Results 31 to 40 of about 221,358 (307)
Фізика і хімія твердого тіла, 2016 The influence of point defect on the electronic and spatial structure of carbon nanotubes (8.0) have been studied depending on the placement vacancies in the structure of nanotubes.
A. M. Datsyuk
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IUCrJ, 2020 High-resolution single-crystal X-ray measurements of the monoclinic polymorph of bicalutamide and the aspherical atom databank approach have served as a basis for a reconstruction of the charge density distribution of the drug and its androgen receptor ...
Alexander A. Korlyukov +5 more
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On the electrostatic potential profile in biased molecular wires
The Journal of Chemical Physics, 2002 The potential profile across a biased molecular junction is calculated within the framework of a simple Thomas–Fermi-type screening model. In particular, the relationship between this profile and the lateral molecular cross section is examined. We find that a transition from a linear potential profile to a potential that drops mainly near the molecule ...
Nitzan, Abraham +3 more
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Electron density and electrostatic potential-based characteristics of molecular plasmons in polyacenes [PDF]
, 2017 Plasmonic modes in single-molecule systems have been previously identified by scaling two-electron interactions while calculating excitation energies [Bernadotte et al., J. Phys. Chem. C, 2013, 117, 1863]. Analysis of transition dipole moments for states
Balanarayan, Pananghat +3 more
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Electrostatic complementarity at the interface drives transient protein-protein interactions
Scientific Reports, 2023 Understanding the mechanisms driving bio-molecules binding and determining the resulting complexes’ stability is fundamental for the prediction of binding regions, which is the starting point for drug-ability and design.
Greta Grassmann +6 more
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Molecules, 2022 In this study, we used density functional theory (DFT) and natural bond orbital (NBO) analysis to determine the structural, electronic, reactivity, and conformational features of 2,5,5-trimethyl-1,3,2-di-heteroatom (X) phosphinane-2-sulfide derivatives ...
Nasrin Masnabadi +5 more
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The ELBA force field for coarse-grain modeling of lipid membranes [PDF]
, 2011 A new coarse-grain model for molecular dynamics simulation of lipid membranes is presented. Following a simple and conventional approach, lipid molecules are modeled by spherical sites, each representing a group of several atoms.
Orsi Mario +8 more
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ON ELECTROSTATIC ANALOGY OF MAGNETOSTATIC FIELD IN INHOMOGENEOUS MAGNETIZED MEDIUM
Electrical engineering & Electromechanics, 2017 Purpose. The application in electrostatic analogy of magnetostatics for inhomogeneous magnetized media of two known magnetization models. Methodology.
V. M. Mikhailov, K. V. Chunikhin
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Variations in the electrostatic landscape of class II human leukocyte antigen molecule induced by modifications in the myelin basic protein peptide: a theoretical approach. [PDF]
PLoS ONE, 2009 The receptor-ligand interactions involved in the formation of the complex between Class II Major Histocompatibility Complex molecules and antigenic peptides, which are essential for establishing an adaptive immunological response, were analyzed in the ...
William A Agudelo +5 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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