“…In this advanced review, we scrutinize various qualitative rules of orbital occupation and spin alignment, viz., the aufbau principle, Hund's multiplicity rule, and dynamic spin polarization concept, through the prism of quantum mechanics. While such rules hold in selected simple cases, in general the spin state of a system depends on a combination of electronic factors that include Coulomb and Pauli repulsion, nuclear attraction, kinetic energy, orbital relaxation, and static correlation. …”
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“…We present here an approach that integrates our previously described hierarchical GPCR modelling protocol (HGMP) and the fragment molecular orbital (FMO) quantum mechanics (QM) method to explore the interactions and selectivity of the human orexin-2 receptor (OX(2)R) and its recently discovered nonpeptidic agonists. …”
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“…Since the parity-time-([Formula: see text] -) symmetric quantum mechanics was put forward, fundamental properties of some linear and nonlinear models with [Formula: see text] -symmetric potentials have been investigated. …”
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“…In this context, experimental realizations of multipartite photon states would enable improved tests of the foundations of quantum mechanics as well as implementations of complex quantum optical networks and protocols. …”
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“…The uncertainty relation is a fundamental limit in quantum mechanics and is of great importance to quantum information processing as it relates to quantum precision measurement. …”
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“…Entanglement of states is one of the most surprising and counter-intuitive consequences of quantum mechanics, with potent applications in cryptography and computing. …”
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“…We report C1C2 photoreaction dynamics with ultrafast transient absorption and multi-pulse spectroscopy combined with target analysis and structure-based hybrid quantum mechanics/molecular mechanics calculations. Two relaxation pathways exist on the excited (S(1)) state through two conical intersections CI(1) and CI(2), that are reached via clockwise and counter-clockwise rotations: (i) the C13=C14 isomerization path with 450 fs via CI(1) and (ii) a relaxation path to the initial ground state with 2.0 ps and 11 ps via CI(2), depending on the hydrogen-bonding network, hence indicating active-site structural heterogeneity. …”
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“…ITC experiments and computational docking further reveal that Asp70 and substrate dTTP coordinate Mn(2+). Quantum mechanics calculations indicate that YhdE hydrolysis appears to follow a stepwise pathway in which a water molecule first attacks the α-phosphorus atom in the substrate, followed by the release of PPi from the pentavalent intermediate.…”
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“…Here we demonstrate that superfluidity can be completely restored for specific, arbitrarily large flow velocities above the critical velocity through quantum interference-induced resonances providing a nonlinear counterpart of the Ramsauer-Townsend effect occurring in ordinary quantum mechanics. We illustrate the robustness of this phenomenon through a thorough analysis in one dimension and prove its generality by showing the persistence of the effect in non-trivial 2d systems. …”
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“…Measurements in quantum mechanics can not only effectively freeze the quantum system (the quantum Zeno effect) but also accelerate the time evolution of the system (the quantum anti-Zeno effect). …”
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“…The presented experimental results and simulations of the ab initio quantum mechanics molecular dynamics prove that the structure of this new type of junction differs from all other known rectifying junctions at this time. …”
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“…Achieving the same level of control over macroscopic objects is expected to bring further advances in precision measurement, quantum information processing and fundamental tests of quantum mechanics. However, cavity optomechanical systems dominated by radiation pressure – so-called ‘optical springs’ – are inherently unstable due to the delayed dynamical response of the cavity. …”
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“…To gain insight into the mechanism and find the origin of this regioselectivity, we have done a quantum mechanics/molecular mechanics (QM/MM) study on wildtype and mutant structures. …”
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“…We propose the inference of the repulsion exponent through Hierarchical Bayesian uncertainty quantification We use experimental data of the radial distribution function and dimer interaction energies from quantum mechanics simulations. We find that the repulsion exponent p ≈ 6.5 provides an excellent fit for the experimental data of liquid argon, for a range of thermodynamic conditions, as well as for saturated argon vapour. …”
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“…The approach was accurate, efficient and simple in that site-by-site molecular modifications or complex quantum mechanics models were not required to predict λ(max). …”
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“…We think biological organization is guided by energetic changes on the level of quantum mechanics, interacting with the intention that again guides the energetic conformation of the fractal structures to gain disorders or healthiness. …”
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“…By employing density functional theory in a combination of quantum mechanics and molecular mechanics (QM/MM), we report a complete description of the molecular mechanism of LPMOs. …”
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“…Loss measurements are at the base of spectroscopy and imaging, thus permeating all the branches of science, from chemistry and biology to physics and material science. However, quantum mechanics laws set the ultimate limit to the sensitivity, constrained by the probe mean energy. …”
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“…Every quantum correlation can thus be understood as a correlation among a set of points of this S(7), computed using manifestly local spinors within S(3), thereby extending the stringent bounds of ±2 set by Bell inequalities to the bounds of [Formula: see text] on the strengths of all possible strong correlations, in the same quantitatively precise manner as that predicted within quantum mechanics. The resulting geometrical framework thus overcomes Bell’s theorem by producing a strictly deterministic and realistic framework that allows a locally causal understanding of all quantum correlations, without requiring either remote contextuality or backward causation. …”
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“…Here, we employ transition path sampling to gain insight into the catalytic mechanism, which provides unbiased atomic-level understanding of key order parameters involved in cleaving the strong glycosidic bond. Our hybrid quantum mechanics and molecular mechanics (QM/MM) simulations reveal a network of hydrogen bonding that aligns two active site water molecules that play key roles in hydrolysis: one water molecule drives the reaction by nucleophilic attack on the substrate and a second shuttles a proton to the putative base (D175) via a short water wire. …”
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