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[HTML][HTML] Molecular modeling and biological activity analysis of new organic-inorganic hybrid: 2-(3, 4-dihydroxyphenyl) ethanaminium nitrate
M Medimagh, N Issaoui, S Gatfaoui… - Journal of King Saud …, 2021 - Elsevier
In this paper, experimental and theoretical results of 2-(3, 4-dihydroxyphenyl) ethanaminium
nitrate (2DOPN) have been investigated. From DFT calculations, molecular geometry and …
nitrate (2DOPN) have been investigated. From DFT calculations, molecular geometry and …
Hybrid quantum mechanics/molecular mechanics (QM/MM) simulation: a tool for structure-based drug design and discovery
Quantum Mechanics (QM) is the physics-based theory that explains the physical properties
of nature at the level of atoms and sub-atoms. Molecular mechanics (MM) construct …
of nature at the level of atoms and sub-atoms. Molecular mechanics (MM) construct …
Theoretically designed M@ diaza [2.2. 2] cryptand complexes: the role of non-covalent interactions in promoting NLO properties of organic electrides
Organic excess electron compounds with significant nonlinear optical (NLO) properties are
widely employed in optoelectronic applications. Herein, single-alkali metals with diaza [2.2 …
widely employed in optoelectronic applications. Herein, single-alkali metals with diaza [2.2 …
Studies of some Mixed Ligand-Metal complexes of 4-((2-(phenylcarbamothioyl) hydrazinylidene) methyl) benzoic acid in search of potential antimicrobial activity
S Gupta, A Prakash, S Savita, K Hashmi… - Journal of Molecular …, 2024 - Elsevier
This paper reports the synthesis and structural characterization of novel mixed ligand-metal
complexes derived from 4-((2-(phenylcarbamothioyl) hydrazinylidene) methyl) benzoic acid …
complexes derived from 4-((2-(phenylcarbamothioyl) hydrazinylidene) methyl) benzoic acid …
New insights on the effects of surface facets and calcination temperature on electrochemical properties of MnCo2O4 as bifunctional oxygen electrocatalyst in zinc-air …
Metal-air rechargeable batteries are being studied as an alternative to lithium-ion batteries.
MnCo 2 O 4 as a ternary mixed metal oxide appeared as a promising oxygen electrocatalyst …
MnCo 2 O 4 as a ternary mixed metal oxide appeared as a promising oxygen electrocatalyst …
Role of electron localisation in H adsorption and hydride formation in the Mg basal plane under aqueous corrosion: a first-principles study
Understanding hydrogen-metal interactions is important in various fields of surface science,
including the aqueous corrosion of metals. The interaction between atomic H and a Mg …
including the aqueous corrosion of metals. The interaction between atomic H and a Mg …
Two-dimensional , , and : Promising stable narrow-gap semiconductors for infrared and broadband photodetectors
QY Chen, FJ Huang, JQ Ruan, YF Zhao, XF Zhang… - Physical Review …, 2024 - APS
Exploring two-dimensional (2D) narrow-gap materials with exceptional stability and
outstanding photoelectric performance has become a key focus in nano-optoelectronics …
outstanding photoelectric performance has become a key focus in nano-optoelectronics …
Investigation of anisotropic mechanical, electronic, and charge carrier transport properties of germanium-pnictogen monolayers
Abstract Recently, novel two-dimensional (2D) GeP and GeAs systems have been fabricated
by mechanical exfoliation and utilized in various applications. These developments have …
by mechanical exfoliation and utilized in various applications. These developments have …
Monolayer (, As): An in-plane anisotropic two-dimensional direct band gap semiconductor with ultrahigh mobility, ideal IR-VIS light transparency, and …
QY Chen, FJ Huang, JQ Ruan, T Ma, K **ong… - Physical Review Materials, 2022 - APS
Over the years, designing and establishing new materials with good stability, a suitable
band gap, and high carrier mobility have become the focus in researching two-dimensional …
band gap, and high carrier mobility have become the focus in researching two-dimensional …
Ultralong ionic chains with lengths over 10 μm: A control of ionic molecular engineering
The synthesis of ultralong monomolecular chains is challenging in general chemistry. Such
chains have rarely comprised ionic substances due to the lack of intrinsic direction for ionic …
chains have rarely comprised ionic substances due to the lack of intrinsic direction for ionic …