scholarly journals Molassembler: Molecular Graph Construction, Modification, and Conformer Generation for Inorganic and Organic Molecules

2020 ◽  
Vol 60 (8) ◽  
pp. 3884-3900 ◽  
Author(s):  
Jan-Grimo Sobez ◽  
Markus Reiher
Keyword(s):  
Organic Molecules ◽  
Molecular Graph ◽  
Conformer Generation ◽  
Inorganic And Organic

scholarly journals Relating Estrada index with spectral radius

2007 ◽  
Vol 72 (12) ◽  
pp. 1321-1327 ◽  
Author(s):  
Ivan Gutman ◽  
Slavko Radenkovic ◽  
Boris Furtula ◽  
Toufik Mansour ◽  
Matthias Schork
Keyword(s):  
Molecular Structure ◽  
Spectral Radius ◽  
Organic Molecules ◽  
Molecular Graph ◽  
3D Structure ◽  
Estrada Index ◽  
Basic Characteristics ◽  
Structure Descriptor ◽  
Long Chain

The Estrada index EE is a recently proposed molecular structure-descriptor, used in the modeling of certain features of the 3D structure of organic molecules, in particular of the degree of folding of proteins and other long-chain biopolymers. The Estrada index is computed from the spectrum of the molecular graph. Therefore, finding its relation with the spectral radius r (= the greatest graph eigenvalue) is of interest, especially because the structure-dependency of r is relatively well understood. In this work, the basic characteristics of the relation between EE and r, which turned out to be much more complicated than initially anticipated, was determined.

scholarly journals INNOVATIVE COMPOSITE SORBENTS FOR ORGANIC AND INORGANIC POLLUTANTS REMOVAL FROM AQUEOUS SOLUTIONS IN LANDFILL LEACHATES

2021 ◽  
Author(s):  
Juris Burlakovs ◽  
◽  
Ruta Ozola-Davidane ◽  
Maris Klavins
Keyword(s):  
Ion Exchange ◽  
Aqueous Solutions ◽  
Clay Minerals ◽  
Environmental Remediation ◽  
Organic Molecules ◽  
Clay Material ◽  
Inorganic Pollutants ◽  
Leachate Treatment ◽  
Inorganic Species ◽  
Inorganic And Organic

The study reveals the development of appropriate innovative sorbents based on clay material for arsenic and p-nitrophenol sorption using iron oxy-hydroxide and surfactant modification. Natural and manufactured clay were chosen for comparison of modification efficiency to obtain the best sorption results for As (V) and p-nitrophenol. Obtained results indicate that modification of clay with iron compounds and various surfactants significantly improve the sorption capacity of newly developed materials used for sorption of inorganic and organic compounds from aqueous solutions in landfill leachates.Natural clay minerals have received a lot of attention as potential sorbents, because of their abundance, cost-effectiveness, high sorption and ion-exchange properties [1]. Clay minerals can be modified using different approaches to obtain innovative materials for application as sorbents in the removal of inorganic and organic pollutants from leachates, wastewater, groundwater and soil [2, 3]. Modification with surfactants improves hydrophobization needed if interaction with low polarity organic molecules is necessary, but chemical modification with inorganic species, e.g., hydrated iron supports the physical improvement of sorption and ion exchange process in order to benefit the treatment of media from inorganic pollutants [4]. Materials achieved better properties for specific remedial applications regarding heavy metals and metalloids, prepared organoclays from hydrophilic montmorillonite by intercalating cationic or nonionic surfactants can interact with organic molecules of differing polarity and serve as immobilizers for organic molecules and toxicants, e.g., phenols and NOCs. Further studies will reveal improved properties to benefit landfill leachate treatment, wastewater engineering and environmental remediation industries.

Reactions of metal cluster anions with inorganic and organic molecules in the gas phase

2016 ◽  
Vol 45 (28) ◽  
pp. 11471-11495 ◽  
Author(s):  
Yan-Xia Zhao ◽  
Qing-Yu Liu ◽  
Mei-Qi Zhang ◽  
Sheng-Gui He
Keyword(s):  
Gas Phase ◽  
Organic Molecules ◽  
Metal Clusters ◽  
Metal Cluster ◽  
Bare Metal ◽  
Cluster Anions ◽  
Carbon And Nitrogen ◽  
Inorganic And Organic

Progress on the activation and transformation of important inorganic and organic molecules by negatively charged bare metal clusters as well as ligated systems with oxygen, carbon, and nitrogen, among others.

Reactions of V4O10+ cluster ions with simple inorganic and organic molecules

2013 ◽  
Vol 354-355 ◽  
pp. 105-112 ◽  
Author(s):  
Zhen Yuan ◽  
Yan-Xia Zhao ◽  
Xiao-Na Li ◽  
Sheng-Gui He
Keyword(s):  
Organic Molecules ◽  
Cluster Ions ◽  
Inorganic And Organic

scholarly journals Choosing the exponent in the definition of the connectivity index

2001 ◽  
Vol 66 (9) ◽  
pp. 605-611 ◽  
Author(s):  
Ivan Gutman ◽  
Mirko Lepovic
Keyword(s):  
Carbon Atom ◽  
Topological Index ◽  
Organic Molecules ◽  
Molecular Graph ◽  
Chemical Properties ◽  
Connectivity Index ◽  
Physico Chemical ◽  
Definition Of ◽  
Molecular Branching ◽  
Suitable Measure

Let ?v denote the degree of the vertex v of a molecular graph G. Then the connectivity index of G is defined as C (?) = G (?,C) = ? (?u?v)?, where the summation goes over all pairs of adjacent vertices. The exponent ? is usually chosen to be equal to -1/2, but other options were considered as well, especially ?=-1. We show that whereas C(-1/2) is a suitable measure of branching of the carbon-atom skeleton of organic molecules, and thus applicable as a topological index for modeling physico-chemical properties of the respective compounds, this is not the case with C(-1). The value of ? is established, beyond which C(?) fails to correctly reflect molecular branching.

ChemInform Abstract: Reactions of Metal Cluster Anions with Inorganic and Organic Molecules in the Gas Phase

ChemInform ◽  
2016 ◽  
Vol 47 (44) ◽  
Author(s):  
Yan-Xia Zhao ◽  
Qing-Yu Liu ◽  
Mei-Qi Zhang ◽  
Sheng-Gui He
Keyword(s):  
Gas Phase ◽  
Organic Molecules ◽  
Metal Cluster ◽  
Cluster Anions ◽  
Inorganic And Organic
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