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An optimized direct arylation polycondensation (DAP) protocol for the synthesis of a novel naphthalene diimide (NDI) 2,2'-bithiazole (2-BTz) copolymer (PNDI-2-BTz) is presented. The regioselective C-H activation of 2-BTz at the 5-positions…
This study evaluates the dissolution of the supported electrocatalysts Pd/C, PdSn/C, PdNb/C, and PdFe3O4/C during ethanol oxidation reaction for ADLFC applications. A scanning flow cell (SFC) coupled to an inductively coupled mass…
Nitrogen doping of the carbon is an important method to improve the performance and durability of catalysts for proton exchange membrane fuel cells by platinum-nitrogen and carbon-nitrogen bonds. This study shows that p-phenyl groups and…
The present work proposes an approach to obtain a basis-set correction based on density-functional theory (DFT) for the computation of molecular properties in wave-function theory (WFT). This approach allows one to accelerate the basis-set…
The proton-proton fusion reaction, $pp\to de^+\nu$, is studied in pionless effective field theory (EFT) with di-baryon fields up to next-to leading order. With the aid of the di-baryon fields, the effective range corrections are naturally…
The large bandgap and strong covalent bonds of hexagonal boron nitride (hBN) had long been thought to be chemically inert. Due to its inertness with saturated robust covalent bonds, the pristine 2D monolayer hBN cannot be functionalized for…
Converting earth-abundant dinitrogen into value-added chemical ammonia is a significant yet challenging topic. Electrocatalytic nitrogen reduction reaction (NRR), compared with conventional Haber-Bosch process, is an energy-saving and…
This project proposes to reuse the DAFNE accelerator complex for producing a high intensity (up to 10^10), high-quality beam of high-energy (up to 500 MeV) positrons for HEP experiments, mainly - but not only - motivated by light dark…
The density-functional based symmetry-adapted perturbation theory [SAPT(DFT)] has been applied to the argon, krypton, and benzene dimers. It is shown that--at a small fraction of computational costs--SAPT(DFT) can provide similar accuracies…
Graphene is thought to be a promising materials for many applications. However, pristine graphene is not suitable for most electrochemical devices, where defect engineering is crucial for its performance. We demonstrate how boron doping of…
We present analytic calculations and results from computational simulations showing that reaction-in-flight (RIF) neutrons act as a robust indicator for mixing of the ablator shell material into the fuel in DT capsules designed for the…
We employ first-principles density functional theory (DFT) calculations to investigate the structural, electronic, and catalytic properties of biphenylene supported on various metal substrates. The substrates considered are the (111)…
Silver-iron carbon nitride has been obtained by pyrolysis (under inert atmosphere) of silver hexacyanoferrate(II), precipitated on graphene nanoplatelets, and examined as electrocatalyst for oxygen reduction reaction in alkaline media in…
Multicomponent density functional theory (DFT) enables the consistent quantum mechanical treatment of both electrons and protons. A major challenge has been the design of electron-proton correlation functionals that produce even…
The efficient and cost-effective conversion of nitro compounds to amines is crucial for industrial processes and environmental remediation, highlighting the growing demand for earth-abundant metal-based catalysts. In this study, magnetic…
Using a first principles approach, we studied the hydrogen evolution reaction activity of newly synthesized biphenylene and B, N, P decorated biphenylene sheet. hydrogen evolution reaction activity of pristine biphenylene sheet is not…
Imidazoline-based nitroxide radicals are often used as spin probes for medium acidity and polarity in different systems. In this work, using the density functional theory (DFT) approach, we have studied how physico-chemical characteristics…
Based on combination of experimental measurements and first-principles calculations we report a novel carbon-based catalytic material and describe significant acceleration of the hydrogenation of magnesium at room temperature in presence of…
Ab-initio calculations based on density functional theory (DFT) have been performed to study the optical properties of pure graphene and have been compared to that of individual boron (B), nitrogen (N) and BN co-doped graphene sheet. The…
A new family of relaxor dielectrics with the tetragonal tungsten bronze structure (nominal composition Ba6M3+Nb9O30, M3+ = Ga, Sc or In) were studied using dielectric spectroscopy to probe the dynamic dipole response and correlate this with…