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  1. 3841
    “…Through a synergistic combination of experiments and quantum mechanical modelling, we show that the response of the system is governed by intramolecular dynamics, occurring one order of magnitude faster with respect to the uncoupled excited molecule relaxation to the ground state.…”
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    Sub-picosecond collapse of molecular polaritons to pure molecular transition in plasmonic photoswitch-nanoantennas
  2. 3842
    “…For the periodic table of elements as well as small molecules, our model accurately reproduces atomic (spatial) polarization potentials and multipolar dispersion coefficients, elucidating the high promise of the presented model in the development of next-generation quantum-mechanical force fields for (bio)molecular simulations.…”
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    Optimized Quantum Drude Oscillators for Atomic and Molecular Response Properties
  3. 3843
    “…In the present work, we have used classical molecular dynamics and quantum mechanical density functional theory modeling to investigate the grain size-dependent thermal expansion coefficient (CTE) of nanocrystalline Cu. …”
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    Grain Size-Dependent Thermal Expansion of Nanocrystalline Metals
  4. 3844
    “…[Image: see text] High-throughput first-principles calculations, based on solving the quantum mechanical many-body problem for hundreds of materials in parallel, have been successfully applied to advance many materials-based technologies, from batteries to hydrogen storage. …”
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    TribChem: A Software for the First-Principles, High-Throughput Study of Solid Interfaces and Their Tribological Properties
  5. 3845
    “…Green fluorescent protein (GFP) and GFP-like fluorescent proteins owe their photophysical properties to an autocatalytically formed intrinsic chromophore. According to quantum mechanical calculations, the excited state of chromophore model systems has significant dihedral freedom, which may lead to fluorescence quenching intersystem crossing. …”
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    Photophysics and Dihedral Freedom of the Chromophore in Yellow, Blue, and Green Fluorescent Protein
  6. 3846
    “…In the crystal, mol­ecules are held together by O—H⋯O hydrogen bonds. A quantum-mechanical ab initio Roothan Hartree–Fock calculation on the isolated mol­ecule gives values for bond lengths and valency angles close to the experimental values. …”
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    19β,28-Ep­oxy-18α-olean-3β-ol
  7. 3847
    “…In the crystal, the mol­ecules are O—H⋯O hydrogen bonded via the hy­droxy group and the carbonyl group of the carbamate function into chains running along the c axis. A quantum-mechanical ab initio Roothaan Hartree–Fock calculation of the equilibrium geometry of the isolated mol­ecule gives values for bond-lengths and valency angles close to the experimental values. …”
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    3β-Hy­droxy­lup-20(29)-en-28-yl 1H-imidazole-1-carboxyl­ate
  8. 3848
    “…In the crystal, the mol­ecules are connected by O—H⋯O hydrogen bonds involving the hydroxyl and carbonyl groups, forming a three-dimensional network. A quantum mechanical ab initio Roothan Hartree–Fock calculation of the free mol­ecule gives bond lengths, valency angles and ring torsion angles of the free molecule at equilibrium geometry (energy minimum) close to the experimental values.…”
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    3β,5α,6β-Trihy­droxy­androstan-17-one
  9. 3849
    por Putz, Mihai V
    Publicado 2012
    “…BACKGROUND: The alternative quantum mechanical description of total energy given by Bohmian theory was merged with the concept of the golden ratio and its appearance as the Heisenberg imbalance to provide a new density-based description of the valence atomic state and reactivity charge with the aim of clarifying their features with respect to the so-called DFT ground state and critical charge, respectively. …”
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    Valence atom with bohmian quantum potential: the golden ratio approach
  10. 3850
    “…Predicting and controlling quantum mechanical phenomena require knowledge of the system Hamiltonian. …”
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    Unraveling quantum pathways using optical 3D Fourier-transform spectroscopy
  11. 3851
    “…[Image: see text] Helium droplets provide the possibility to study phenomena at the very low temperatures at which quantum mechanical effects are more pronounced and fewer quantum states have significant occupation probabilities. …”
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    Detection of Negative Charge Carriers in Superfluid Helium Droplets: The Metastable Anions He(*–) and He(2)(*–)
  12. 3852
    “…The giant responses are caused by spin-dependent charge oscillation between magnetic granules via quantum-mechanical tunnelling. A possible application of such insulating nanogranular materials with giant response is in the construction of a tunable device, in which impedance components such as capacitance and inductance are tunable at room temperature.…”
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    Giant dielectric and magnetoelectric responses in insulating nanogranular films at room temperature
  13. 3853
    “…Coupling electromagnetic waves in a cavity and mechanical vibrations via the radiation pressure of photons is a promising platform for investigations of quantum–mechanical properties of motion. A drawback is that the effect of one photon tends to be tiny, and hence one of the pressing challenges is to substantially increase the interaction strength. …”
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    Cavity optomechanics mediated by a quantum two-level system
  14. 3854
    “…Here we develop a quantum mechanical framework and apply first-principles calculations to study the energy distribution and scattering processes of HCs generated by SPPs in Au and Ag. …”
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    Theory and computation of hot carriers generated by surface plasmon polaritons in noble metals
  15. 3855
    “…The proposed theoretical model suggests that these oscillations arise from quantum mechanical interference in the transition region induced by sliding of individual graphene layers with respect to each other. …”
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    Electromechanical oscillations in bilayer graphene
  16. 3856
    “…Our study reveals that the ground state of plutonium is governed by valence fluctuations, that is, a quantum mechanical superposition of localized and itinerant electronic configurations as recently predicted by dynamical mean field theory. …”
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    The valence-fluctuating ground state of plutonium
  17. 3857
    “…Duplexes consisting of CCUG repeats are thermodynamically less stable than the trinucleotide repeats involved in the TRED genetic disorders, but introducing LNA residues increases their stability and raises the melting temperature of the studied oligomers by ∼10°C, allowing detailed crystallographic studies. Quantum mechanical calculations were performed to test the possibility of the tautomeric transitions or protonation within the noncanonical pairs. …”
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    Watson–Crick-like pairs in CCUG repeats: evidence for tautomeric shifts or protonation
  18. 3858
    “…The absolute configurations were supported by comparison of the experimental circular dichroism (CD) spectra with the calculated electronic CD (ECD) spectra of 1−3, their aglycones, and model compounds based on quantum-mechanical time-dependent density functional theory. …”
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    Sesquiterpene glycosides from the roots of Codonopsis pilosula
  19. 3859
    “…In solid-state systems, this simple quantum mechanical principle has far-reaching consequences: the interplay of several degrees of freedom close to charge, spin or orbital instabilities combined with the disparity of the time scales associated to their fluctuations can lead to seemingly contradictory experimental findings. …”
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    Uncertainty principle for experimental measurements: Fast versus slow probes
  20. 3860
    “…This “reverse engineering” of superradiance not only provides an avenue towards non-linear and quantum mechanical phenomena at x-ray energies, but also leads to a unified view on and a better understanding of superradiance across different physical systems.…”
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    Tailoring superradiance to design artificial quantum systems
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