A5060336208- Topological Materials and Phenomena
- Advanced Chemical Physics Studies
- Covalent Organic Framework Applications
- Surface Chemistry and Catalysis
- Graphene research and applications
- Advanced Condensed Matter Physics
- Rare-earth and actinide compounds
- Crystallization and Solubility Studies
- Molecular Junctions and Nanostructures
- X-ray Diffraction in Crystallography
- Photoreceptor and optogenetics research
- Organic and Molecular Conductors Research
- Advanced Fluorescence Microscopy Techniques
- Porphyrin and Phthalocyanine Chemistry
- Electronic and Structural Properties of Oxides
- 2D Materials and Applications
- Catalysis and Oxidation Reactions
- MXene and MAX Phase Materials
- Synthesis and characterization of novel inorganic/organometallic compounds
- Bacterial biofilms and quorum sensing
- Iron-based superconductors research
- Chemical Reaction Mechanisms
- Hydrogen Storage and Materials
- Silicone and Siloxane Chemistry
- Topological and Geometric Data Analysis
North Carolina State University
2024
Princeton University
2021-2024
University of Colorado Boulder
2017-2023
University of Colorado System
2018-2023
Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry
2017-2019
University of Belgrade
1973-2018
Czech Academy of Sciences
2018
University of Colorado Denver
2018
Compounds featuring a kagome lattice are studied for wide range of properties, from localized magnetism to massless and massive Dirac Fermions. These properties come the symmetry lattice, which gives rise cones flat bands. However, not all compounds with sublattice show related it. We derive chemical rules predicting if low-energy physics material is determined by bands arising After sorting out known crystals into four groups, we use heuristics local explain additional conditions that need...
A procedure is described for unbiased identification of all π-electron chromophore pair geometry choices that locally maximize the rate conversion a singlet exciton into biexciton (triplet pair), using simplified version diabatic frontier orbital model fission (SF). The resulting approximate optimal geometries provide insight and are expected to represent useful starting points searches by more advanced methods. general illustrated on ethylenes as simplest system, but it applicable pairs...
The link between crystal and electronic structure is crucial for understanding structure-property relations in solid-state chemistry. In particular, it has been instrumental topological materials, where electrons behave differently than they would conventional solids. Herein, we identify 1D Bi chains as a structural motif of interest materials. We focus on Sm3ZrBi5, new quasi-one-dimensional (1D) compound the Ln3MPn5 (Ln = lanthanide; M metal; Pn pnictide) family that crystallizes P63/mcm...
Cation deintercalation with soft-chemical methods provides a route to synthesize new layered compounds emergent physical and chemical properties that are inaccessible by conventional high-temperature solid-state synthesis methods. One example is CrSe2, van der Waals (vdW) material promising as an air-stable two-dimensional (2D) magnet. has rarely been studied mechanistically, optimized reaction pathways yield high-quality materials often poorly understood. In this work, we perform detailed...
Two-dimensional materials have unusual properties and promise applications in nanoelectronics, spintronics, photonics, (electro)catalysis, separations, elsewhere. Most are inorganic their difficult to tune. Here we report the preparation of Zn porphene, a member previously only hypothetical organic metalloporphene family. Similar graphene, these also fully conjugated two-dimensional polymers, but composed fused metalloporphyrin rings. porphene is synthesized on water surface by oxidative...
Density functional theory calculations confirm that the simple explanation of origin striking conformational dependence σ-electron localization/delocalization in polysilanes offered by extremely Ladder C model is correct.
An intuitive explanation of the effects conformation (backbone dihedral angle) on electron delocalization in infinite saturated regular helices [(CH3)2]∞Si, [(CH3)2Ge]∞, [(CH3)2Sn]∞, and [(CH3)2Pb]∞ is offered terms simple Ladder C model confirmed by density functional theory calculations. The effective hole mass, which ranges from near zero to infinity as a function conformation, used measure degree relates chain length extension finite systems. position Fermi level reciprocal space has...
Abstract Van der Waals (vdW) materials are an indispensable part of functional device technology due to their versatile physical properties and ease exfoliating the low‐dimensional limit. Among all compounds investigated so far, search for magnetic vdW has intensified in recent years, fueled by realization magnetism 2D. However, metallic systems still uncommon. In addition, they rarely host high‐mobility charge carriers, which is essential requirement high‐speed electronic applications....
Conformational effects on the σ-electron delocalization in oligosilanes are addressed by Hartree-Fock and time-dependent density functional theory calculations (B3LYP, 6-311G**) at MP2 optimized geometries of permethylated uniformly helical linear (all-ω-Sin R2n+2 ) up to n=16 for backbone dihedral angles ω=55-180°. The extent σ is judged partition ratio highest occupied molecular orbital reflected dependence its shape energy UV absorption spectra n. results agree with known all-transoid...
