“…Light-by-light (LbL) scattering ($\gamma \gamma \rightarrow \gamma \gamma $) is a fundamental quantum mechanical process which could not be observed until recently due to its tiny cross section. …”
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“…This fact suggests that the evolution of the quantum mechanical density with the classical one be compared, and asymptotic identity in the asymptotically flat region is found. …”
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“…A consistent set of Miedema-parameters has been developed for the elements of the chalcogen group (Group 16 of the periodic table of the elements: 0, S, Se, Te, Po) from ab-initio quantum-mechanical calculations as weIl as empirical correlations. …”
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“…Linear regression QSAR models of the biological activity (Ki) of 38 inhibitors of carbonic anhydrase CA-II isozyme were established with 12 different molecular descriptors which were selected from more than hundreds of geometrical, topological, quantum-mechanical, and electronic types of descriptors and calculated using Codessa Pro software. …”
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“…It is shown that this second kind of information is generated in gas-kinetic collisions and rapidly deteriorated and lost by quantum mechanical dispersion until it is re-gained in follow-on collisions. …”
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“…Herein, we provide new insights into the intermolecular interactions responsible for the intrinsic stability of the duplex structure of a large portion of human B-DNA by using advanced quantum mechanical methods. Our results indicate that (i) the effect of non-neighboring bases on the inter-strand interaction is negligibly small, (ii) London dispersion effects are essential for the stability of the duplex structure, (iii) the largest contribution to the stability of the duplex structure is the Watson–Crick base pairing – consistent with previous computational investigations, (iv) the effect of stacking between adjacent bases is relatively small but still essential for the duplex structure stability and (v) there are no cooperativity effects between intra-strand stacking and inter-strand base pairing interactions. …”
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“…Quantum computing offers a new paradigm for advancing high-energy physics research by enabling novel methods for representing and reasoning about fundamental quantum mechanical phenomena. Realizing these ideals will require the development of novel computational tools for modeling and simulation, detection and classification, data analysis, and forecasting of high-energy physics (HEP) experiments. …”
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“…The nonlinear component of the optomechanical interaction between light and mechanical vibration promises many exciting classical and quantum mechanical applications, but is generally weak. …”
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“…In this study, the B3LYP density functional with the 6-31+G(d,p) basis set and an implicit–explicit solvent model was used to perform ab initio quantum mechanical studies to estimate pK(a) values of aza- and deaza-modified nucleobases. …”
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“…[Image: see text] In this theoretical study, we set out to demonstrate the substitution effect of PEDOT analogues on planarity as an intrinsic indicator for electronic performance. We perform a quantum mechanical (DFT) study of PEDOT and analogous model systems and demonstrate the usefulness of the ωB97X-V functional to simulate chalcogen bonds and other noncovalent interactions. …”
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“…The experimental results are then compared with DFT based quantum mechanical calculations. The electronic and structural properties of the MOFs synthesized in this study depend mainly on the type of metal center, and to a minor extent on the chemical nature of the dopant.…”
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“…A mechanistic hypothesis is introduced to explain the experimental observations, and its compatibility with the available structural and spectroscopic data is tested using quantum-mechanical density functional theory calculations on active-site models for both the CYP2D6 wild type and the T309V mutant. …”
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“…BACKGROUND: Sequel to the work on the quantization of nonconservative systems using fractional calculus and quantization of a system with Brownian motion, which aims to consider the dissipation effects in quantum-mechanical description of microscale systems. RESULTS: The canonical quantization of a system represented classically by one-dimensional Fick's law, and the diffusion equation is carried out according to the Dirac method. …”
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“…Our model provides a natural route for generalization to quantum-mechanical operation and connects the fields of reinforcement learning and quantum computation.…”
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“…The blueshift is caused by quantum confinement in pores, whereas the refractive index variation is the evident result of the density reduction. Quantum mechanical description of the nanopores in semiconductor is given based on the application of even mirror boundary conditions for the solution of the Schrödinger equation; the results of calculations give a reasonable explanation of the experimental data.…”
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“…The library makes it possible to quickly set up quantum mechanical calculations on model peptide structures. …”
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“…In this report, a quantum mechanical study of the reaction mechanism indicates that the selectivity-determining aminolysis step occurs via a novel concerted pathway in which the hydroxamic acid plays a key role in directing proton transfer from the incoming amine. …”
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“…Parameter optimization targeted quantum mechanical (QM) dipole moments, solute–water interaction energies, vibrational frequencies, and conformational energies. …”
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“…A single point mutation in the peptide substrate completely inverted the stereochemical outcome of the enzymatic modification. Quantum mechanical calculations reproduced the experimentally observed selectivity and suggest that conformational restraints imposed by the amino acid sequence on the transition states determine the face selectivity of the Michael-type cyclization.…”
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“…The simulations are based on empirical valence bond models, and we demonstrate that the energetics obtained is insensitive to whether these are calibrated by quantum mechanical calculations or experimental data. The thermodynamic activation parameters are in remarkable agreement with experiment results and allow discrimination among alternative mechanisms, as well as rationalization of their different activation enthalpies and entropies.…”
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