On the Periodicity of the Information Theory and Conceptual DFT-Based Reactivity Descriptors
The periodic trends in conceptual density functional and information theory-based reactivity
descriptors are reported for the atoms H to Ba (Z= 1 to 56). Ionization potential, electron …
descriptors are reported for the atoms H to Ba (Z= 1 to 56). Ionization potential, electron …
Unveiling novel reactivity of P/Al frustrated Lewis pair: ring size-dependent activation of cyclic ethers/thioethers and CO2 insertion therein
Rational design strategies for the Lewis acid and Lewis base functionalities have been
probed using a series of “frustrated Lewis pairs”(FLPs) through density functional theory …
probed using a series of “frustrated Lewis pairs”(FLPs) through density functional theory …
Alkaline earth metal substitutional doped C20: a density functional study
BS Olatinwo, C Tang, Y Wang, X Zhou - Molecular Physics, 2024 - Taylor & Francis
Exploring the structure and electronic properties has become a very interesting subject for
nanomaterial application in many fields. This study presents a comprehensive density …
nanomaterial application in many fields. This study presents a comprehensive density …
On the aromaticity of substituted benzene
The aromaticity of substituted benzenes is calculated employing the nucleus-independent
chemical shift (NICS), gauge including magnetically induced ring current and electron …
chemical shift (NICS), gauge including magnetically induced ring current and electron …
A systematic computational study of acridine derivatives through conceptual density functional theory
A detailed computational analysis of acridine derivatives viz. acridone, 9-amino acridine
hydrochloride hydrate, proflavin, acridine orange and acridine yellow is done in terms of …
hydrochloride hydrate, proflavin, acridine orange and acridine yellow is done in terms of …
Reinvestigation of the Room Temperature Photochemical Reaction between N-Methyl-1,2,4-triazoline-3,5-dione (MeTAD) and Benzene
GW Breton - Organics, 2023 - mdpi.com
The photochemical reaction of N-methyl-1, 2, 4-triazoline-3, 5-dione (MeTAD) with benzene
is known to lead to a Diels–Alder cycloaddition product when conducted at low temperatures …
is known to lead to a Diels–Alder cycloaddition product when conducted at low temperatures …
Alkaline Earth Metal Substitutional Doped C20: A Density Functional Study
X Zhou, Y Wang, BS Olatinwo - papers.ssrn.com
Exploring the structure and electronic properties has become a very interesting subject for
nanomaterial application in many fields. The study shows that the MC19 ((M= Be, Mg, and …
nanomaterial application in many fields. The study shows that the MC19 ((M= Be, Mg, and …
Review on COVID-19 Detection Method Based on Deep Learning
Y Wang - Highlights in Science, Engineering and Technology, 2023 - drpress.org
This article discusses the use of deep learning in combating Covid-19. It has been four years
since Covid-19 ravaged the world. We hope to help researchers and medical staff through …
since Covid-19 ravaged the world. We hope to help researchers and medical staff through …