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4021por Clary, D“…The classical trajectory method can be applied routinely to simple reactions, but this approach neglects important quantum mechanical effects such as tunnelling and resonances. …”
Publicado 1986
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4022por Hayashi, Masahito“…Clearly explaining the necessary mathematical basis, it merges key topics from both information-theoretic and quantum- mechanical viewpoints and provides lucid explanations of the basic results. …”
Publicado 2017
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4023por Sydorenko, Alexander“…Light-by-light scattering ($\gamma\gamma\rightarrow\gamma\gamma$) is a quantum-mechanical process that is forbidden in the classical theory of electrodynamics. …”
Publicado 2017
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4024“…As a result, QMDDs explicitly support quantum-mechanical effects like phase shifts and are able to take more advantage of corresponding redundancies, thereby allowing a very compact representation of relevant quantum functionality composed of dozens of qubits. …”
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4025por Brody, Jed“…This relatively recent interpretation, an abbreviation of quantum Bayesianism, holds that there's no such thing as an absolutely accurate, objective probability out there, that quantum mechanical probabilities are subjective judgments, and there's no action at a distance, spooky or otherwise.…”
Publicado 2020
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4026por Watanabe, Noboru“…Its formulation used transition expectations and lifting in the sense of Accardi and Ohya and was studied as a measure of the complexity of quantum mechanical systems. This KOW entropy allowed the extension of generalized AF (Alicki and Fannes) entropy and generalized AOW (Accardi, Ohya and Watanabe) entropy. …”
Publicado 2023
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4027“…In this work, we shed light on the influence of the catalyst structure and reaction conditions on the spontaneity of the aggregation process for popular chiral organocatalysts derived from phosphoric acids using high-level quantum mechanical calculations. Our study encompasses small and sterically unhindered chiral phosphoric acids as well as large and “confined” imidodiphosphates and imidodiphosphorimidates. …”
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4028“…These approaches and their results are discussed and compared with methods that afford quantitative structural comparisons without direct superposition, with special emphasis on the need for efficient automated methods suitable for rapid scans of large structural data bases. Quantum mechanical methods for the calculation of molecular properties that can serve as reactivity criteria are presented and illustrated. …”
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4029“…[Image: see text] The nonadiabatic photodynamics of the all-trans-2,4-pentadiene-iminium cation (protonated Schiff base 3, PSB3) and the all-trans-3-methyl-2,4-pentadiene-iminium cation (MePSB3) were investigated in the gas phase and in polar (aqueous) and nonpolar (n-hexane) solutions by means of surface hopping using a multireference configuration-interaction (MRCI) quantum mechanical/molecular mechanics (QM/MM) level. Spectra, lifetimes for radiationless deactivation to the ground state, and structural and electronic parameters are compared. …”
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4030“…Surprisingly, these simple modifications also outperform detailed quantum mechanical electric field calculations using a self-consistent reaction field environment coupling term. …”
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4031“…Mixed quantum-classical (quantum mechanical/molecular mechanical (QM/MM)) simulations have strongly contributed to providing insights into the understanding of several structural and mechanistic aspects of biological molecules. …”
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4032“…The state-of-the-art kinetic and quantum mechanical studies on the preparation and CO(2) absorption process of Li(4)SiO(4) material are summarized, and the recent studies on the effects of preparation methods, dopants, and operating conditions on CO(2) absorption performance of Li(4)SiO(4) material are reviewed. …”
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4033por Nomiya, Kenji, Murata, Yuichi, Iwasaki, Yuta, Arai, Hidekazu, Yoshida, Takuya, Kasuga, Noriko Chikaraishi, Matsubara, Toshiaki“…Also presented are Cartesian coordinates of the optimized structures in the quantum-mechanical calculations.…”
Publicado 2019
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4034por Niestegge, Gerd“…Moreover, the general definition of transition probability introduced here comprises not only the well-known quantum mechanical transition probabilities between pure states or wave functions, but further physically meaningful and experimentally verifiable novel cases. …”
Publicado 2020
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4035“…This model is based on classical electrostatics, however, and neglects charge penetration. A fully quantum-mechanical analysis, presented here, demonstrates that electrostatics actually exerts very little influence on the conformational landscape of (C(6)H(6))(2). …”
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4036por Kimura, Shun, Kimura, Shojiro, Kato, Ken, Teki, Yoshio, Nishihara, Hiroshi, Kusamoto, Tetsuro“…The magnetic field (0–14 T), temperature (4.2–20 K), and the doping concentration (0.1, 4, 10, and 22 wt%) dependence on the time-resolved emission were examined by measuring emission decays of the monomer and excimer. Quantum mechanical simulations on the decay curves disclosed the role of the magnetic field; it dominantly affects the spin sublevel population of radical dimers in the ground states. …”
Publicado 2021
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4037por Riddle, Samuel K., Wilson, Timothy R., Rajivmoorthy, Malavikha, Eberhart, Mark E.“…Then, we use topological partitioning and quantum mechanically rigorous treatments of kinetic energy to account for the structure of the density as arising from the interactions between metallic polyhedra. …”
Publicado 2021
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4038“…It combines machine learning with atomic environment vector (AEV) and learned quantum mechanical representation from ANI-2x neural network potential (J. …”
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4039“…In the present work, the adsorption of some different MOxs on fullerene C(60), and also the NO(2) and CO sensing properties of these complexes, have been theoretically studied. All quantum mechanical computations have been carried out using Gaussian G09, employing the DFT method at the B97D/6-311G(d,p) level. …”
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4040“…In this study, we investigate the oxygen reduction reaction (ORR) reactivity of nitrogen-doped graphene by using density functional theory (DFT), a computational quantum mechanical technique. Four doping configurations and five models were comprehensively studied: quaternary nitrogen (NQ), pyrrolic nitrogen (N5), two forms of pyridinic nitrogen (N6, N6nH) and three-pyridinic nitrogen (3N6). …”
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