Results 1 to 10 of about 209,407 (167)
Chemical reactivity, molecular electrostatic potential and in-silico analysis on benzimidazole fungicide benomyl [PDF]
Heliyon, 2022 We are reporting theoretical concepts and biological activity of benomyl using different techniques. The molecular orbital contributions are studied by using Total Density of States (TDOS) analysis.
G.P. Sheeja Mol +2 more
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Electrostatic Potential Topology for Probing Molecular Structure, Bonding and Reactivity
Molecules, 2021 Following the pioneering investigations of Bader on the topology of molecular electron density, the topology analysis of its sister field viz. molecular electrostatic potential (MESP) was taken up by the authors’ groups.
Shridhar R. Gadre +2 more
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Results in Chemistry, 2023 This study examines the impact of structure on the physicochemical and biological properties of 4-nitroaniline-based formazyl and diazenyl compounds with non-identical substituents.
Rajeena Chennikkad +5 more
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Ability of Lewis Acids with Shallow σ-Holes to Engage in Chalcogen Bonds in Different Environments
Molecules, 2021 Molecules of the type XYT = Ch (T = C, Si, Ge; Ch = S, Se; X,Y = H, CH3, Cl, Br, I) contain a σ-hole along the T = Ch bond extension. This hole can engage with the N lone pair of NCH and NCCH3 so as to form a chalcogen bond.
Rafał Wysokiński +3 more
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Chemistry, 2023 Decreasing the sensitivity towards detonation of high-energy materials (HEMs) is the ultimate goal of numerous theoretical and experimental studies. It is known that positive electrostatic potential above the central areas of the molecular surface is ...
Danijela S. Kretić +2 more
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Molecular electrostatic potentials by systematic molecular fragmentation [PDF]
The Journal of Chemical Physics, 2013 A simple method is presented for estimating the molecular electrostatic potential in and around molecules using systematic molecular fragmentation. This approach estimates the potential directly from the electron density. The accuracy of the method is established for a set of organic molecules and ions.
Reid, David M, Collins, Michael A
openaire +3 more sources
Anion–Anion Interactions in Aerogen-Bonded Complexes. Influence of Solvent Environment
Molecules, 2021 Ab initio calculations are applied to the question as to whether a AeX5− anion (Ae = Kr, Xe) can engage in a stable complex with another anion: F−, Cl−, or CN−.
Anna Grabarz +3 more
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Molecules, 2021 The existence of areas of strongly positive electrostatic potential in the central regions of the molecular surface of high-energy molecules is a strong indicator that these compounds are very sensitive towards detonation.
Danijela S. Kretić +3 more
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Hybrid method for representing ions in implicit solvation calculations
Computational and Structural Biotechnology Journal, 2021 Fast and accurate calculations of the electrostatic features of highly charged biomolecules such as DNA, RNA, and highly charged proteins are crucial and challenging tasks. Traditional implicit solvent methods calculate the electrostatic features quickly,
Shengjie Sun +6 more
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Crystals, 2022 The computational design of explosives is becoming very popular since it represents a safe and environmentally friendly way of predicting the properties of these molecules.
Danijela S. Kretić +2 more
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