“…Structurally, their chemical structures and absolute configurations were determined by nuclear magnetic resonance (1D and 2D NMR), high resolution electrospray ionization mass spectroscopy (HR-ESI-MS), experimental and quantum mechanical nuclear magnetic resonance (QM-NMR) methods, Mosher's method and calculated electronic circular dichroism (ECD) experiments. …”
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“…Herein, we combine quantum-mechanical calculations of disaccharides complexes with a nonstandard docking GaudiMM engine that can perform such a task. …”
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“…Structural and quantum mechanical analysis reveal the nature of the Fe–C bonds to be essentially invariant between the complexes, with conversion between the (formally) low-valent Fe-N(2) and high-valent Fe-imido complexes mediated by pyrazole hemilability. …”
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“…In this work, we identify the pathways of energy flow between the B800 and B850 rings in the LH2 complex of Rhodopseudomonas molischianum using fully quantum mechanical path integral methods to simulate the excited-state dynamics of the 24 bacteriochlorophyll molecules and their coupling to 50 normal mode vibrations in each chromophore. …”
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“…Molecular docking and quantum mechanical studies further explained the binding mode and reaction potential of compound 3a with IDO1. …”
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“…In this work, we apply a QM/MM theoretical–computational approach, which combines quantum–mechanical calculations with classical molecular dynamics simulations to estimate the free energy profile for the above-mentioned reactions in solution. …”
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“…The energies and structures of these clusters have been investigated by means of quantum-mechanical calculations employing analytical interaction potentials based on ab initio electronic structure calculations. …”
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“…The protocol has proven able to: (i) properly consider the conformational motion of solute in the given environment; (ii) give the actual statistical weight of each conformational state; (iii) provide a reliable quantum mechanical method able to reproduce the spectral features. …”
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“…Here, we report on an unusual approach based on reversible chirality changes of self‐assembled oligomers using variable‐temperature scanning tunneling microscopy supported by quantum mechanical calculations. Six functionalized diazomethanes each self‐assemble into chiral wheel‐shaped oligomers on Ag(111). …”
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“…Moreover, active model I+ contains an analog of the Schrödinger equation in Madelung form as a limiting case, allowing one to find analoga of the quantum-mechanical tunnel effect and of fuzzy dark matter in active fluids. …”
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“…It clearly has a quantum-mechanical basis – the microsopic exchange interactions arise entirely from the exclusion principle, in conjunction with respulsive interactions between electrons. …”
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“…The book describes the second transformation which is now taking place pushed by the availability of powerful quantum-mechanical theoretical methods implemented numerically. …”
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“…We use the notion of polar duality from convex geometry and the theory of Lagrangian planes from symplectic geometry to construct a fiber bundle over ellipsoids that can be viewed as a quantum-mechanical substitute for the classical symplectic phase space. …”
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“…One prototypical example is hybrid magnonics in antiferromagnets with an easy-plane anisotropy that resembles a quantum-mechanically mixed two-level spin system through the coupling of acoustic and optical magnons. …”
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“…Due to the immense computational effort involved in calculating non-adiabatic derivative coupling vectors, simplifications have been introduced focusing instead on minimum energy crossing points (MECPs), where promising attempts were made with semiempirical quantum mechanical methods. A simplified treatment for describing crossing points between almost arbitrary diabatic states based on a non-self-consistent extended tight-binding method, GFN0-xTB, is presented. …”
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“…Computational modeling of the reaction between R–CN (R = H, CH(3)) and a cluster of 32 molecules of water and one H(3)O(+) proceeds catalytically to form first a hydroxy imine R–C(OH)=NH and second an amide R–C(O)NH(2). Quantum mechanical tunneling, computed from small-curvature estimates, plays a key role in the rates of these reactions. …”
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“…Harnessing the element specificity and the site selectivity of X-ray absorption spectroscopy with the aid of ab initio quantum-mechanical and molecular-mechanics calculations, we show how, in addition to the proton transfer, the subsequent rearrangement of the urea dimer and the associated change of the electronic structure can be identified with site selectivity. …”
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“…Here, it is demonstrated that Cr(2)Ge(2)Te(6) preserves the spin‐polarized nature in the amorphous phase, but undergoes a magnetic transition to a spin glass state below 20 K. Quantum‐mechanical computations reveal the microscopic origin of this transition in spin configuration: it is due to strong distortions of the Cr—Te—Cr bonds, connecting chromium‐centered octahedra, and to the overall increase in disorder upon amorphization. …”
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“…In summary, this work explains the electronic strengthening mechanism of covalent Si from a quantum mechanical point of view and provides valuable insights into the electronic-level design of strength in covalent materials.…”
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“…The reaction has been experimentally investigated in the literature and is known to proceed by quantum mechanical tunneling. The SCTST rates improve over other theoretical methods, and our results align with the experimental measurements, thus confirming the accuracy of the fully coupled anharmonic semiclassical tunneling treatment, providing that the level of electronic structure theory gives a reliable estimate of the reaction barrier height and shape. …”
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