“…An accelerating Universe can be accommodated naturally within non-critical string theory, in which scattering is described by a superscattering matrix \$ that does not factorize as a product of $S$- and $S^\dagger$-matrix elements and time evolution is described by a modified Liouville equation characteristic of open quantum-mechanical systems. We describe briefly alternative representations in terms of the stochastic Ito and Fokker-Planck equations. …”
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“…Recent developments in cosmology give rise the intriguing possibility that all structures in the Universe, from superclusters to planets, had a quantum-mechanical origin in its earliest moments. Furthermore, these ideas are not idle theorizing, but predictive, and subject to meaningful experimental test. …”
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“…The implementation of these methods into a novel linear-scaling modified “divide-and-conquer” (mDC) quantum mechanical force field is discussed. The evaluation times and relative force errors are compared between the three methods, as a function of multipole expansion order. …”
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“…On the other hand, the remaining two approaches (FBMD-PE-TDDFT and ResBMD-PE-TDDFT), which lack quantum-mechanical treatment of molecular vibrations, lead to underestimated band widths. …”
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“…In this work, we adopt a quantum mechanical approach based on time-dependent density functional theory (TDDFT) to study the optical and electronic properties of alizarin supported on TiO [Formula: see text] nano-crystallites, as a prototypical dye-sensitized solar cell. …”
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“…The in-depth bonding picture analyzed using a novel quantum mechanical metric, the total bond order (TBO), quantifies the role played by hydrogen bonds in the internal cohesion of the simulated structures. …”
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“…Investigating the quantum mechanical nature of such a large-scale M-ary optical signal is essential for a unified understanding of quantum information science and optical communication technology. …”
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“…High-level quantum mechanical (QM) calculations are indispensable for accurate explanation of natural phenomena on the atomistic level. …”
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“…Probabilities and equilibrium concentrations of the involved species are modeled by the combination of reducible Markov chains and quantum-mechanical calculations.…”
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“…We find that when a molecule is coupled to an optical cavity it is essential to treat the problem quantum mechanically to obtain a quantitative account of alterations to reactivity. …”
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“…The focus lies on entirely unraveling the system’s intrinsic microscopic mechanisms and fundamental quantum mechanical relations governing the underlying electron dynamics. …”
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“…Quantum mechanical approaches for the massive computation on large biological system such as virtual screening in drug design and development have presented a challenge to computational chemists for many years. …”
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“…The existence of any new form of hair necessarily implies the existence of features in the quantum-mechanically evaporated radiation. Therefore, classical supertranslation hair can be only distinguished from global diffeomorphisms if we have access to the interior of the black hole. …”
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“…Solvation models used in this study ranged from purely implicit, via mixed–microsolvation treated quantum mechanically via the density functional theory (DFT) to fully explicit representation of the solvent, which was incorporated using a combined quantum mechanical-molecular mechanical (QM/MM) potential. …”
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“…In this note, we specialize to four dimensions and give a full quantum mechanical proof that certain unitary R-symmetric fixed points are necessarily superconformal. …”
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“…We study the interactions of quarks and antiquarks with the changing Higgs field during the electroweak phase transition, including quantum mechanical and some thermal effects, with the only source of CP violation being the known CKM phase. …”
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“…Elastic collisions in the transplanckian region, where the center-of-mass energy is much larger than the fundamental gravity mass scale, can be described by linearized general relativity and known quantum-mechanical effects as long as the momentum transfer of the process is sufficiently small. …”
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“…Considering the fairly modest role that the metal plays in the catalyzed reaction, this dependence is puzzling, and to date remains an enigma. Using a quantum mechanical / molecular mechanical dynamics method for extensive sampling of protein structure, and first principle quantum mechanical calculations for the subsequent mechanistic study, we explicate the effect of metal substitution on the rate determining step in the catalytic cycle of COMT, the methyl transfer. …”
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“…Herein, carbon, chlorine, and hydrogen kinetic isotope effects are measured and predicted for the dehydrochlorination reaction of γ-HCH promoted by the hydroxyl ion in aqueous solution. Quantum mechanical (QM) microsolvation with an implicit solvation model and path integral formalism in combination with free-energy perturbation and umbrella sampling (PI-FEP/UM) and quantum mechanical/molecular mechanical QM/MM potentials for including solvent effects as well as calculating isotope effects are used and analyzed with respect to their performance in reproducing measured values. …”
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“…Alternatively, the optical response can be modified by acting on the device temperature sensitivity by switching Nb from a lossy normal phase to a low-loss quantum mechanical phase below the transition temperature (T(c)) of Nb. …”
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