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3621“…Beyond the semiclassic framework of phenomenological models, a fully quantum mechanical solution for cotunneling of electrons through a one-dimensional quantum dot is obtained using a quantum transmitting boundary method without any fitting parameters. …”
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3622por Singh, D. K., Thamizhavel, A., Lynn, J. W., Dhar, S., Rodriguez-Rivera, J., Herman, T.“…Quantum-mechanical fluctuations in strongly correlated electron systems cause unconventional phenomena such as non-Fermi liquid behavior, and arguably high temperature superconductivity. …”
Publicado 2011
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3623“…In this work Monte Carlo (MC) and quantum-mechanical (QM) methods were used to study excluded volume and electrostatic interactions respectively. …”
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3624por Gray, Alan, Harlen, Oliver G., Harris, Sarah A., Khalid, Syma, Leung, Yuk Ming, Lonsdale, Richard, Mulholland, Adrian J., Pearson, Arwen R., Read, Daniel J., Richardson, Robin A.“…Despite huge advances in the computational techniques available for simulating biomolecules at the quantum-mechanical, atomistic and coarse-grained levels, there is still a widespread perception amongst the experimental community that these calculations are highly specialist and are not generally applicable by researchers outside the theoretical community. …”
Publicado 2015
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3625“…We demonstrate, through quantum mechanical calculations, that an origin of this phenomenon is a prevalence of ionic over electronic disorder in stoichiometric materials. …”
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3626por Smyrniotopoulos, Vangelis, Rae, Margaret, Soldatou, Sylvia, Ding, Yuanqing, Wolff, Carsten W., McCormack, Grace, Coleman, Christina M., Ferreira, Daneel, Tasdemir, Deniz“…Extensive 1D and 2D NMR analyses in combination with quantum mechanical calculations of the electronic circular dichroism (ECD) spectra, optical rotation, and (13)C chemical shifts were used to establish the chemical structures of 1 and 2. …”
Publicado 2015
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3627“…The suggested strategy relies on directly exploiting collective electrostatic effects, which emerge naturally in an ensemble of polar molecules. By means of quantum‐mechanical modeling we show that in this way monolayer‐based quantum‐cascades and quantum‐well structures can be realized, which allow a precise control of the local electronic structure and the localization of electronic states. …”
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3628“…This is a new type of magneto-optical effect and is explained by spin-dependent charge oscillation between ferromagnetic granules due to quantum-mechanical tunneling.…”
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3629“…The molecular structure of capecitabine (a widely applied prodrug of 5-fluorouracil) was studied by multinuclear NMR measurements and DFT quantum mechanical calculations. One or two tautomeric forms in a solution were detected depending on the solvent used. …”
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3630“…Quantum cryptography is the art and science of exploiting quantum mechanical effects in order to perform cryptographic tasks. …”
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3631“…The Wigner time-delay and the Wigner distribution are derived for the electron–atom polarization interaction including the effects of quantum-mechanical characteristic and plasma screening. …”
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3632“…Nearly four decades later Pettifor conducted a quantum mechanical analysis of bond hybridization in a series of intermetallics and derived a separate ductility criterion based on the difference between two single-crystal elastic constants, C(12)–C(44). …”
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3633“…The quantum mechanically calculable Q descriptor is shown to be a potent quantifier of chemical reactivity in complex molecules – it shows a strong correlation to experimentally derived field effects in non‐aromatic substrates and Hammett σ(m) and σ(p) parameters. …”
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3634“…The 1,2-bis(diphenylphosphino)ethane (dppe) ligand yields azepanes with substituents syn to the cyclopropyl group. In this work, quantum mechanical DFT calculations pinpoint a reversal of regio- and diastereoselectivity, suggesting a concerted (double) C−C bond cleavage and rhodium carbenoid formation, driven by strain-release. …”
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3635por Zhang, Yuqin, He, Shi, Yao, Honghong, Zuo, Hao, Liu, Shuang, Yang, Chao, Feng, Guoying“…As the size of the nanocrystals decreased, a considerable short-wave-length shift in the absorption of the vis-near infrared wavelength was observed. A quantum mechanism for the wavelength tunability was discussed.…”
Publicado 2023
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3636“…To this end, conformational and configurational sampling techniques, such as Molecular Dynamics, have to be coupled to accurate fully atomistic Quantum Mechanical/Molecular Mechanics (QM/MM) methodologies. …”
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3637“…It covers both the classical and quantum mechanical aspects of magnetism and novel experimental techniques. …”
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3638Publicado 2016“…Since the last decade the study of quantum mechanical phenomena in biological systems has become a vibrant field of research. …”
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3639por Baaquie, Belal Ehsan“…A range of economic and financial topics are shown to have quantum mechanical formulations, including options, coupon bonds, nonlinear interest rates, risky bonds and the microeconomic action functional. …”
Publicado 2018
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3640“…The physical limits to computation have been under active scrutiny over the past decade or two, as theoretical investigations of the possible impact of quantum mechanical processes on computing have begun to make contact with realizable experimental configurations. …”
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