“…Quantum fluids exhibit quantum mechanical effects at the macroscopic level, which contrast strongly with classical fluids. …”
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“…On the other hand, a computational quantum mechanical modeling method (DFT) was used to establish the most stable bond between the ILs and the NPAS support.…”
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“…Recently, although machine learning has been proposed to enable the simulation acceleration and inverse‑design of devices, which can quickly and accurately predict device performance, up to now physical quantities (such as electric field, potential energy, quantum-mechanically confined carrier distributions, and so on) being essential for understanding device physics can still only be obtained by traditional time-consuming self-consistent calculation. …”
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“…Here we report that a relatively simple differential device that operates using the physics of Fowler-Nordheim (FN) quantum-mechanical tunneling can achieve tunable memory consolidation characteristics with different plasticity-stability trade-offs. …”
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“…Two remarkable facts about JT two-dimensional dilaton-gravity have been recently uncovered: this theory is dual to an ensemble of quantum mechanical theories; and such ensemble is described by a random matrix model which itself may be regarded as a special (large matter-central-charge) limit of minimal string theory. …”
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“…EFG correlation functions, CEFG( t), calculated using quantum mechanical methods or from force field charges are roughly equivalent after 200 fs, supporting the use of classical MD for estimating T1 times of monatomic ions in this ionic liquid. …”
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“…We address this question by approaching it from two separate and independent viewpoints: the QUantum mechanical BEspoke (QUBE) approach, which assigns bespoke force field parameters for individual molecules from ab initio calculations with minimal empirical fitting, and the Polarization-Consistent Approach (PolCA) force field, based on empirical fitting of force field parameters with an emphasis on transferability by rigorously accounting for polarization effects in the parameterization process. …”
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“…The E/Z configuration for compound 5 was investigated based on spectral analysis combined with quantum mechanical calculation applying the DFT-B3LYP method and 6-31G(d) basis set. …”
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“…Dispersion-inclusive density functional theory (DFT) methods have unequivocally demonstrated improved performances with respect to standard DFT approximations for modeling large and extended molecular systems at the quantum mechanical level. Yet, in some cases, disagreements with highly accurate reference calculations, such as CCSD(T) and quantum Monte Carlo (MC) calculations, still remain. …”
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“…A probable reason is that, in contrast to the classical large-system case, Hill’s small-system framework does not reconcile with a thermostatistical treatment of quantum mechanical eigenenergies. In this work we show that, by introducing a temperature-dependent perturbation in the particles’ energy spectrum, Hill’s generalized framework is in fact recovered with a simple thermostatistical analysis accessible to physical chemists.…”
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“…Consequently, the dipole moment μ(D) and polarizability α of 114 organic compounds that are frequently found in indoor air had to be determined using advanced quantum mechanical methods. This required the development of an automated workflow that performs conformer analysis before computing μ(D) and α using density functional theory (DFT). …”
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“…Here, we present a time- and resource-efficient computational scheme that incorporates machine learning and semi-empirical quantum mechanical methods to study the chemical space of approximately 200 000 quinone-based molecules for use as cathode materials in LIBs. …”
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“…The antioxidant capacity of PDHN-NP in water is 0.8 mmol/g (ROO(•) radicals quenched by 1 g of PDHN-NP), with a rate constant of 3 × 10(5) M(−1) s(−1) for each reactive moiety. Quantum-mechanical calculations revealed that, thanks to the formation of a H-bond network, the quinones in PDHN-NP have a high affinity for H-atoms, thus justifying the high reactivity of PDHN-NP with HOO(•) observed experimentally.…”
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“…We present the idea of changing the barrier widths of conformational isomerizations of some simple aromatic carboxylic acids as models and use quantum mechanical tunneling (QMT) half-lives as a read-out for these changes because QMT is particularly sensitive to barrier widths. …”
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“…The absorption spectra of platinum nanoparticles were also calculated using quantum mechanical treatment and coincidently a good agreement was obtained between the calculated and measured absorption peaks at various particle sizes. …”
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“…Molecular dynamics simulations, quantum mechanical/molecular mechanical studies, and bioinformatics studies have suggested the presence of a “global dynamic network” of residues in DHFR. …”
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“…Through an accurate quantum mechanical description of this asymmetric top, remarkable dependence of the reactivity on the orientation is observed. …”
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“…Quantum-mechanical calculations are applied to examine magnetic and electronic properties of phases appearing in binary Fe-Al-based nanocomposites. …”
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“…However, the computational restrictions imposed by the high level of theory needed for an adequate ab initio quantum mechanical treatment on the basis of multi-reference methods for these systems limit the feasibility of such calculations to mononuclear fragments as appropriate structural cutouts for the metal centers along the chains. …”
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“…During the last decades, the Nonequilibrium Green’s function (NEGF) formalism has been proposed to develop nano-scaled device-simulation tools since it is especially convenient to deal with open device systems on a quantum-mechanical base and allows the treatment of inelastic scattering. …”
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