“…While the PCgrades and PCspairs include general and statistical information in physicochemical properties in single and pairwise amino acids respectively, the 3D-SPIEs include specific and quantum–mechanical information with parameterized quantum mechanical calculations (FMO2-DFTB3/D/PCM). …”
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“…Application of the quantum mechanical version of the Franck–Condon principle does not involve precise specification of nuclear positions before, after, or during an electronic transition. …”
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“…Importantly, imidyl radical delocalization onto the mesityl ring significantly increased the stability of 2 and reduced its reactivity toward potential hydrogen atom transfer (HAT) reagents. In contrast, quantum mechanical calculations of 3′ revealed that the radical was solely localized on the imidyl N, leading to a high reactivity toward the proximal C–H bond of the N((t)Bu)Dipp(−) ligand.…”
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“…The undulations present in P(E) from the quantum mechanical treatment can be related to stabilization of the intermediate CO(2) complex with lifetimes on the 0.05 ps time scale. …”
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“…Foundational to the rational design of efficient, selective CO(2)RR electrocatalysts is mechanistic analysis of the best metal catalyst thus far identified, namely, copper (Cu), via quantum mechanical computations to complement experiments. …”
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“…Discrepancies between computed and experimental shifts when using continuum solvent models like COSMO or force‐field‐based descriptions like the 3D‐RISM‐SCF model show specific orbital interactions that require a quantum‐mechanical treatment of the solvent molecules. This is confirmed by orbital analyses of the shielding constants, while less negatively charged fluorine atoms (e. g., in [EF(4)](−)) do not require such quantum‐mechanical treatments to achieve reasonable accuracy. …”
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“…To interpret the dominant formation of (E)-hydrazone derivatives rather than (Z)-isomers, PM3 semiempirical quantum mechanic calculations were carried out which indicated that the (E)-isomers had the lower heats of formation.…”
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“…Mechanisms for cis–trans-isomerization of silybin are proposed and supported by quantum mechanical calculations.…”
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“…The paper reports on the application of experimental spectroscopic measurements (IR and NMR) and quantum-mechanical calculations for investigations of the proton transfer processes, the potential energy curves, tautomeric equilibrium, aromaticity etc. …”
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“…Mechanistic and quantum mechanical calculations support an autoinduced catalytic cycle for the hydrogenation with chloride acting as unusual Lewis base for FLP‐mediated H(2)‐activation.…”
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“…[Image: see text] Herein, we report the synthesis of highly reduced bipyridyl magnesium complexes and the first example of a stable organic magnesium electride supported by quantum mechanical computations and X-ray diffraction. These complexes serve as unconventional homogeneous reductants due to their high solubility, modular redox potentials, and formation of insoluble, non-coordinating byproducts. …”
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“…The dynamics of the heavy quark is given exactly by a quantum mechanical path integral that is calculated in this paper in the Euclidean space-time using numerical Monte Carlo techniques. …”
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“…This scheme requires only one susceptibility tensor describing electric and magnetic polarizations together with their mutual interference. The quantum mechanical expression of the susceptibility covers both chiral and achiral symmetry. …”
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“…This book surveys results about the quantum mechanical many-body problem of the Bose gas that have been obtained by the authors over the last seven years. …”
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“…I will introduce a picture of non-perturbative effects that does not rely on the Euclidean path integral and answer these questions for a wide class of toy quantum mechanical models.…”
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“…Starting with the relevant basics of the SM, neutrinos are introduced, and the quantum mechanical effect of oscillations is explained in detail. …”
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“…The natural generalization of the quantum-mechanical N-particle wave function to relativistic space-time is a function of N space-time points, and thus of N time variables. …”
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“…--HTML--><h1>Abstract</h1> In this basic introduction to quantum computing, the underlying mathematical concepts will be presented together with quantum mechanical phenoma of interest such as superposition and entanglement in order to enable the understanding of basic quantum circuits. …”
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“…Alongside classical and quantum-mechanical models, the authors focus on important and current experimental techniques in quantum optics to provide an understanding of light, photons and laserbeams. …”
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“…We propose how to mimic these bio-inspired features in a quantum-mechanical formalism, which allows for an experimental implementation achievable with current quantum platforms. …”
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