“…First-principles quantum mechanical simulations supported the experimental observations made in NMR. …”
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“…Their structural properties were analyzed by a combination of NMR, single-crystal X-ray crystallography, and DFT quantum mechanical calculations. Moreover, the reactivity of 2a,b and 4a,b with selected examples of electrophiles was investigated. 2a and 4a were reacted with ClSiiPr(3) to give new examples of polysilanes and polygermanes with exocyclic double bonds. …”
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“…Simulations enabled by accurate refinement of Flipper-TR force field using quantum mechanical calculations allowed us to unambiguously correlate the planarization of the two fluorescent flippers to spectroscopic response. …”
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“…More precisely, we transform a quantum mechanical problem of many-body state reconstruction into a statistical problem, suitable for VAE, by using informationally complete positive operator-valued measure. …”
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“…The method of quantum refinement, in which these empirical restraints are replaced by quantum-mechanical (QM) calculations, has previously been suggested for small but interesting parts of the protein. …”
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“…In the imaginary time path integral formalism, each atom is mapped onto a “ring polymer” whose spread is related to the quantum mechanical uncertainty in the particle’s position, i.e., its thermal wavelength. …”
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“…In this work, we employed combined quantum mechanical and molecular mechanical (QM/MM) calculations and molecular dynamics simulations to study the catalytic reaction of wild-type myrosinase and its E464A, Q187A, and Q187E mutants. …”
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“…We describe the use of combined molecular dynamics (MD) and Quantum Mechanical/Molecular Mechanical (QM/MM) methods to study the mechanism of KDM4A, which catalyzes demethylation of both tri- and di-methylated forms of histone H3 at K9 and K36. …”
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“…Molecular excited-states are often nearly degenerate and require computationally intensive multiconfigurational quantum mechanical methods, especially at conical intersections. …”
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“…We combined microfluidic technology with quantum-mechanical scattering theory, in order to develop a high-throughput, broad-range methodology to measure affinity. …”
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“…We performed a quantum-mechanical molecular-dynamics (MD) study of Fe [Formula: see text] Al with and without hydrogen atoms under conditions of uniaxial deformation up to the point of fracture. …”
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“…However, the description of covalent docking processes requires a quantum-mechanical approach, and so far, only a few studies of this type have been presented. …”
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“…X-ray structural analysis of galectin-8N in complex with one benzimidazole- and one quinoline-galactal derivative at 1.52 and 2.1 Å together with molecular dynamics simulations and quantum mechanical calculations of galectin-8N in complex with the benzimidazole derivative revealed orbital overlap between a NH LUMO of Arg45 with electron rich HOMOs of the olefin and O4 of the d-galactal. …”
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“…The hydride ligands of the cationic dihydride-osmium(IV) pincer complex display intense quantum mechanical exchange coupling. Furthermore, this salt is a red phosphorescent emitter upon photoexcitation and displays a noticeable catalytic activity for the dehydrogenation of 1-phenylethanol to acetophenone and of 1,2-phenylenedimethanol to 1-isobenzofuranone. …”
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“…At the structural phase transition around 394 K, a change from a quantum mechanical tunneling to a correlated barrier hopping conduction models is determined from the temperature dependence of the exponent s of the Jonscher's power law. …”
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“…As a 2D conductor, graphene shows unusual electronic and magnetic properties that enable the study of quantum-mechanical effects of confinement and of correlations between electron motions—some of which might find applications in electronic devices. …”
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“…This study was performed on three models of Lewis acids: X(3)–C–H, F(3)–C–X and F–T–F(3) (where X = F, Cl, Br and I; and T = C, Si, Ge and Sn) and three π-systems as Lewis bases: benzene (BZN), 1,3,5-trifluorobenzene (TFB) and hexafluorobenzene (HFB). Quantum mechanical calculations, including geometrical optimization, molecular electrostatic potential (MEP), maximum positive electrostatic potential (V(s,max)), Point-of-Charge (PoC), potential energy surface (PES), quantum theory of atoms in molecules (QTAIM) and noncovalent interaction (NCI) calculations, were carried out at the MP2/aug cc-pVDZ level of theory. …”
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“…Analysis of the rate constants confirmed the low/no quantum mechanical tunneling effect in the studied temperature range and that inclusion of the fluctuation of the local dielectric environment in the mechanistic model was essential. …”
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“…This covers 216 molecules, as some are polymorphic, and 277 independent molecular conformations, as 16% of the crystal structures have more than one symmetry independent molecule. Quantum mechanical conformational profiles of the unsubstituted molecule and the almost 5000 crystal structures within 20 kJ mol(–1) of the global minimum generated in a crystal structure prediction (CSP) study have been used to complement this analysis. …”
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“…In this work, we present a computer procedure (ACO-FROST) grounded on the newly developed semiempirical GFN2 tight-binding quantum mechanical method and the GFN-FF force field method to build-up structures of amorphous ice of large size. …”
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