1D charge transport offers great insight into strongly correlated physics, such as Luttinger liquids, electronic instabilities, and superconductivity. Although is observed in nanomaterials quantum wires, examples bulk crystalline solids remain elusive. In this work, it demonstrated that spin-orbit coupling (SOC) can act a mechanism to induce quasi-1D the Ln
Observations and computations both suggest that the extent conformational dependence of σ-electron delocalization in frontier molecular orbitals are quite different alkanes CnH2n+2 oligosilanes SinH2n+2, isosteric isoelectronic saturated chains built from carbon or silicon atoms, respectively. We find effects can be understood simple intuitive terms. There two modes delocalization, strongly conformation-sensitive skeletal through backbone X–X bonds (σ-conjugation σ-hyperconjugation) only...
Two-dimensional materials have unusual properties and promise applications in nanoelectronics, spintronics, photonics, (electro)catalysis, separations, elsewhere. Most are inorganic their difficult to tune. Here we report the preparation of Zn porphene, a member new organic metalloporphene family. Similar graphene, these also fully conjugated two-dimensional polymers, but composed fused metalloporphyrin rings. porphene is synthesized on water surface by oxidative polymerization Langmuir...
Abstract β‐Cyclodextrin (β‐CD) has been applied in various fields of drug formulation. Its presence powder Paracetamol (PAR) products prepared with different methods (kneading and spray drying) changes the morphology original drug. The product made by drying nearly isodimensional spherical particles, potentially better flowability than kneaded product. Spray PAR without β‐CD shows similar like a β‐CD, but particles show greater inclination to adhesion. results were obtained electron...
Two-dimensional (2D) organic materials offer atomic precision for optoelectronics and energy-efficient nanoelectronics, but most are not easily patterned tuned. The long-sought porphene [C20N4H2)∞, 1] has now been prepared in a hole-doped form from the zinc salt C20N4H12Zn (Zn-2) of porphyrin (C20N4H14, 2) by oxidative polymerization on aqueous surface accompanied loss ions. After hole removal excess reductant subphase, metal ions can be introduced to Zn-porphene, (C20N4Zn)∞ (Zn-1), or other...
Phyllobilins – important natural products derived from chlorophylls contain a characteristic conjugation in the southern rim, which is mimicked here synthetic analogue.
Flat bands that do not merely arise from weak interactions can produce exotic physical properties, such as superconductivity or correlated many-body effects. The quantum metric differentiate whether flat will result in physics are dangling bonds. A potential avenue for achieving involves leveraging geometrical constraints within specific lattice structures, the kagome lattice; however, materials often more complex. In these cases, geometry becomes a powerful indicator of nature with small...
Noncoplanar magnets are excellent candidates for spintronics. However, such materials difficult to find, and even more so intentionally design. Here, we report a chemical design strategy that allows us find series of noncoplanar magnets—Ln3Sn7 (Ln = Dy, Tb)—by targeting layered have decoupled magnetic sublattices with dissimilar single-ion anisotropies combining those square-net topological semimetal sublattice. Ln3Sn7 shows high carrier mobilities upwards 17,000 cm2 ⋅ V−1 s−1, hosts order....
Aqueous solubilization of porphyrins, often accomplished with appended polar aryl groups, can also be achieved symmetrically branched alkyl (i.e., swallowtail) groups terminated moieties. Here, carboxylic acids are employed as termini (versus prior phosphono- or phosphoester termini) in designs trans-AB-porphyrins bearing a single swallowtail group (A) trans-A2-porphyrins two groups. Variable-temperature 1H NMR studies (−60 to 97 °C) revealed that the 4-heptanedioic acid at meso-position...
Two-dimensional (2D) organic materials offer atomic precision for optoelectronics and energy-efficient nanoelectronics, but most are not easily patterned tuned. The long-sought porphene [C20N4H2)∞, 1] has now been prepared in a hole-doped form from the zinc salt C20N4H12Zn (Zn-2) of porphyrin (C20N4H14, 2) by oxidative polymerization on aqueous surface accompanied loss ions. After hole removal excess reductant subphase, metal ions can be introduced to Zn-porphene, (C20N4Zn)∞ (Zn-1, Figure...
The advent of material databases provides an unprecedented opportunity to uncover predictive descriptors for emergent properties from vast data space. However, common reliance on high-throughput ab initio necessarily inherits limitations such data: mismatch with experiments. On the other hand, experimental decisions are often guided by expert's intuition honed experiences that rarely articulated. We propose using machine learning "bottle" operational into quantifiable expertly curated...