Crown ether decorated silicon photonics for safeguarding against lead poisoning
Abstract Lead (Pb2+) toxification is a concerning, unaddressed global public health crisis
that leads to 1 million deaths annually. Yet, public policies to address this issue have fallen …
that leads to 1 million deaths annually. Yet, public policies to address this issue have fallen …
Investigating the structure, bonding, and energy decomposition analysis of group 10 transition metal carbonyls with substituted terminal germanium chalcogenides [M …
Context This research focused on the theoretical investigation of transition metal carbonyls
[M (CO) 4] coordinated with terminal germanium chalcogenides complexes [M (CO) 3Ge X] …
[M (CO) 4] coordinated with terminal germanium chalcogenides complexes [M (CO) 3Ge X] …
First-principles study of structure and bonding in Ni-group transition metal carbonyls with terminal tin chalcogenides [M(CO)3SnX] (M = Ni, Pd, Pt; X = O, S, Se …
R Akshayan, PM Utsu, J Sabariraja, RA Timothy… - Molecular …, 2024 - Taylor & Francis
This analysis employs atomistic molecular modelling based on density functional theory
(DFT) approach within the B3LYP/LANL2DZ/6-31G* framework to investigate the structural …
(DFT) approach within the B3LYP/LANL2DZ/6-31G* framework to investigate the structural …
Insights into the geometrical parameters, charge distribution, and reactivity of Ca, Mg, Sr, and Bi complexes of piroxicam and meloxicam: A quantum chemical study
DFT studies have been used to calculate the geometrical parameters of optimized
structures, along with the charge distribution and reactivity of the respective compounds. The …
structures, along with the charge distribution and reactivity of the respective compounds. The …
Organometallic tin monochalcogenides [SnX (X= O, S, Se, and Te)] as alternative ligands for carbonyls: A DFT study
S Immanuel, S Nishalini, S Manivarman… - Computational and …, 2024 - Elsevier
Quantum mechanical DFT calculations were performed on the Fe (CO) 5 and for the axial
and equatorial isomers of [Fe (CO) 4 (SnX)](X= O, S, Se, Te) complexes. The equatorial …
and equatorial isomers of [Fe (CO) 4 (SnX)](X= O, S, Se, Te) complexes. The equatorial …
[HTML][HTML] Unraveling the secrets of molecular and electronic structures of [Fe (CO) 4 (GeX)]: A DFT study
S Immanuel, A Abimathi, S Manivarman… - Chemical Physics …, 2024 - Elsevier
The axial, as well as the equatorial forms of [Fe (CO) 4 (GeX); where X represents
chalcogens], were examined using DFT quantum simulations with the B3LYP level of theory …
chalcogens], were examined using DFT quantum simulations with the B3LYP level of theory …
Synthesis, Crystal Structure, and Theoretical Screening of Solvatochromism and Light-Harvesting Performance of Hexamine V-Substituted Lindqvist-Based …
A Maalaoui, B Toumi, EC Agwamba, GA Okon… - ACS …, 2024 - ACS Publications
In this paper, we employ density functional theory (DFT) and time-dependent DFT (TD-DFT)
approaches to predict the solvatochromism and light-harvesting properties of a newly …
approaches to predict the solvatochromism and light-harvesting properties of a newly …
Exploring enhanced CFC gas adsorption on Pt decorated graphene-modified sheets: A density functional theory investigation
F Paularokiadoss, CA Celaya, J Olvera-Mancilla… - Diamond and Related …, 2024 - Elsevier
The potential of Pt-decorated graphene and Pt-decorated graphene doped with N and S as
efficient absorbent and gas sensors for chlorofluorocarbons (CFCs) is examined here using …
efficient absorbent and gas sensors for chlorofluorocarbons (CFCs) is examined here using …
Nature of metal–bis(β-diketonate) bonds in TM(acac')2 (acac' = acetylacetonate, hexafluoroacetylacetonate, hexamethylacetylacetonate; TM = Ni(II), Pd(II), Pt(II)) …
Y Gholiee - Molecular Physics, 2024 - Taylor & Francis
This computational study investigates the structural and bonding aspects of transition metal
bis (β-diketonate) complexes, TM (acac') 2 (acac'= acetylacetonate …
bis (β-diketonate) complexes, TM (acac') 2 (acac'= acetylacetonate …
A DFT Analysis of Structural and Electronic Features of [Mo(CO)6‐n(SiX)n] (n=1, 2 and 3, and X=O, S, Se and Te) Complexes
AK Sivan, JM Thomas… - …, 2024 - Wiley Online Library
DFT was used to analyze the molecular and electronic structures of the mono, di‐and tri‐
substituted isomers of [Mo (CO) 6‐n (SiX) n](where, X= O, S, Se, Te) and they were …
substituted isomers of [Mo (CO) 6‐n (SiX) n](where, X= O, S, Se, Te) and they were …