Results 1 to 10 of about 430,689 (176)
Profiles of electrostatic potential across the water-vapor, ice-vapor and ice-water interfaces [PDF]
Condensed Matter Physics, 2016 Ice-water, water-vapor interfaces and ice surface are studied by molecular dynamics simulations with the SPC/E model of water molecules having the purpose to estimate the profiles of electrostatic potential across the interfaces.
T. Bryk, A.D.J. Haymet
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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 profiles of molecular conductors [PDF]
Physical Review B, 2004 The electrostatic potential across a short ballistic molecular conductor depends sensitively on the geometry of its environment, and can affect its conduction significantly by influencing its energy levels and wave functions. We illustrate some of the issues involved by evaluating the potential profiles for a conducting gold wire and an aromatic phenyl
Liang, Gengchiau +3 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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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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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
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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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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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Electrostatic potential molecular surfaces. [PDF]
Proceedings of the National Academy of Sciences, 1982 Color-coded computer graphics representations of the electrostatic potentials of trypsin, trypsin-inhibitor, prealbumin and its thyroxine complex, fragments of double-helical DNA, and a netropsin--DNA complex illustrate the electrostatic and topographic complementarity in macromolecule-ligand interactions.
P K, Weiner +4 more
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