Browsing Chemistry Publications by Title
Now showing items 43-62 of 403
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Can Gap Tuning Schemes of Long-Range Corrected Hybrid Functionals Improve the Description of Hyperpolarizabilities?
(2014)Long-range corrected hybrid density functionals (LC-DFT), with range separation parameters optimally tuned to obey Koopmans' theorem, are used to calculate the first-order hyperpolarizabilities of prototypical charge-transfer ... -
Can Short- and Middle-Range Hybrids Describe the Hyperpolarizabilities of Long-Range Charge-Transfer Compounds?
(2014)The hyperpolarizabilities of five prototypical and four recently synthesized long-range charge-transfer (CT) organic compounds are calculated using short- and middle-range (SR and MR) hybrid functionals. These results are ... -
Capturing static and dynamic correlations by a combination of projected Hartree-Fock and density functional theories
(2013)This paper explores the possibility of combining projected Hartree-Fock and density functional theories for treating static and dynamic correlations in molecular systems with mean-field computational cost. The combination ... -
Carbon nanotube fiber terahertz polarizer
(2016)Conventional, commercially available terahertz (THz) polarizers are made of uniformly and precisely spaced metallic wires. They are fragile and expensive, with performance characteristics highly reliant on wire diameters ... -
Carboxylation and Decarboxylation of Aluminum Oxide Nanoparticles Using Bifunctional Carboxylic Acids and Octylamine
(2016)The carboxylation of alumina nanoparticles (NPs), with bifunctional carboxylic acids, provides molecular anchors that are used for building more complexed structures via either physisorption or chemisorption. Colloidal ... -
Carboxylation and Decarboxylation of Aluminum Oxide Nanoparticles Using Bifunctional Carboxylic Acids and Octylamine
(2016)The carboxylation of alumina nanoparticles (NPs), with bifunctional carboxylic acids, provides molecular anchors that are used for building more complexed structures via either physisorption or chemisorption. Colloidal ... -
Catalyst Residue and Oxygen Species Inhibition of the Formation of Hexahapto-Metal Complexes of Group 6 Metals on Single-Walled Carbon Nanotubes
(2017)The reaction of Group 6 metals with SWCNT has the potential to bridge the resistive SWCNT…SWCNT junctions by the formation of “Cr(SWCNT)2” complexes analogous to Cr(C6H6)2. This study reports that the formation of such ... -
Characterization of a novel MR-detectable nanoantioxidant that mitigates the recall immune response
(2016)In many human diseases, the presence of inflammation is associated with an increase in the level of reactive oxygen species (ROS). The resulting state of oxidative stress is highly detrimental and can initiate a cascade ... -
Charge Transfer Plasmons: Optical Frequency Conductances and Tunable Infrared Resonances
(2015)A charge transfer plasmon (CTP) appears when an optical-frequency conductive pathway between two metallic nanoparticles is established, enabling the transfer of charge between nanoparticles when the plasmon is excited. ... -
Charge-Dependent Transport Switching of Single Molecular Ions in a Weak Polyelectrolyte Multilayer
(2014)The tunable nature of weak polyelectrolyte multilayers makes them ideal candidates for drug loading and delivery, water filtration, and separations, yet the lateral transport of charged molecules in these systems remains ... -
Charged iodide in chains behind the highly efficient iodine doping in carbon nanotubes
(2017)The origin of highly efficient iodine doping of carbon nanotubes is not well understood. Relying on first-principles calculations, we found that iodine molecules (I2) in contact with a carbon nanotube interact to form ... -
Chemical physics of protein folding
(2012-10-30) -
Chiral and Achiral Nanodumbbell Dimers: The Effect of Geometry on Plasmonic Properties
(2016)Metal nanoparticles with a dumbbell-like geometry have plasmonic properties similar to those of their nanorod counterparts, but the unique steric constraints induced by their enlarged tips result in distinct geometries ... -
Chiral plasmonics of self-assembled nanorod dimers
(2013)Chiral nanoscale photonic systems typically follow either tetrahedral or helical geometries that require four or more different constituent nanoparticles. Smaller number of particles and different chiral geometries taking ... -
Chiral templating of self-assembling nanostructures by circularly polarized light
(2015)The high optical and chemical activity of nanoparticles (NPs) signifies the possibility of converting the spin angular momenta of photons into structural changes in matter. Here, we demonstrate that illumination of dispersions ... -
Circular Differential Scattering of Single Chiral Self-Assembled Gold Nanorod Dimers
(2015)Circular dichroism spectroscopy is essential for structural characterization of proteins and chiral nanomaterials. Chiral structures from plasmonic materials have extraordinary strong circular dichroism effects compared ... -
Circular polarization dependent cyclotron resonance in large-area graphene in ultrahigh magnetic fields
(2012)Using ultrahigh magnetic fields up to 170 T and polarized midinfrared radiation with tunable wavelengths from 9.22 to 10.67 μm, we studied cyclotron resonance in large-area graphene grown by chemical vapor deposition. ... -
Citrate-Capped Gold Nanoparticle Electrophoretic Heat Production in Response to a Time-Varying Radio-Frequency Electric Field
(2012)The evaluation of heat production from gold nanoparticles (AuNPs) irradiated with radio-frequency (RF) energy has been problematic due to Joule heating of their background ionic buffer suspensions. Insights into the physical ... -
Cluster-based mean-field and perturbative description of strongly correlated fermion systems: Application to the one- and two-dimensional Hubbard model
(2015)We introduce a mean-field and a perturbative approach, based on clusters, to describe the ground state of fermionic strongly correlated systems. In the cluster mean-field approach, the ground-state wave function is written ... -
CO2 Adsorption by para-Nitroaniline Sulfuric Acid-Derived Porous Carbon Foam
(2016)The expansion product from the sulfuric acid dehydration of para-nitroaniline has been characterized and studied for CO2 adsorption. The X-ray photoelectron spectroscopy (XPS) characterization of the foam indicates that ...
