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3461“…In this work, EDH over Fe/SAPO-34 is investigated using quantum mechanical calculations with kinetic simulations. …”
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3462por Tomaschitz, R“…The evolution of classical and quantum mechanical probability densities under the mixing horospherical flow is discussed.…”
Publicado 1993
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3463por Ferrara, S“…Supergravity, the particle theory which unifies under a unique gauge principle the quantum-mechanical concept of spin and space-time geometry, is formulated in terms of quantities defined over Minkowski space-time. …”
Publicado 1979
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3464“…We consider quantum mechanical effects of the modified Newtonian potential in the presence of extra compactified dimensions. …”
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3465“…The interplay of gravitation and the quantum-mechanical principle of linear superposition induces a new set of neutrino oscillation phases. …”
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3466“…Levitated Nanoparticles have received much attention for their potential to perform quantum mechanical experiments even at room temperature. …”
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3467“…We address the spectral problem of the formally normal quantum mechanical operator associated with the quantised mirror curve of the toric (almost) del Pezzo Calabi–Yau threefold called local [Formula: see text] in the case of complex values of Planck’s constant. …”
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3468“…To identify faithful networking teleportation, namely that the elements on real devices required for the networking teleportation process are all qualified for achieving teleportation task, we quantify quantum-mechanical processes using a generic classical-process model through which any classical strategies of mimicry of teleportation can be ruled out. …”
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3469“…The new force field parameters include molecular electrostatic potential-derived partial atomic charges and the torsional parameters derived from quantum mechanical data for a collection of minimal molecular fragments and related molecules. …”
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3470por Corio, PL“…<br><br>The book presents the elementary theory of magnetic resonance; the quantum mechanical theory of angular momentum; the general theory of steady state spectra; and multiple quantum transitions, double resonance and spin echo experiments.…”
Publicado 2012
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3471por Wooten, Frederick“…The text then discusses Maxwell's equations and the dielectric function; absorption and dispersion; and the theory of free-electron metals. The quantum mechanical theory of direct and indirect transitions between bands; the applications of dispersion relations; and the derivation of an expression for the dielectric function in the self-consistent field approximation are also encompassed.…”
Publicado 1972
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3472“…On the basis of quantum-mechanical theory of the crystal, field complexes were detected by the presence of CuCl(2) cation stoichiometry and structure of the proposed model crystal quasichemical industrial catalyst permeated type MEDС-B for oxidative chlorination of ethylene. …”
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3473por El-Kader, M.S.A.“…Also, the quantum mechanical lineshapes of collision-induced light scattering (CILS) for the mixtures CH(4)–Ar and CH(4)–Xe at room temperature are calculated. …”
Publicado 2013
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3474“…The full quantum mechanical calculation is shown to reproduce the so-called opsin shift of bR with an error of less than 0.04 eV. …”
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3475“…By comparing to quantum mechanical calculations, we show that the resulting classical potential is able to accurately describe molecular polarizability, molecular vibrational frequency, and dimer interaction energy of these aromatic systems. …”
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3476“…In the first stage of this work, we rigorously compare and test four recent quantum mechanical/molecular mechanical (QM/MM) explicit solvation models, employing a QM description of water molecules in spherical regions around both the oxygen and the nitrogen atom of the solute. …”
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3477“…The way chemists represent chemical structures as two-dimensional sketches made up of atoms and bonds, simplifying the complex three-dimensional molecules comprising nuclei and electrons of the quantum mechanical description, is the everyday language of chemistry. …”
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3478por Lv, Xiaorui, Mu, Jianlou, Wang, Wenxiu, Liu, Yaqiong, Lu, Xiaomin, Sun, Jianfeng, Wang, Jie, Ma, Qianyun“…The effects of the mole ratios of the copigment and the reaction temperature were examined. In addition, quantum mechanical computations were performed to investigate molecular interactions. …”
Publicado 2022
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3479por Yao, Songyuan, Van, Richard, Pan, Xiaoliang, Park, Ji Hwan, Mao, Yuezhi, Pu, Jingzhi, Mei, Ye, Shao, Yihan“…Our MLP training protocol could also accurately reproduce combined quantum mechanical molecular mechanical (QM/MM) forces on the quantum mechanical (QM) solute in ASEC environment, thus enabling the development of accurate ML-based implicit solvent models for ab initio-QM MD simulations. …”
Publicado 2023
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3480por HIROTA, Eizi“…The double minimum potential (DMP), which Hund assumed to explain the quantum-mechanical stability of enantiomers, was discussed, by citing three typical examples of DMP: inversion, internal rotation, and puckering. …”
Publicado 2017
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