In this work we present a detailed analysis of variational quantum phase estimation (VQPE), method based on real-time evolution for ground- and excited-state near-term hardware. We derive the theoretical ground which approach stands, demonstrate that it provides one most compact expansions to date solving strongly correlated Hamiltonians, when starting from an appropriate reference state. At ce...

vascular endothelial growth factor receptor-2 (vegfr-2); a cell surface receptor for vascular endothelial growth factors, is a key pharmacological target involved in the cell proliferation/angiogenesis. it has been revealed that vegfr-2 induces proliferation through activation of the extracellular signal-regulated kinases pathway. in this regard, targeting the vegfr-2 has been considered as an ...

Dye is the key to efficiency of harvesting solar energy in dye-sensitized cells (DSSCs). The dye performances such as light absorption, electron injection, and regeneration depend on molecule structure. To predict it, one needs compute optimized geometry, HOMO level, LUMO density distribution, gaps, dipole moment ground excited state. Chlorophyll-related chlorin porphyrin, well their κ2O,O’ com...

Microbial production and consumption of methane are widespread in natural artificial environments, with important economic climatic implications. Attempts to use the isotopic composition identify its sources complicated by incomplete understanding mechanisms variation methane’s composition. Knowledge equilibrium isotope fractionations among large organic intracellular intermediates microbial pa...

ion of two chlorides from 2 or 4 may provide simple, monocoordinate, low-valent Sn or Pb dications if the strongly Lewis basic nature of the metal center can be harnessed to partly relieve the electron deciency of such a dication. The greater extent of Pt–M (M1⁄4 Sn, Pb) s donation in 7a and 8a over that in 4 and 2might provide enough electronic stabilization to attenuate the reactivity of the...

Quantum chemical calculations at the BP86/def2-TZVPP level have been carried out for the donor-acceptor complexes [(PMe3)2(E2Hn)] for n = 4, 2, 0. The focus of this works lies on the E–E bonding situation. The electronic structure of the molecules was analyzed with the EDA-NOCV method and with NBO calculations. The EDA-NOCV analysis of the E–E interactions in [(PMe3)2(E2Hn)] (n = 4, 2, 0) provi...

In this work we report a new Hg(II) coordination compound [Hg(HL)(SCN)2], which was readily obtained from mixture of Hg(SCN)2 and N'-(1-(pyridin-2-yl)ethylidene)nicotinohydrazide (HL). The metal cation is chelated by the organic ligand in N,N',O tridentate manner through 2-Py amide nitrogen donors, carbonyl oxygen atom. sphere filled sulfur donors two thiocyanate anions, thus yielding pentacoor...

Open AccessCCS ChemistryCOMMUNICATION6 Jun 2022A Simple Approach to Achieve Organic Radicals with Unusual Solid-State Emission and Persistent Stability Xueqian Zhao†, Junyi Gong†, Parvej Alam, Chao Ma, Yanpei Wang, Jing Guo, Zebin Zeng, Zikai He, Herman H. Y. Sung, Ian D. Williams, Kam Sing Wong, Sijie Chen, Jacky W. Lam, Zheng Zhao Ben Zhong Tang Zhao† Department of Chemistry, Hong Kong Branch...

Hybrid propellants are of great interest in space propulsion for combining desirable characteristics of solid and liquid propulsion technologies: simplicity and operational readiness (from solid) with variable thrust and high performance (from liquid), minimizing the disadvantages associated with each one. However, a hybrid propulsion was always limited to the low rate of burning of its solid f...