Browsing Chemistry Publications by Title
Now showing items 10-29 of 99
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Can Gap Tuning Schemes of Long-Range Corrected Hybrid Functionals Improve the Description of Hyperpolarizabilities?
(2014-09-02)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 ... -
Chemical physics of protein folding
(2012-10-30) -
Chiral plasmonics of self-assembled nanorod dimers
(2013-06-11)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 ... -
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. Circular ... -
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 ... -
Coevolutionary signals across protein lineages help capture multiple protein conformations
(2013)A long-standing problem in molecular biology is the determination of a complete functional conformational landscape of proteins. This includes not only proteins’ native structures, but also all their respective functional ... -
Coherent Fano resonances in a plasmonic nanocluster enhance optical four-wave mixing
(2013)Plasmonic nanoclusters, an ordered assembly of coupled metallic nanoparticles, support unique spectral features known as Fano resonances due to the coupling between their subradiant and superradiant plasmon modes. Within ... -
Competing mechanisms and scaling laws for carbon nanotube scission by ultrasonication
(2012-07-17)Dispersion of carbon nanotubes (CNTs) into liquids typically requires ultrasonication to exfoliate individuals CNTs from bundles. Experiments show that CNT length drops with sonication time (or energy) as a power law ... -
Cross-Linking Amine-Rich Compounds into High Performing Selective CO2 Absorbents
(2014)Amine-based absorbents play a central role in CO2 sequestration and utilization. Amines react selectively with CO2, but a drawback is the unproductive weight of solvent or support in the absorbent. Efforts have focused on ... -
Delivery of nanoparticles to brain metastases of breast cancer using a cellular Trojan horse
(2012)As systemic cancer therapies improve and are able to control metastatic disease outside the central nervous system, the brain is increasingly the first site of relapse. The blood–brain barrier (BBB) represents a major ... -
Directed motion of periodically driven molecular motors: A graph-theoretical approach
(2013-01-11)We propose a numerical algorithm for calculation of quantized directed motion of a stochastic system of interacting particles induced by periodic changes of control parameters on the graph of microstates. As a main ... -
Discrete Kinetic Models from Funneled Energy Landscape Simulations
(2012-12-12)A general method for facilitating the interpretation of computer simulations of protein folding with minimally frustrated energy landscapes is detailed and applied to a designed ankyrin repeat protein (4ANK). In the method, ... -
Distributed Cooperative Communications in Wireless Networks
(2005-01-01)The primary challenge in communication over wireless networks, unlike wireline networks, is the existence of interference and channel variations (fading). Having more users at higher data rates means that current ... -
Dye-Assisted Gain of Strongly Confined Surface Plasmon Polaritons in Silver Nanowires
(2014)Subwavelength confinement and active control of light is essential for nanoscale communication devices at visible frequencies that support large bandwidths.[1-5] Noble-metal nanostructures present an excellent platform for ... -
The Emergence of the Structure of the Molecule and the Art of Its Synthesis
(2013)At the core of the science of chemistry lie the structure of the molecule, the art of its synthesis, and the design of function within it. These attributes elevate chemistry to an essential, indispensable, and powerful ... -
The endeavor of total synthesis and its impact on chemistry, biology and medicine
(2014)The synthesis of urea in 1828 set in motion the discipline of organic synthesis in general and of total synthesis in particular, the art and science of synthesizing natural products, the molecules of living nature. Early ... -
Enhanced MRI relaxivity of Gd3+-based contrast agents geometrically confined within porous nanoconstructs
(2012)Gadolinium chelates, which are currently approved for clinical MRI use, provide relaxivities well below their theoretical limit, and they also lack tissue specificity. Recently, the geometrical confinement of Gd3+-based ... -
Equilibrium at the edge and atomistic mechanisms of graphene growth
(2012-09-18)The morphology of graphene is crucial for its applications, yet an adequate theory of its growth is lacking: It is either simplified to a phenomenological-continuum level or is overly detailed in atomistic simulations, ...
