Demonstration of the Effectiveness of the Cascaded Variational Quantum Eigensolver Using the Jastrow Ansatz for Molecular Calculations.

We demonstrate how the cascaded variational quantum eigensolver (CVQE) can be applied to study molecular systems for the family of Jastrow ansatzes. Specifically, we applied CVQE to the water molecule. We find that CVQE has a number of advantages.

Insertion of the Liquid Crystal 5CB into Monovacancy Graphene.

Interfacial interactions between liquid crystal (LC) and two-dimensional (2D) materials provide a platform to facilitate novel optical and electronic material properties. These interactions are uniquely sensitive to the local energy landscape of the atomically thick 2D surface, which can be strongly influenced by defects that are introduced, either by design or as a byproduct of fabrication processes. Herein, we present density functional theory (DFT) calculations of the LC mesogen 4-cyan-4'-pentylbiphenyl (5CB) on graphene in the presence of a monovacancy (MV-G).

Synthesis, structure, and theoretical studies of a calcium complex of a unique dianion derived from 1-methyl-pyrrolidin-2-one.

The title compound, -poly[[tetra-kis-(1-methyl-pyrrolidin-2-one-κ)calcium(II)]-μ-()-1,1'-dimethyl-2,2'-dioxo-1,1',2,2'-tetra-hydro-[3,3'-bipyrrolyl-idene]-5,5'-bis-(thiol-ato)-κ :'], [Ca(CHNOS)(CHNO)] , , crystallizes in the triclinic space group . The crystal studied was twinned by non-merohedry two different twofold operations, about the normals to (001) and (10), giving four twin domains with refined occupancies of 0.412 (4), 0.

Thermotropic liquid crystal (5CB) on two-dimensional materials.

We present ground-state electronic properties of the liquid crystal 4-cyano-4^{'}-pentylbiphenyl (5CB) on the two-dimensional materials monolayer graphene, hexagonal boron nitride, and phosphorene. Our density functional theory results show that the physisorption is robust on all surfaces with the strongest binding of 5CB on phosphorene. All surfaces exhibit flexural distortion, especially monolayer graphene and hexagonal boron nitride.