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  1. 1181
    “…In classical physics, there is a well-known theorem in which it is established that the energy per degree of freedom is the same. However, in quantum mechanics, due to the non-commutativity of some pairs of observables and the possibility of having non-Markovian dynamics, the energy is not equally distributed. …”
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    Correspondence between the Energy Equipartition Theorem in Classical Mechanics and Its Phase-Space Formulation in Quantum Mechanics
  2. 1182
    por Chandramohan, Uma Maheswari
    Publicado 2023
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    Computational biology of antibody epitope, tunnels and pores analysis of protein glutathione S-transferase P, and quantum mechanics
  3. 1183
    “…ProCS is parameterized against quantum mechanical (QM) calculations and reproduces high level QM results obtained for a small protein with an RMSD of 0.25 ppm (r = 0.94). …”
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    Protein Structure Validation and Refinement Using Amide Proton Chemical Shifts Derived from Quantum Mechanics
  4. 1184
    por Dapor, Maurizio
    Publicado 2018
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    Polarized electron beams elastically scattered by atoms as a tool for testing fundamental predictions of quantum mechanics
  5. 1185
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    Orientation of Laurdan in Phospholipid Bilayers Influences Its Fluorescence: Quantum Mechanics and Classical Molecular Dynamics Study †
  6. 1186
    “…In this paper the h-adaptive partition-of-unity method and the h- and hp-adaptive finite element method are applied to eigenvalue problems arising in quantum mechanics, namely, the Schrödinger equation with Coulomb and harmonic potentials, and the all-electron Kohn–Sham density functional theory. …”
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    Convergence study of the h-adaptive PUM and the hp-adaptive FEM applied to eigenvalue problems in quantum mechanics
  7. 1187
    “…Here, we apply the recently developed grand canonical potential kinetics (GCP-K) formulation of quantum mechanics to predict the kinetics as a function of applied potential (U) to determine faradic efficiency, turn over frequency, and Tafel slope for CO and H(2) production for all three sites. …”
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    Reaction mechanism and kinetics for CO(2) reduction on nickel single atom catalysts from quantum mechanics
  8. 1188
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    Supercomputing, Docking and Quantum Mechanics in Quest for Inhibitors of Papain-like Protease of SARS-CoV-2
  9. 1189
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    Chemical reaction-transport model of oxidized diethylzinc based on quantum mechanics and computational fluid dynamics approaches
  10. 1190
    por Kobayashi, T
    Publicado 1994
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    A decoherence mechanism and thermal and non-thermal equilibrium in a solvable quantum-mechanical process
  11. 1191
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    High-Order Quantum-Mechanical Analysis of Hydrogen Bonding in Hachimoji and Natural DNA Base Pairs
  12. 1192
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    Simulation of polymeric mixed ionic and electronic conductors with a combined classical and quantum mechanical model
  13. 1193
    “…In this article, the convergence of quantum mechanical (QM) free‐energy simulations based on molecular dynamics simulations at the molecular mechanics (MM) level has been investigated. …”
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    Converging ligand‐binding free energies obtained with free‐energy perturbations at the quantum mechanical level
  14. 1194
    por Zhang, Dawei
    Publicado 2017
    “…Molecular fractionation with conjugate caps (MFCC) method is introduced for the efficient estimation of quantum mechanical (QM) interaction energies between nanomaterial (carbon nanotube, fullerene, and graphene surface) and ligand (charged and neutral). …”
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    Quantum mechanical calculation of nanomaterial-ligand interaction energies by molecular fractionation with conjugated caps method
  15. 1195
    por Rajabi, Fereshteh, Houde, Martin
    Publicado 2017
    “…The evidence of superradiance in this source further suggests the existence of entangled quantum mechanical states, involving a very large number of molecules, over distances of up to a few kilometers in the interstellar medium.…”
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    Explaining recurring maser flares in the ISM through large-scale entangled quantum mechanical states
  16. 1196
    “…Then, we revise the main topographical features, including stationary points and interstate crossings, of their potential energy surfaces based on quantum mechanical calculations and we conclude, by combining the outcome of different spectroscopic techniques and molecular dynamics simulations, with the mechanism by which these nucleobase analogs populate their triplet excited states, which are at the origin of their photosensitizing properties.…”
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    Photophysics and Photochemistry of Canonical Nucleobases’ Thioanalogs: From Quantum Mechanical Studies to Time Resolved Experiments
  17. 1197
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    Cost-Effective Quantum Mechanical Approach for Predicting Thermodynamic and Mechanical Stability of Pure-Silica Zeolites
  18. 1198
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    Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases
  19. 1199
    “…We present a quantum-mechanical study of thermodynamic, structural, elastic, and magnetic properties of selected antiphase boundaries (APBs) in Fe [Formula: see text] Al with the D0 [Formula: see text] crystal structure with and without Cr atoms. …”
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    A Quantum–Mechanical Study of Clean and Cr–Segregated Antiphase Boundaries in Fe(3)Al
  20. 1200
    “…In the present work, we performed a complementary quantum mechanical (QM) study to describe the mechanism by which deprotonated pralidoxime (2-PAM) could reactivate human (Homo sapiens sapiens) acetylcholinesterase (HssAChE) inhibited by the nerve agent VX. …”
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    Reactivation of VX-Inhibited Human Acetylcholinesterase by Deprotonated Pralidoxime. A Complementary Quantum Mechanical Study
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