12 research outputs found
Seniority Number in Valence Bond Theory
In
this work, a hierarchy of valence bond (VB) methods based on
the concept of seniority number, defined as the number of singly occupied
orbitals in a determinant or an orbital configuration, is proposed
and applied to the studies of the potential energy curves (PECs) of
H<sub>8</sub>, N<sub>2</sub>, and C<sub>2</sub> molecules. It is found
that the seniority-based VB expansion converges more rapidly toward
the full configuration interaction (FCI) or complete active space
self-consistent field (CASSCF) limit and produces more accurate PECs
with smaller nonparallelity errors than its molecular orbital (MO)
theory-based analogue. Test results reveal that the nonorthogonal
orbital-based VB theory provides a reverse but more efficient way
to truncate the complete active Hilbert space by seniority numbers
Visualization 1: Design of a superoscillatory lens for a polarized beam
Structures of the SOLs in Figure 2. Originally published in JOSA B on 01 August 2015 (josab-32-8-1731
Visualization 2: Design of a superoscillatory lens for a polarized beam
Structures of the SOLs in Table 1. Originally published in JOSA B on 01 August 2015 (josab-32-8-1731
Biocompatible, Functional Spheres Based on Oxidative Coupling Assembly of Green Tea Polyphenols
Green
luminescent, monodisperse, smooth, porous and hollow spheres
were simply prepared by Cu<sup>2+</sup> and temperature mediated oxidative
coupling assembly of green tea polyphenols in water. These polymeric
tea polyphenol spheres are GSH responsive, acid resistant but alkali-responsive,
ideally used as platform for controlled delivery of functional guests
Relationship between ecosystem coordination and health assessment.
<p>Relationship between ecosystem coordination and health assessment.</p
Contributions of ecosystem structure and services to coordination.
<p>Contributions of ecosystem structure and services to coordination.</p
Trends of ecosystem health index in the Pearl River Estuary.
<p>(a) the ecosystem variability indexes from 1980 to 2005, (b) the ecosystem variability indexes from 2005 to 2009, (c) the ecosystem health index from 1980 to 2009.</p
Media 1: Fractional second-harmonic Talbot effect
Originally published in Optics Letters on 15 February 2012 (ol-37-4-689
Figures S1 - S5 from Preparation of core–shell structured CaCO<sub>3</sub> microspheres as rapid and recyclable adsorbent for anionic dyes
N<sub>2</sub> adsorption/desorption isotherms and pore-size distribution (inset) of the obtained core-shell structured CaCO<sub>3</sub> MSs; TG analysis of Hesp (a), pure CaCO<sub>3</sub> without Hesp and the obtained core-shell structured CaCO<sub>3</sub> MSs (b).; SEM image of the CaCO<sub>3</sub> MSs after 5 recycling experiments.; N<sub>2</sub> adsorption/desorption isotherms and pore-size distribution (inset) of the CaCO<sub>3</sub> MSs after 5 recycling experiments.; Three-dimensional histogram of the dye adsorption efficiency on the CaCO<sub>3</sub> MSs in 6-10th cycles of the adsorption-desorption