Zhong‐hua Cui
YOU?
Author Swipe
View article: Integrating the Substituent Effect into the Wade–Mingos Rules for Dicarboranes
Integrating the Substituent Effect into the Wade–Mingos Rules for Dicarboranes Open
This work revisits the Wade–Mingos (W–M) rules in carborane chemistry by showing that substituent effects, rather than skeletal electron pairs alone, determine ground‐state architectures. We performed high‐throughput computational analysis…
View article: Planar Tetracoordinate Silicon in Si<sub>3</sub>Cu<sub>3</sub><sup>−</sup> Cluster
Planar Tetracoordinate Silicon in Si<sub>3</sub>Cu<sub>3</sub><sup>−</sup> Cluster Open
Photoelectron spectroscopy and theoretical calculations have identified the global minimum structure of the 16‐valence electron Si 3 Cu 3 − cluster, which features a planar tetracoordinate silicon (ptSi) in a rhombic arrangement. The Si 3 …
View article: Planar Tetracoordinate Silicon in Si<sub>3</sub>Cu<sub>3</sub><sup>−</sup> Cluster
Planar Tetracoordinate Silicon in Si<sub>3</sub>Cu<sub>3</sub><sup>−</sup> Cluster Open
Photoelectron spectroscopy and theoretical calculations have identified the global minimum structure of the 16‐valence electron Si 3 Cu 3 − cluster, which features a planar tetracoordinate silicon (ptSi) in a rhombic arrangement. The Si 3 …
View article: Preparation of biochar from co-pyrolysis of carbide slag and swine manure for adsorption of heavy metal cadmium
Preparation of biochar from co-pyrolysis of carbide slag and swine manure for adsorption of heavy metal cadmium Open
Carbide slag residue is an alkaline waste rich in calcium, typically managed through open-air storage, sun-drying, or landfilling. These disposal methods not only increase costs and land use but also severely pollute soil, water bodies, an…
View article: Exploring the Use of “Honorary Transition Metals” To Push the Boundaries of Planar Hypercoordinate Alkaline-Earth Metals
Exploring the Use of “Honorary Transition Metals” To Push the Boundaries of Planar Hypercoordinate Alkaline-Earth Metals Open
The quest for planar hypercoordinate atoms (phA) beyond six has predominantly focused on transition metals, with dodecacoordination being the highest reported thus far. Extending this bonding scenario to main-group elements, which typicall…
View article: Multiple Bonding in AeN<sup>−</sup> (Ae=Ca, Sr, Ba)
Multiple Bonding in AeN<sup>−</sup> (Ae=Ca, Sr, Ba) Open
Quantum chemical calculations using ab initio methods at the MRCI+Q(8,9)/def2‐QZVPPD and CCSD(T)/def2‐QZVPPD levels as well as using density functional theory are reported for the diatomic molecules AeN − (Ae=Ca, Sr, Ba). The anions CaN − …
View article: MB<sub>16</sub><sup>−</sup> (M=Sc, Y, La): Perfect Bowl‐Like Boron Clusters
MB<sub>16</sub><sup>−</sup> (M=Sc, Y, La): Perfect Bowl‐Like Boron Clusters Open
The introduction of transition‐metal doping has engendered a remarkable array of unprecedented boron motifs characterized by distinctive geometries and bonding, particularly those heretofore unobserved in pure boron clusters. In this study…
View article: Analysis of the Unusual Chemical Bonds and Dipole Moments of AeF<sup>−</sup> (Ae=Be−Ba): A Lesson in Covalent Bonding
Analysis of the Unusual Chemical Bonds and Dipole Moments of AeF<sup>−</sup> (Ae=Be−Ba): A Lesson in Covalent Bonding Open
Quantum chemical calculations of the anions AeF − (Ae=Be−Ba) have been carried out using ab initio methods at the CCSD(T)/def2‐TZVPP level and density functional theory employing BP86 with various basis sets. The detailed bonding analyses …
View article: Unusual quadruple bonds featuring collective interaction-type σ bonds between first octal-row atoms in the alkaline-earth compounds AeOLi <sub>2</sub> (Ae = Be–Ba)
Unusual quadruple bonds featuring collective interaction-type σ bonds between first octal-row atoms in the alkaline-earth compounds AeOLi <sub>2</sub> (Ae = Be–Ba) Open
