
limited by the rapid photoexcited electron-hole pairs recombination rate. To promote the …
A novel method for removing organic sulfur from high-sulfur coal: Migration of organic sulfur during microwave treatment with NaOH-H2O2
A novel technology of removing organic sulfur from coal was proposed by microwave
irradiation combined with NaOH-H 2 O 2. The organic sulfur removal degree and the …
irradiation combined with NaOH-H 2 O 2. The organic sulfur removal degree and the …
[图书][B] Conceptual density functional theory and its application in the chemical domain
In this book, new developments based on conceptual density functional theory (CDFT) and
its applications in chemistry are discussed. It also includes discussion of some applications …
its applications in chemistry are discussed. It also includes discussion of some applications …
Adsorption and quantum chemical studies on the inhibition potentials of some thiosemicarbazides for the corrosion of mild steel in acidic medium
Three thiosemicarbazides, namely 2-(2-aminophenyl)-N phenylhydrazinecarbothioamide
(AP4PT), N, 2-diphenylhydrazinecarbothioamide (D4PT) and 2-(2-hydroxyphenyl)-N-phenyl …
(AP4PT), N, 2-diphenylhydrazinecarbothioamide (D4PT) and 2-(2-hydroxyphenyl)-N-phenyl …
Quantitative characterization of the local electrophilicity of organic molecules. Understanding the regioselectivity on Diels− Alder reactions
Regional electrophilicity at the active sites of the reagents involved in polar Diels− Alder
processes may be described on a quantitative basis using an extension of the global …
processes may be described on a quantitative basis using an extension of the global …
Surface morphological and quantum chemical studies of some expired drug molecules as potential corrosion inhibitors for mild steel in chloride medium
RG Sundaram, G Vengatesh, M Sundaravadivelu - Surfaces and Interfaces, 2021 - Elsevier
Three anti-diabetic drug based biomolecules (Acarbose, Voglibose and Miglitol) were
investigated for their corrosion inhibitive effect on mild steel in 700 ppm NaCl solution …
investigated for their corrosion inhibitive effect on mild steel in 700 ppm NaCl solution …
Enhanced photocatalytic degradation of bisphenol A by a novel donor–acceptor g-C3N4: π-π interactions boosting the adsorption and electron transfer behaviors
The interaction and electron transfer between pollutant molecules and photocatalysts are
critical to the degradation process but has been rarely studied. In the present contribution …
critical to the degradation process but has been rarely studied. In the present contribution …