“…In the atomic resolution structure, the covalent bonds in the nicotinamide group are somewhat changed in agreitalicent with the results of quantum mechanical calculations, providing evidence that the cofactor acquires a bipolar form in the transition state of the enzymatic reaction.…”
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“…On the other hand, recent advances in atoms-in-molecule charge derivation schemes show promise for use in flexible force fields but are limited in size by the underlying quantum mechanical calculation of the electron density. …”
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“…In quantum information, complementarity of quantum mechanical observables plays a key role. The eigenstates of two complementary observables form a pair of mutually unbiased bases (MUBs). …”
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“…In the present contribution, we show that efficient and accurate prediction of a diverse set of properties of material systems is possible by employing machine (or statistical) learning methods trained on quantum mechanical computations in combination with the notions of chemical similarity. …”
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“…Close analogues of those fundamental laws are now being established at the level of individual quantum systems, thus placing limits on the operation of quantum-mechanical devices. Here we study quantum absorption refrigerators, which are driven by heat rather than external work. …”
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“…Analysis of all possible probabilistic couplings for a given set of random variables allows one to characterize various relations between their separate distributions (such as Bell-type inequalities or quantum-mechanical constraints). In the conditionalization approach one considers the conditions under which the random variables are recorded as if they were values of another random variable, so that the observed distributions are interpreted as conditional ones. …”
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“…This model of clay–polymer interactions is based on a three-level approach, which uses quantum mechanical and atomistic descriptions to derive a coarse-grained yet chemically specific representation that can resolve processes on hitherto inaccessible length and time scales. …”
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“…Take CodePlex C # community for example, this paper constructs the complex network models of 12 periods of communication structures of the community based on real data; then discusses the basic concepts of quantum mapping of complex networks, and points out that the purpose of the mapping is to study the structures of complex networks according to the idea of quantum mechanism in studying the structures of large molecules; finally, according to this idea, analyzes and compares the fractal features of the spectra in different quantum mappings of the networks, and concludes that there are multiple self-similarity and criticality in the communication structures of the community. …”
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“…Despite current technological advances, observing quantum mechanical effects outside of the nanoscopic realm is extremely challenging. …”
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“…These results led us to: (1) construct a new inter-atomic potential ϕ(07), (2) recalculate values of the second virial coefficient, the viscosity, and the thermal conductivity of (4)He from 1 K to 10,000 K, and (3), analyze the uncertainties of the thermophysical properties that propagate from the uncertainty of ϕ(07) and from the Born-Oppenheimer approximation of the electron-nucleon quantum mechanical system. We correct minor errors in a previous publication [J. …”
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“…However, the interpretation of the spectra is not simple because it must consider quantum mechanical effects related to the measurement process itself. …”
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“…A graphene membrane shaped as a quantum point contact permits, by means of transverse electronic conductance measurement, detection of the stepwise translocation of the DNA as predicted through quantum mechanical Green’s function-based transport calculations. …”
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“…In order to understand the sequence-structure relationship and binding specificities of PH domains, quantum mechanical (QM) calculations and sequence-based combined with structure-based binding analysis were employed in our research. …”
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“…Here we propose a concept based on the proximal modification in local covalent functionalization of SWNTs. Quantum mechanical simulations reveal that the SWNT band gap changes specifically based on the proximal doped-site design. …”
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“…The quantum mechanical description of isomerization is based on bound eigenstates of the molecular potential energy surface. …”
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“…Oxidation of methionine disrupts the structure and function of a range of proteins, but little is understood about the chemistry that underlies these perturbations. Using quantum mechanical calculations, we show that oxidation increases the strength of the methionine-aromatic interaction motif—a driving force for protein folding and protein-protein interaction—by 0.5 – 1.4 kcal/mol. …”
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“…Macroscopic realism is the name for a class of modifications to quantum theory that allow macroscopic objects to be described in a measurement-independent manner, while largely preserving a fully quantum mechanical description of the microscopic world. …”
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“…Here we develop an efficient deep learning approach that enables spatially and chemically resolved insights into quantum-mechanical observables of molecular systems. We unify concepts from many-body Hamiltonians with purpose-designed deep tensor neural networks, which leads to size-extensive and uniformly accurate (1 kcal mol(−1)) predictions in compositional and configurational chemical space for molecules of intermediate size. …”
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“…However, recent experiments and theory have demonstrated that certain antiferromagnets with a non-collinear arrangement of magnetic moments exhibit a sizeable spontaneous AHE at zero field due to a non-vanishing Berry curvature arising from the quantum mechanical phase of the electron’s wave functions. …”
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“…These simulations thus establish causality between currently unexplained, long timescale emission intermittency in a quantum mechanical fluorophore and identifiable chemical reactions that ultimately lead to switching between on and off states.…”
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