The bonding analysis suggest that the title compounds have three dative bonds due to triple AeOLi 2 backdonation and one unusual Ae→OLi 2 σ donation which leads to quadruple bonds AeOLi 2 for all systems even for the lightest species with …
View article: B<sub>7</sub>Be<sub>6</sub>B<sub>7</sub>: A Boron‐Beryllium Sandwich Complex
B<sub>7</sub>Be<sub>6</sub>B<sub>7</sub>: A Boron‐Beryllium Sandwich Complex Open
Planar boron clusters have often been regarded as “π‐analogous” to aromatic arenes because of their similar delocalized π‐bonding. However, unlike arenes such as C 5 H 5 − and C 6 H 6 , boron clusters have not previously shown the ability …
View article: B<sub>7</sub>Be<sub>6</sub>B<sub>7</sub>: A Boron‐Beryllium Sandwich Complex
B<sub>7</sub>Be<sub>6</sub>B<sub>7</sub>: A Boron‐Beryllium Sandwich Complex Open
Planar boron clusters have often been regarded as “π‐analogous” to aromatic arenes because of their similar delocalized π‐bonding. However, unlike arenes such as C 5 H 5 − and C 6 H 6 , boron clusters have not previously shown the ability …
View article: Distinct Associations Between Postdischarge Cognitive Change Patterns and 1-year Outcomes in Patients Hospitalized for Heart Failure
Distinct Associations Between Postdischarge Cognitive Change Patterns and 1-year Outcomes in Patients Hospitalized for Heart Failure Open
Acute HF substantially affects short-term cognition. Patients who have developed new-onset cognitive impairment have an increased risk of adverse outcomes. Monitoring cognition is necessary, particularly in high-risk patients.
View article: CCDC 2157711: Experimental Crystal Structure Determination
CCDC 2157711: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Can anions possess bound doubly-excited electronic states?
Can anions possess bound doubly-excited electronic states? Open
Evolution of a doubly-excited state of an endocircular anion.
View article: Planar pentacoordinate s-block metals
Planar pentacoordinate s-block metals Open
Herein, we discuss the way to stabilize planar pentacoordinate s-block metal clusters, even in the absence of a delocalized π-bond.
View article: Correction: Structure and bonding of molecular stirrers with formula B<sub>7</sub>M<sub>2</sub><sup>−</sup> and B<sub>8</sub>M<sub>2</sub> (M = Zn, Cd, Hg)
Correction: Structure and bonding of molecular stirrers with formula B<sub>7</sub>M<sub>2</sub><sup>−</sup> and B<sub>8</sub>M<sub>2</sub> (M = Zn, Cd, Hg) Open
Correction for ‘Structure and bonding of molecular stirrers with formula B 7 M 2 − and B 8 M 2 (M = Zn, Cd, Hg)’ by Rui Yu et al. , Phys. Chem. Chem. Phys. , 2020, 22 , 12312–12320, https://doi.org/10.1039/D0CP01603A.
View article: Bonding situations in tricoordinated beryllium phenyl complexes
Bonding situations in tricoordinated beryllium phenyl complexes Open
The bonding situation in the tricoordinated beryllium phenyl complexes [BePh 3 ] − , [(pyridine)BePh 2 ] and [(trimethylsilyl‐ N ‐heterocyclic imine)BePh 2 ] is investigated experimentally and computationally. Comparison of the NMR spectro…
View article: E<sub>6</sub>C<sub>15</sub> (E = Si–Pb): polycyclic aromatic compounds with three planar tetracoordinate carbons
E<sub>6</sub>C<sub>15</sub> (E = Si–Pb): polycyclic aromatic compounds with three planar tetracoordinate carbons Open
A systematic exploration of the potential energy surface reveals two global minima with three planar tetra coordinate carbons (ptCs) and two global minima with three quasi-ptCs for E 6 C 15 (E = Si–Pb) combinations.
View article: A two-dimensional Be<sub>2</sub>Au monolayer with planar hexacoordinate s-block metal atoms: a superconducting global minimum Dirac material with two perfect Dirac node-loops
A two-dimensional Be<sub>2</sub>Au monolayer with planar hexacoordinate s-block metal atoms: a superconducting global minimum Dirac material with two perfect Dirac node-loops Open
A topological superconductor, named Be 2 Au monolayer, containing planar hexacoordinate s-block metal (Be and Au) atoms was theoretically designed by rationally assembling related clusters.
