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  1. 1241
    “…The development of mathematically complete and consistent models solving the so-called "measurement problem", strongly renewed the interest of the scientific community for the foundations of quantum mechanics, among these the Dynamical Reduction Models posses the unique characteristic to be experimentally testable. …”
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    Beyond quantum mechanics? Hunting the 'impossible' atoms (Pauli Exclusion Principle violation and spontaneous collapse of the wave function at test)
  2. 1242
    por Cahay, Marc, Bandyopadhyay, Supriyo
    Publicado 2017
    “…This topical and timely textbook is a collection of problems for students, researchers, and practitioners interested in state-of-the-art material and device applications in quantum mechanics. Most  problem are relevant either to a new device or a device concept or to current research topics which could spawn new technology. …”
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    Problem solving in quantum mechanics: from basics to real-world applications for materials scientists, applied physicists, and devices engineers
  3. 1243
    “…The energy eigenvalues and corresponding radial wave functions are defined for any $l \neq 0$ angular momentum case via the Nikiforov–Uvarov (NU) and supersymmetric quantum mechanics (SUSY QM) methods. Thanks to both methods, equivalent expressions are obtained for the energy eigenvalues, and the expression of radial wave functions transformations to each other is presented. …”
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    Analytical bound-state solutions of the Schrödinger equation for the Manning–Rosen plus Hulthén potential within SUSY quantum mechanics
  4. 1244
    “…We examine the reaction mechanism using the new grand canonical potential kinetics (GCP-K) or grand canonical quantum mechanics (GC-QM) computational methodology, which obtains reaction rates at constant applied potential to compare directly with experimental results (rather than at constant electrons as in standard QM). …”
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    Online Artículo Texto
    CO(2) Reduction to Methane and Ethylene on a Single-Atom Catalyst: A Grand Canonical Quantum Mechanics Study
  5. 1245
    “…Here we derive a semiclassical extension of quantum mechanics that applies to different metrics, but under the assumption of weak gravity. …”
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    Testing quantum mechanics in non-Minkowski space-time with high power lasers and 4(th) generation light sources
  6. 1246
    por Dapor, Maurizio
    Publicado 2018
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    Publisher Correction: Polarized electron beams elastically scattered by atoms as a tool for testing fundamental predictions of quantum mechanics
  7. 1247
    “…To understand the mechanism of photoinduced isomerisation and conformational control in these complex biological environments, we employ a Quantum Mechanics/Molecular Mechanics (QM/MM) approach in conjunction with nonadiabatic Surface Hopping (SH) dynamics. …”
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    Azobenzene as a photoregulator covalently attached to RNA: a quantum mechanics/molecular mechanics-surface hopping dynamics study
  8. 1248
    “…The crystal structure revealed a bridging 4-atom ligand between two Fe atoms, proposed to be either a CO(3)(2–) or NO(3)(–) ligand. Using a quantum mechanics/molecular mechanics model of the VFe protein, starting from the 1.35 Å crystal structure, we have systematically explored multiple computational models for FeVco, considering either a CO(3)(2–) or NO(3)(–) ligand, three different redox states, and multiple broken-symmetry states. …”
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    Quantum Mechanics/Molecular Mechanics Study of Resting-State Vanadium Nitrogenase: Molecular and Electronic Structure of the Iron–Vanadium Cofactor
  9. 1249
    “…The presence of Mg(2+) in the binding pocket induces SAM to adopt a unique bent shape required for the methyl transfer activity and causes a structural reorganization of the active site. Quantum mechanical calculations show that the methyl transfer is energetically feasible only when Mg(2+) is bound in the position revealed by the MD simulations, demonstrating that its function is to align the active site residues within the topological knot-fold in a geometry optimal for catalysis. …”
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    Mg(2+)-Dependent Methyl Transfer by a Knotted Protein: A Molecular Dynamics Simulation and Quantum Mechanics Study
  10. 1250
    “…The magnetic property in water was determined by carrying out Monte Carlo statistical mechanics sampling combined with quantum mechanics calculations based on the gauge-including atomic orbitals approach. …”
