“…Due to their highly charged and polarizable nature, modeling these compounds with classical force fields is challenging. Using quantum mechanical studies and liquid-phase simulations, the AMOEBA force field for dimethyl phosphate (DMP) ion and trimethyl phosphate (TMP) has been developed. …”
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“…This is the question that is addressed here using a combination of molecular dynamics (MD) simulations, quantum mechanical/molecular mechanical calculations with EEF, and quantum mechanical/(local) electric field calculations. …”
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“…To obtain the optimal atomic coordinates of the molecules under investigation, the pairwise 3D structural alignments were conducted in such a way to maximize the quantum mechanical cross correlation between the template and a target molecule. …”
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“…Some of the areas where the potential of ML methods are shown to be effective are in drug design, prediction of high–level quantum mechanical energies, molecular design, molecular dynamics materials, and retrosynthesis of organic compounds, etc. …”
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“…These constituents of integrated devices incorporating specific dopants in the material provide the capacity to enhance the sensitivity in detecting mass and forces as well as magnetic field down to quantum mechanical limits and will lead pioneering innovations in ultrasensitive sensing and precision measurements in the realm of the medical sciences, quantum sciences and related technologies.…”
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“…The text also describes the many-fermion problem; the theory of the interacting boson gas; the theory of the antiferromagnetic linear chains; and the time-dependent phenomena of many-body systems (i.e., classical or quantum-mechanical dynamics). Physicists and…”
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“…Another prominent feature of the book is its elucidation of the quantum mechanical behavior of interstitial hydrogen atoms, including their states and motion. …”
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“…This book presents, for the first time, a unified treatment of the quantum mechanisms of magnetic resonance, including both nuclear magnetic resonance (NMR) and electron spin resonance (ESR). …”
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“…The scalar strong interaction hadron theory, SSI, is a first principles' and nonlocal theory at quantum mechanical level that provides an alternative to low energy QCD and Higgs related part of the standard model. …”
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“…The main approach used by the authors is the so-called WKB (Wentzel-Kramers-Brillouin) method, originally invented for the study of quantum-mechanical systems. The authors describe in detail the WKB method and its applications to the study of monodromy problems for Fuchsian differential equations and to the analysis of Painlevé functions. …”
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“…GELL-MANN tells about the meaning of quantum mechanic, and tries to mka people understand how it underligns all kind of science.…”
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“…The results of quantum mechanical calculations show that the geometry of coordination of Fe(2+) by RNA phosphates is similar to that of Mg(2+). …”
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“…In this limit, quantum mechanical effects, such as nonlocal screening and size quantization, strongly affect the plasmonic response, rendering it substantially different from classical predictions. …”
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“…In this study, we employed a combination of quantum mechanism (QM) calculations, homology modeling, molecular docking, molecular dynamics (MD) simulations, and combined quantum mechanism/molecular mechanism (QM/MM) calculations to investigate the metabolism profile of VK1 ω-hydroxylation. …”
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“…We have re-evaluated this structure with quantum refinement, i.e. standard crystallographic refinement in which the empirical restraints (employed to ensure that the final structure makes chemical sense) are replaced by more accurate quantum–mechanical calculations. This allows us to test various interpretations of the structure, employing quantum–mechanical calculations to predict the ideal structure and to use crystallographic measures like the real-space Z-score and electron-density difference maps to decide which structure fits the crystallographic raw data best. …”
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“…Quantum mechanical tunnelling describes transmission of matter waves through a barrier with height larger than the energy of the wave(1). …”
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“…A brief account on how to include magnetization transport in the formalism is also given.In the second part, quantum mechanical expressions for the transport coefficients are derived, following the approach by Luttinger. …”
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“…As such, this work indicates a potential of incorporating quantum mechanical calculations into mass spectrometry based algorithms for molecular identification.…”
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“…Two very different quantum mechanically based energy decomposition analyses (EDA) schemes are employed to study the dominant energy differences between the eclipsed and staggered ferrocene conformers. …”
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“…On the other hand, a theoretical description of proteins based on quantum-mechanical methods would however provide an unbiased characterization of their electronic properties, possibly offering a link between these and the ultimate biological activity. …”
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