“…Quantum-mechanical initial conditions for the fluctuations of the geometry can be assigned in excess of a given physical wavelength. …”
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“…[Image: see text] Quantum mechanics (QM) has revolutionized our understanding of the structure and reactivity of small molecular systems. …”
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“…Recent work has shown that quantum mechanical effects such as electron tunnelling and nonlocal screening become important as the gap distances approach the subnanometre length-scale. …”
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“…In this review article, four ideas are discussed: (a) aromaticity of fullerenes patched with flowers of 6-and 8-membered rings, optimized at the HF and DFT levels of theory, in terms of HOMA and NICS criteria; (b) polybenzene networks, from construction to energetic and vibrational spectra computations; (c) quantum-mechanical calculations on the repeat units of various P-type crystal networks and (d) construction and stability evaluation, at DFTB level of theory, of some exotic allotropes of diamond D(5), involved in hyper-graphenes. …”
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“…It is acknowledged that developments in quantum mechanics theory, algorithms and computer hardware throughout the upcoming years will allow semi-empirical (or low-cost) quantum mechanical methods to slowly replace force-field calculations. …”
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“…We present a quantum-mechanical study of silver decahedral nanoclusters and nanoparticles containing from 1 to 181 atoms in their static atomic configurations corresponding to the minimum of the ab initio computed total energies. …”
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“…The open-access QMugs (Quantum-Mechanical Properties of Drug-like Molecules) dataset fills this void. …”
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“…In an effort to avoid these issues, the Quantum Mechanical Restraints (QMR) procedure optimizes the ligand geometry in situ, thus accounting for the influence of the macromolecule on the local energy minima of the ligand. …”
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“…`Quantum Mechanics'' is a comprehensive introduction to quantum mechanics for advanced undergraduate students in physics. …”
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“…However, the development of modern density functional methods means that today, computational quantum mechanics can help engineers to identify and develop novel materials. …”
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“…Here is a readable and intuitive quantum mechanics text that covers scattering theory, relativistic quantum mechanics, and field theory. …”
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