View article: Bare and ligand protected planar hexacoordinate silicon in SiSb<sub>3</sub>M<sub>3</sub><sup>+</sup> (M = Ca, Sr, Ba) clusters
Bare and ligand protected planar hexacoordinate silicon in SiSb<sub>3</sub>M<sub>3</sub><sup>+</sup> (M = Ca, Sr, Ba) clusters Open
The global minimum of SiSb 3 M 3 + (M = Ca, Sr, Ba) is a D 3h symmetric structure containing an elusive planar hexacoordinate silicon (phSi) atom. Most importantly, the phSi core remains intact in ligand protected environment as well.
View article: Planar Hexacoordinate Silicon
Planar Hexacoordinate Silicon Open
The occurrence of planar hexacoordination is very rare in cluster chemistry, particularly for main group elements. We report here a class of planar hexacoordinate silicon (phSi) in the global minimum isomer of SiE3M3+ (E = N, P, As, Sb; M …
View article: OsB9−: An Aromatic Osmium-Centered Monocyclic Boron Ring
OsB9−: An Aromatic Osmium-Centered Monocyclic Boron Ring Open
Transition-metal-centered monocyclic boron wheels are important candidates in the family of planar hypercoordinate species that show intriguing structure, stability and bonding situation. Through the detailed potential energy surface explo…
View article: Unexpected Charge Effects Strengthen π–Stacking Pancake Bonding
Unexpected Charge Effects Strengthen π–Stacking Pancake Bonding Open
Phenalenyls (PLYs) are important synthons in many functional and electronic materials, which often display favorable molecule-to-molecule overlap for electron or hole transport. They also serve as a prototype for π-stacking pancake bonding…
View article: Ferulic Acid Ameliorates Isoproterenol-Induced Heart Failure by Decreasing Oxidative Stress and Inhibiting Cardiocyte Apoptosis <i>via</i> Activating Nrf2 Signaling Pathway in Rats
Ferulic Acid Ameliorates Isoproterenol-Induced Heart Failure by Decreasing Oxidative Stress and Inhibiting Cardiocyte Apoptosis <i>via</i> Activating Nrf2 Signaling Pathway in Rats Open
Ferulic acid (FA) has potential therapeutic effects in multiple diseases including cardiovascular diseases. However, the effect and molecular basis of FA in heart failure (HF) has not been thoroughly elucidated. Herein, we investigated the…
View article: Planar Tetracoordinate Carbons in Allene-Type Structures
Planar Tetracoordinate Carbons in Allene-Type Structures Open
The exhaustive exploration of the potential energy surfaces of CE2M2 (E = Si-Pb, M = Li, and Na) revealed seven global minima containing a planar tetracoordinate carbon (ptC). The design was based on a π-localization strategy, resulting in…
View article: Planar Tetracoordinate Carbons in Allene-Type Structures
Planar Tetracoordinate Carbons in Allene-Type Structures Open
The exhaustive exploration of the potential energy surfaces of CE 2 M 2 (E = Si-Pb, M = Li, and Na) revealed seven global minima containing a planar tetracoordinate carbon (ptC). The design was based on a π-localization strategy, resulting…
View article: Planar tetracoordinate fluorine atoms
Planar tetracoordinate fluorine atoms Open
The first global minima with a planar tetracoordinate fluorine atom are introduced. Their stabilization depends mainly on subtle ionic interactions and an adequate cavity.
View article: Planar hexacoordinate gallium
Planar hexacoordinate gallium Open
A star-like texture containing a planar hexacoordinate gallium center is reported in the lowest energy isomer of the GaBe6Au 6 + cluster. High thermodynamic and kinetic stability of the title cluster makes it suitable candidate for experim…
View article: <i>GPNMB</i> contributes to a vicious circle for chronic obstructive pulmonary disease
<i>GPNMB</i> contributes to a vicious circle for chronic obstructive pulmonary disease Open
Osteoporosis (OP) is significant and debilitating comorbidity of chronic obstructive pulmonary disease (COPD). We hypothesize that genetic variance identified with OP may also play roles in COPD. We have conducted a large-scale relation da…
View article: Nonadiabatic Dynamics of Charge-Transfer States Using the Anthracene–Tetracyanoethylene Complex as a Prototype
Nonadiabatic Dynamics of Charge-Transfer States Using the Anthracene–Tetracyanoethylene Complex as a Prototype Open
Surface hopping quantum mechanical/molecular dynamics simulations have been performed for the tetracyanoethylene-anthracene complex to investigate the evolution of charge-transfer (CT) states after excitation into a locally excited (LE) st…