“…Their structural nature is identified with the aid of quantum mechanical calculations. Furthermore, the increased image resolution and enhanced image contrast at 120 kV enabled the detection of functional groups at the pore interfaces. …”
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“…Multireference quantum mechanical calculations give a non‐Aufbau orbital occupation for ferrocenium with small first excitation energy that agrees with the relatively large measured magnetic anisotropy for a transition metal S=1/2 system. …”
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“…This work not only delivers a clear reference of quantum mechanical accuracy for water flow in single-wall nanotubes but also provides detailed mechanistic insight into its radius and material dependence for future technological application.…”
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“…Here, we present a tailor‐made force field which is fully compatible to an earlier developed GaN model, thus bridging the analyses of Ga(3+) ions in ammonia solution with the aggregation of [Ga(x)(NH)(y)(NH(2))(z)](+3x−2y−z) precursors and the modelling of GaN crystals. For this, quantum mechanical characterization of a series of Ga‐coordination clusters is used for parameterization and benchmarking the generalized amber force field (GAFF2) and tailor‐made refinements needed to achieve good agreement of both structural features and formation energy, respectively. …”
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“…Finally, on the basis of a thorough analysis at the quantum mechanical level of theory on a series of guanine assemblies, we demonstrate how a valence tautomerism, triggered by a coordination of cations, initiates the process of G-quadruplex folding, and we propose a sequential folding mechanism, otherwise dictated by the cancellation of the dipole moments on guanines.…”
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“…The statistically representative configurations from these simulations, studied with quantum mechanical calculations, allow us to gain insights onto the chemophysical interactions at the surface–solvent interface. …”
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“…The bacterial enzyme class of β-lactamases are involved in benzylpenicillin acylation reactions, which are currently being revisited using hybrid quantum mechanical molecular mechanical (QM/MM) chain-of-states pathway optimizations. …”
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“…The photocascade pathways of these natural products and mechanistic rationale via intramolecular triplet energy transfer are revealed by quantum mechanical calculations. Most notably, ultraviolet light–driven transannular and stereoselective C → C 1,4-acyl migration is first found as a photochemical approach, particularly for LSSR of natural products. …”
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“…Through mutagenesis studies and deuterium exchange experiments, we identify a unique proton exchange mechanism at the α-carbon of the o-hydroxylated trans-hydroxycinnamoyl-CoA substrates during the catalytic cycle of COSY. Quantum mechanical cluster modeling and molecular dynamics further support this key mechanism for lowering the activation energy of the rate-limiting trans-to-cis isomerization step in coumarin production. …”
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“…Moreover, their absolute configurations were determined by a combination of quantum mechanical-nuclear magnetic resonance (QM-NMR) approach, modified Mosher’s method, and X-ray diffraction analysis. …”
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“…Finally, magnetism due to localized magnetic moments is treated both phenomenologically and quantum mechanically. The text provides ample material for upper-level undergraduate and graduate courses. …”
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“…Chemical graph theory provides simple descriptive interpretations of complicated quantum mechanical calculations and is, thereby, in-itself-by-itself an important discipline of study.…”
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“…Contemporary devices often have feature sizes so small that they no longer operate within the familiar traditional framework, and hot electron or even quantum­ mechanical models are required. The need for accurate and efficient models suitable for computer aided design has increased with the demand for a wider range of integrated devices for operation at microwave, millimetre and optical frequencies. …”
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“…As it is the wave character of electrons which is strongly emphasized in these phenomena one's attention is quite naturally directed to the field of optics in which the above quantum-mechanical notions all seem to have their direct classical wavemechanical counterparts. …”
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“…The discussion of theoretical approaches covered the range from complete ab initio studies with a rig­ orous quantum mechanical treatment of the dynamics to the empirical determination of potential energy surfaces and a classical mechanical treatment of the dynamics. …”
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“…This workshop addresses the last developpements in WDM, including its distribution function and equation of state, the quantum mechanical framework to galaxy structure reproducing in particular the observed galaxy cores and their sizes and the dwarf galaxies. …”
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“…This course-based primer offers readers a concise introduction to the description of quantum mechanical systems with infinitely many degrees of freedom – and quantum spin systems in particular – using the operator algebraic approach. …”
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“…QIP science and technologies aim to accomplish unprecedented performance in computation, communications, simulations, and sensing by exploiting the infinite capacity of parallelism, coherence, and entanglement as governing quantum mechanical principles. For the last several decades, quantum computing has reached to the technology readiness level 5, where components are integrated to build mid-sized commercial products. …”
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“…As a first step toward why Mn and not Fe is employed by Nature in the water oxidation catalyst, we investigated the Fe(4)CaO(5) cluster in the PSII protein environment using a quantum mechanical/molecular mechanical (QM/MM) approach, assuming an equivalence between Mn(III/IV) and Fe(II/III). …”
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“…The origin of genetic coding is characterised as an event of cosmic significance in which quantum mechanical causation was transcended by constructive computation. …”
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