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Showing 1 to 7 of 7 for “"Electronic Polarization"”.
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Theory of electronic polarization and localization in insulators with applications to solid hydrogen
Submitted by William Weathers (weathrs2@illinois.edu) on 2012-05-30T21:08:19Z No. of bitstreams: 1 2000_souza.pdf: 10004108 bytes, checksum: 716e69c528de1e1ef2750ab5b725bb5d (MD5)
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Multiscale Modeling of Electronic Polarization Effects in Interfacial Thermodynamics and Nanoscale Transport Phenomena
… fields which can in turn result in a significant electronic polarization of the solid. However, a fundamental understanding of the role of electronic polarization effects on interfacial thermodynamics and nanoscale transport has been largely lacking. Moreover, due to the vectorial nature of the …
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Spectra at speed: neural force fields for IR spectroscopy in ionic liquids
… effects, long-range correlations, or electronic polarization. Furthermore, accurate IR predictions require precise dipole moments, which are commonly estimated from arbitrary, method-dependent partial charges. In this work, we address these challenges for a prototypical IL. First, for …
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Dynamics and Electrostatics of Membrane Proteins using Polarizable Molecular Dynamics Simulations
… efficiency has enabled the explicit modeling of polarization responses and charge distribution, enabling a deeper understanding of the electrostatics driving these processes. Through the use of the Drude FF, we study three specific model systems to understand where explicit polarization is …
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Investigating the Electrostatic Properties and Dynamics of Amyloidogenic Proteins with Polarizable Molecular Dynamics Simulations
… force field (FF), which explicitly represents electronic polarization allowing charge distributions to change in response to perturbations in local electric fields. This model allows us to describe the role charge plays on protein folding and stability and how perturbations to the charge state …
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Accurate Treatments of Electronic Correlation: Phase Transitions in an Idealized 1D Ferroelectric and Modelling Experimental Quantum Dots
… A new many-body berry's phase formulation of the electronic polarization and localization is used in conjunction with QMC to analyze whether a bond order phase exists between the customary band and Mott insulating phases. The bond order and bond order correlation functions are measured to …
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Polarizable Simulations of the bcl-2 DNA G-Quadruplex and FMRP RNA G-Quadruplex:Duplex Junction Binding Protein
A G-quadruplex (GQ) is a type of noncanonical nucleic acid structure that can form in regions of nucleic acids rich in guanine nucleotides. The guanine bases form a square planar conformation via Hoogsteen hydrogen bonding. These stacked tetrads have inward-facing carbonyl oxygens, facilitating the …