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    (15)N NMR Shifts of Eumelanin Building Blocks in Water: A Combined Quantum Mechanics/Statistical Mechanics Approach
  11. 1251
    “…In this in silico research, we investigated the Keap1 inhibiting potential of fifty (50) antioxidants using pharmacokinetic ADMET profiling, bioactivity assessment, physicochemical studies, molecular docking investigation, molecular dynamics and Quantum mechanical-based Density Functional Theory (DFT) studies using Keap1 as the apoprotein control. …”
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    Molecular dynamics, quantum mechanics and docking studies of some Keap1 inhibitors – An insight into the atomistic mechanisms of their antioxidant potential
  12. 1252
    “…Furthermore, the simulation results from quantum mechanics (QM) and molecular dynamics (MD) revealed that the higher chiral recognition ability of C(14)-l-Thea compared to C(14)-l-Phe that originated from the interaction difference between C(14)-l-Thea and Asp enantiomers was larger than that between C(14)-l-Phe and Asp enantiomers. …”
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    Direct Crystallization Resolution of Racemates Enhanced by Chiral Nanorods: Experimental, Statistical, and Quantum Mechanics/Molecular Dynamics Simulation Studies
  13. 1253
    por Karlsson, B R
    Publicado 1978
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    On the unique solution of the quantum mechanical problem of four and more particles: Comment on a letter by Komarov, Popova and Shablov
  14. 1254
    por Tomaschitz, R
    Publicado 1989
    “…To those trajectories which are bounded and recurrent in both directions of the time evolution a fractal limit set is associated whose Hausdorff dimension is intimately connected with the quantum mechanical energy ground state, determined by the Schrodinger operator on the manifold. …”
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    On the Calculation of Quantum Mechanical Ground States from Classical Geodesic Motion on Certain Spaces of Constant Negative Curvature
  15. 1255
    “…The rational design of molecules with targeted quantum-mechanical (QM) properties requires an advanced understanding of the structure–property/property–property relationships (SPR/PPR) that exist across chemical compound space (CCS). …”
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    “Freedom of design” in chemical compound space: towards rational in silico design of molecules with targeted quantum-mechanical properties
  16. 1256
    por Rourk, Christopher
    Publicado 2023
    “…In Computing the Integrated Information of a Quantum Mechanism, the authors extend IIT from digital gates to a quantum CNOT logic gate, and while they explicitly distinguish the analysis from quantum theories of consciousness, they nonetheless provide an analytical road map for extending IIT not only to other quantum mechanisms but also to hybrid computing structures like the brain. …”
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    Comment on Albantakis et al. Computing the Integrated Information of a Quantum Mechanism. Entropy 2023, 25, 449
  17. 1257
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    Large-scale atomistic and quantum-mechanical simulations of a Nafion membrane: Morphology, proton solvation and charge transport
  18. 1258
    “…Herein, we use quantum mechanical/molecular mechanical (QM/MM) free energy simulations to investigate the mechanism of this ribozyme and to elucidate the roles of the catalytic metal ion. …”
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    Quantum Mechanical/Molecular Mechanical Free Energy Simulations of the Self-Cleavage Reaction in the Hepatitis Delta Virus Ribozyme
  19. 1259
    “…Diffusion-ordered NMR spectroscopy revealed that the diffusion coefficient of 3 mM of Trp-Leu (7.6 × 10(−11) m(2)/s) at a pulse field gradient in the range 0.05–0.3 T/m decreased in the presence of 3 mM TSA (6.6 × 10(−11) m(2)/s), suggesting that Trp-Leu forms a complex with TSA. Quantum mechanical calculations and rotating frame nuclear Overhauser effect-NMR spectroscopy provided configuration information on the geometry of the complex that Trp-Leu formed with TSA (1:1 complex) with a ΔG energy of –8.7 kJ/mol. …”
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    Evaluating the Reduced Hydrophobic Taste Sensor Response of Dipeptides by Theasinensin A by Using NMR and Quantum Mechanical Analyses
  20. 1260
    por Lu, Jiarui, Lai, Wenzhen
    Publicado 2019
    “…Herein, we use in‐protein quantum mechanical/molecular mechanical (QM/MM) calculations to elucidate the reaction mechanism of the central double bond cleavage of phytoalexin resveratrol by NOV1. …”
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    Mechanistic Insights into a Stibene Cleavage Oxygenase NOV1 from Quantum Mechanical/Molecular Mechanical Calculations
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