“…The catalytic activity of both the monomeric and the dimeric forms of Zeise’s salt has been studied by applying the high-level quantum mechanical method. Results from this investigation reveal that the reaction goes favorably under the catalysis of the dimeric form of Zeise’s salt. …”
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“…Despite decades of research, the mechanism of anesthetic-induced unconsciousness remains incompletely understood, with some advocating for a quantum mechanical basis. Despite associations between general anesthesia and changes in physical properties such as electron spin, there has been no empirical demonstration that general anesthetics are capable of functional quantum interactions. …”
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“…Our work indicates how additional bands can be exploited to tease out the effect of often subtle quantum mechanical geometric phases.…”
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“…Here we explore experimentally the thermal consequences, and observe an additional quantum mechanism of electronic heat transport. The investigated, broadly tunable test-bed circuit is composed of a micron-scale metallic node connected to one electronic channel and a resistance. …”
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“…The AC electrical conductivity is associated with quantum mechanical tunneling of electrons and related to the transfer of charge carriers between Fe(2+) and Fe(3+) ions. …”
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“…In 1952, Mulliken proposed a quantum-mechanical theory to rationalize the formation of such colored EDA complexes. …”
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“…The key factors affecting diffusion are the balance of water-water versus water-surface bonding and the ease with which hydrogen-bond exchange can occur (either through a classical over-the-barrier process or through quantum-mechanical tunnelling). We anticipate that the insights gained will be useful for understanding future experiments on the diffusion and clustering of hydrogen-bonded adsorbates.…”
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“…In a classical theory, in which all observables commute, our quasiprobability distribution is real and nonnegative. In a quantum-mechanically noncommuting theory, nonclassicality manifests in negative or nonreal quasiprobabilities. …”
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“…The study is based on X-ray crystallographic data and quantum mechanical calculations using the enzyme acetylcholinesterase and selected inhibitory ligands as a model system. …”
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“…The bulk photovoltaic effect (BPVE) is a mechanism of recent focus for novel solar cells that exceed the power conversion efficiency of p–n junction solar cells because of the quantum mechanical effect to generate photocurrent known as shift current. …”
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“…The discovery of materials is increasingly guided by quantum‐mechanical crystal‐structure prediction, but the structural complexity in bulk and nanoscale materials remains a bottleneck. …”
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“…Here, we show that a universally applicable force field for phosphorus can be created by machine learning (ML) from a suitably chosen ensemble of quantum-mechanical results. Our model is fitted to density-functional theory plus many-body dispersion (DFT + MBD) data; its accuracy is demonstrated for the exfoliation of black and violet phosphorus (yielding monolayers of “phosphorene” and “hittorfene”); its transferability is shown for the transition between the molecular and network liquid phases. …”
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“…The hallmark of superconductivity is the rigidity of the quantum-mechanical phase of electrons, responsible for superfluid behavior and Meissner effect. …”
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“…The main mechanism of radical action, HAT, SET-PT, and SPLET were examined and found to be the preference of HAT and SPLET respectively in the gas phase and ethanol medium. The computed quantum mechanical atom in molecule (QTAIM) parameters; the intramolecular H-bonding, Noncovalent interactions, aromaticity also acted as pillars to supports the activity of compounds. …”
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“…The structure shows a trimer of alpha–beta sandwiches similar to the GlnB-like superfamily, with active sites formed at the trimer interfaces. Quantum-mechanical calculations, thin-layer chromatography, and nuclear magnetic resonance spectroscopy demonstrate that this family of enzymes are not hydrolases but lyases forming MTA and L-homoserine lactone in a unimolecular reaction mechanism. …”
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“…Tuning emission color of molecular fluorophores is of fundamental interest as it directly reflects the manipulation of excited states at the quantum mechanical level. Despite recent progress in molecular design and engineering on single fluorophores, a systematic methodology to obtain multicolor emission in aggregated or solid states, which gives rise to practical implications, remains scarce. …”
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“…We identified an excited state absorption from upper and lower polaritons to a state at the energy of the second cavity mode. Quantum mechanical calculations of the many-molecule energy structure of cavity polaritons suggest assignment of this state as a two-particle polaritonic state with optically allowed transitions from the upper and lower polaritons. …”
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“…The restrained electrostatic potential (RESP) approach is a highly regarded and widely used method of assigning partial charges to molecules for simulations. RESP uses a quantum-mechanical method that yields fortuitous overpolarization and thereby accounts only approximately for self-polarization of molecules in the condensed phase. …”
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“…[Image: see text] In this study, we develop a reactive force field (ReaxFF) for a Si/O/H/F system to perform etching simulations of SiO(2) with an HF etchant. Quantum mechanical (QM) training sets from density functional theory calculations, which contain structures of reactant/product and energies with bond dissociation, valence angle distortions, and reactions between SiO(2) clusters and SiO(2) slab with HF gases, are used to optimize the ReaxFF parameters. …”
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“…One of these conformers interconverts due to quantum mechanical tunneling with a half‐life of 30–45 min in both matrix materials at 3 and 20 K. …”
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