[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 …

Hybrid quantum mechanics/molecular mechanics (QM/MM) simulation: a tool for structure-based drug design and discovery

PU Kulkarni, H Shah, VK Vyas - Mini reviews in medicinal …, 2022 - benthamdirect.com
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 …

Theoretically designed M@ diaza [2.2. 2] cryptand complexes: the role of non-covalent interactions in promoting NLO properties of organic electrides

A Ahsin, A Qamar, Q Lu, W Bian - Science and Technology of …, 2024 - Taylor & Francis
Organic excess electron compounds with significant nonlinear optical (NLO) properties are
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 …

New insights on the effects of surface facets and calcination temperature on electrochemical properties of MnCo2O4 as bifunctional oxygen electrocatalyst in zinc-air …

M Karimpour, M Dorri, A Babaei, C Zamani… - Electrochimica …, 2023 - Elsevier
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 …

Role of electron localisation in H adsorption and hydride formation in the Mg basal plane under aqueous corrosion: a first-principles study

B Li, C **ao, NM Harrison, RM Fogarty… - Physical Chemistry …, 2023 - pubs.rsc.org
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 …

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 …

Investigation of anisotropic mechanical, electronic, and charge carrier transport properties of germanium-pnictogen monolayers

M Abboud, DH Ozbey, ME Kilic… - Journal of Physics D …, 2022 - iopscience.iop.org
Abstract Recently, novel two-dimensional (2D) GeP and GeAs systems have been fabricated
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 …

Ultralong ionic chains with lengths over 10 μm: A control of ionic molecular engineering

J Wang, K Kong, X Ma, J Guan, X Liu, C **, H Pan… - Chem, 2024 - cell.com
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 …