Showing 121 - 133 results of 133 for search '"Quantum mechanics"' Refine Results
  1. 121
    Multiscale modeling of polycrystalline graphene: A comparison of structure and defect energies of realistic samples from phase field crystal models
    “..., thermal, or electronic properties. By fitting to quantum-mechanical density functional theory (DFT...”
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  2. 122
    Energetics and structure of grain boundary triple junctions in graphene
    “... with classical molecular dynamics simulations and quantum-mechanical density functional theory calculations. We...”
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  3. 123
    Kapitza thermal resistance across individual grain boundaries in graphene
    “... to the classical MD data. The corrected data are in good agreement with quantum mechanical Landauer-Butticker...”
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  4. 124
    The influence of dissipation in a 1D quantum metamaterial
    “... the transmission medium and the artificial atom using a fully quantum mechanical model. We consider a prototypical...”
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  5. 125
    Photoluminescence line shapes for color centers in silicon carbide from density functional theory calculations
    “... and optical signatures in particular is crucial. Here, we employ quantum mechanical density functional theory...”
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  6. 126
    Moiré patterns and inversion boundaries in graphene/hexagonal boron nitride bilayers
    “... and heights of g/hBN bilayers to those obtained from existing quantum-mechanical density functional theory...”
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  7. 127
    Entangled tetrahedron ground state and excitations of the magnetoelectric skyrmion material Cu2OSeO3
    “... the magnetoelectric effect determined within the present quantum-mechanical framework is also fully consistent...”
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  8. 128
    Efficient calculation of the lattice thermal conductivity by atomistic simulations with ab initio accuracy
    “... surface relevant to vibrational motion. They can be efficiently parametrized using quantum mechanical...”
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  9. 129
    OpenMolcas: From source code to insight
    by Ignacio Fernández Galván, Morgane Vacher, Ali Alavi, Celestino Angeli, Francesco Aquilante, Jochen Autschbach, Jie J Bao, Sergey I Bokarev, Nikolay A Bogdanov, Rebecca K Carlson, Liviu F Chibotaru, Joel Creutzberg, Nike Dattani, Mickaël G Delcey, Sijia S Dong, Andreas Dreuw, Leon Freitag, Luis Manuel Frutos, Laura Gagliardi, Frédéric Gendron, Angelo Giussani, Leticia Gonzalez, Gilbert Grell, Meiyuan Guo, Chad E Hoyer, Marcus Johansson, Sebastian Keller, Stefan Knecht, Goran Kovačević, Erik Källman, Giovanni Li Manni, Marcus Lundberg, Yingjin Ma, Sebastian Mai, João Pedro Malhado, Per Ake Malmqvist, Philipp Marquetand, Stefanie A Mewes, Jesper Norell, Massimo Olivucci, Markus Oppel, Quan Manh Phung, Kristin Pierloot, Felix Plasser, Markus Reiher, Andrew M Sand, Igor Schapiro, Prachi Sharma, Christopher J Stein, Lasse Kragh Sørensen, Donald G Truhlar, Mihkel Ugandi, Liviu Ungur, Alessio Valentini, Steven Vancoillie, Valera Veryazov, Oskar Weser, Tomasz A Wesolowski, Per-Olof Widmark, Sebastian Wouters, Alexander Zech, J Patrick Zobel, Roland Lindh
    Published 2019
    “... of adiabatic and nonadiabatic molecular dynamics and interfaces to tools for semiclassical and quantum...”
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  10. 130
    Quantum-corrected thickness-dependent thermal conductivity in amorphous silicon predicted by machine learning molecular dynamics simulations
    “... potential (NEP) trained against abundant reference data calculated at the quantum-mechanical density...”
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  11. 131
    Magnetization and spin dynamics of the spin S=12 hourglass nanomagnet Cu5(OH)2(NIPA)4·10H2O
    “... of the GS magnetic moment over the five Cu2+ spins. This is a purely quantum-mechanical effect since...”
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  12. 132
    A systematic analysis of excitonic properties to seek optimal singlet fission: the BN-substitution patterns in tetracene
    “... efficiencies could be strongly enhanced via the singlet fission (SF) mechanism, a quantum mechanical phenomenon...”
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  13. 133
    Surface hopping dynamics on vibronic coupling models
    “... surface hopping (SH). MCTDH is an accurate fully quantum-mechanical technique but often is feasible only...”
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