“…The quantum mechanical description of the chemical bond is generally given in terms of delocalized bonding orbitals, or, alternatively, in terms of correlations of occupations of localised orbitals. …”
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“…First, we measure the displacement probability in graphene grown from either (12)C or (13)C and describe the process using a quantum mechanical model of lattice vibrations coupled with density functional theory simulations. …”
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“…Predicting the electronic properties of aqueous liquids has been a long-standing challenge for quantum mechanical methods. However, it is a crucial step in understanding and predicting the key role played by aqueous solutions and electrolytes in a wide variety of emerging energy and environmental technologies, including battery and photoelectrochemical cell design. …”
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“…The results are well accounted for by rigorous quantum mechanical calculations, in contrast to both classical trajectory calculations and more simplistic models that provide, at best, an incomplete picture of the dynamics.…”
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“…Important oligonucleotides in anti-sense research have been investigated in silico and experimentally. This involves quantum mechanical (QM) calculations and chromatography experiments on locked nucleic acid (LNA) phosphorothioate (PS) oligonucleotides. iso-potential electrostatic surfaces are essential in this study and have been calculated from the wave functions derived from the QM calculations that provide binding information and other properties of these molecules. …”
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“…Here, we provide a fully quantum mechanical description of momentum- and energy-resolved exciton dynamics in monolayer molybdenum diselenide (MoSe(2)) including optical excitation, formation of excitons, radiative recombination as well as phonon-induced cascade-like relaxation down to the excitonic ground state. …”
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“…To address this question, we performed combined quantum mechanical/molecular mechanical proton transfer calculations with explicit treatment of the surrounding lipid membrane. …”
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“…For a 0.62 nm gap, the probable emergence of quantum mechanical effects renders an average electric field enhancement of 114-fold, 38.4% lower than classical predictions.…”
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“…We derive a rigorous, quantum mechanical map of fermionic creation and annihilation operators to continuous Cartesian variables that exactly reproduces the matrix structure of the many-fermion problem. …”
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“…Quantum mechanical scattering resonances for colliding particles occur when a continuum scattering state couples to a discrete bound state between them. …”
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“…Tunneling is the most fundamental quantum mechanical phenomenon with wide-ranging applications. …”
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“…To understand the reaction mechanism and the role of the solvent, quantum mechanical/molecular mechanical simulations using a polarizable multipolar force field with long–range electrostatic corrections were used to optimize the minimum energy paths (MEPs) associated with various possible reaction mechanisms employing the nudged elastic band (NEB) and the quadratic string method (QSM). …”
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“…In this work, we are able to isolate the contribution of surface adsorbates to the plasmon resonance by carefully selecting adsorbate isomers, using single-particle spectroscopy to obtain homogeneous linewidths, and comparing experimental results to high-level quantum mechanical calculations based on embedded correlated wavefunction theory. …”
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“…In this paper, we present a simple property-targeted quantitative design approach for atomic-level complexity in complex concentrated and high-entropy alloys, based on quantum-mechanically derived atomic-level pressure approximation. …”
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“…In addition to providing quantum-mechanical results for a broad range of reactions and surfaces from different publications, the database features a systematic, large-scale study of chemical adsorption and hydrogenation on bimetallic alloy surfaces. …”
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“…Raman detection of biomolecules such as glucose and nucleobases are also dramatically enhanced by the template. A reduced quantum mechanical model is formulated, comprising a minimum description of key components. …”
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“…From our research, the concept of geometric phases and associated quantum mechanical characters of the system has been clarified. …”
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“…Second sound is a quantum mechanical effect manifesting itself as a wave-like (in contrast with diffusion) heat transfer, or energy propagation, in a gas of quasi-particles. …”
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“…The use of computer simulations requires a balance between cost and accuracy: quantum-mechanical methods provide high accuracy but are computationally expensive and scale poorly to large systems, while classical force fields are cheap and scalable, but lack transferability to new systems. …”
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“…Detailed IR bands of compounds 1 and 2 were assigned by comparing experimentally measured spectra to individually animated modes of quantum mechanically computed spectra. We believe these compounds may be of use as bidentate ligands in the synthesis of novel organometallic compounds. …”
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