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Abstract Complex quantum simulation workflows are often hindered by incompatible wavefunction representations adopted across different algorithmic frameworks. In particular, the mismatch between the first- and second-qua...

Sarfaraz K Niazi Department of Pharmaceutical Sciences, University of Illinois, Chicago, IL, 60612, USACorrespondence: Sarfaraz K Niazi, Email sniazi3@uic.eduAbstract: Quantum technologies—quantum computing, quantum se...

The purpose of this work was to investigate the interaction of graphene-like nanoclusters with fragments of polymers of the same nature, but of a slightly different structure, for example, polyethylene (PE) and polypropy...

We present HAlator, a fully automated quantum chemistry (QM) workflow for computing C–H hydricities and explore its potential in predicting the regioselectivity of electron-rich C–H functionalisation reactions. The w...

Abstract Quantum-mechanical simulations provide the most fundamental description of matter, yet their computational cost commonly limits applications to systems containing at most thousands of atoms. Here, we present an ...

The molecular structure and conformational properties of 2,2,2-trichloroethyl chloroformate, ClC(O)OCH2CCl3 were determined experimentally using gas-phase electron diffraction (GED) and theoretically based on quantum-che...

The Mapuche and their ancestors have used D. winteri in traditional medicine. In the present study, the essential oil extract of D. winteri leaves (DW_EO) were characterized chemically and biologically to evaluate its ph...

Placing a material inside an optical cavity can enhance transport of excitation energy by hybridizing excitons with confined light modes into polaritons, which have a dispersion that provides these light–matter quasi-p...

Collisional quenching of NO A 2 S+ (v = 0) by N2O and CO2 has been studied through measurements of vibrationally excited products by time resolved Fourier transform infrared emission. In both cases vibrationally excited ...

Abstract Ten novel trichothecene sesquiterpenoids including two new seco-trichothecenes, trichotheciumones A (1) and B (2), a new trichothecene sesquiterpenoid glycoside, trichothecinoside A (3), and seven new trichothec...

Students in A-Level and IB, and similar high-school curricula are expected to understand nucleophilic substitution mechanisms (SN1 and SN2), yet many rely on memorization because curricula do not provide a conceptual bri...

La química y la física son disciplinas científicas que abarcan un conjunto específico de teorías, cada una de ellas con sus propios conceptos y leyes. Aunque ambas disciplinas mantienen un estrecho contacto en vario...

Accelerated molecular dynamics and quantum conductance calculations are employed to shed light onto the electrochemical properties of the Au|1,8-octanedithiol|Au junction. Widely different contact geometries with varying...

The spin trapping technique using 5,5-dimethyl-1-pyrroline-N-oxide (DMPO) was used to investigate the involvement of phosphate radicals in TiO2-photocatalyzed systems. A persistent (HO)2PO2–DMPO˙ adduct (aN = 14.6...

Rhodamine 6G (R6G) was adsorbed on cellulose microparticles and fluorescence quantum yields and decays were measured as a function of dye loading. Though no spectroscopic evidence of dye aggregation was found, a noticeab...