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  1. 1221
    por Li, Wei, Ma, Haibo, Li, Shuhua, Ma, Jing
    Publicado 2021
    “…Electronic structure methods based on quantum mechanics (QM) are widely employed in the computational predictions of the molecular properties and optoelectronic properties of molecular materials. …”
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    Computational and data driven molecular material design assisted by low scaling quantum mechanics calculations and machine learning
  2. 1222
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    Carbon Monoxide Binding to the Iron–Molybdenum Cofactor of Nitrogenase: a Detailed Quantum Mechanics/Molecular Mechanics Investigation
  3. 1223
    “…In this work, we revised a well‐established molecular mechanics' force field and applied a hybrid quantum mechanics and machine learning approach to parametrize the hydrogen‐bonding (HB) potentials of small molecules, improving this aspect of the molecular description. …”
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    Combining machine learning and quantum mechanics yields more chemically aware molecular descriptors for medicinal chemistry applications
  4. 1224
    “…Here we provide insight into these processes by classical molecular dynamics and quantum mechanics/molecular mechanics free energy calculations on the d(GpCpGpApApGpC) heptamer, for which a wealth of experiments is available. …”
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    Proton Transfers to DNA in Native Electrospray Ionization Mass Spectrometry: A Quantum Mechanics/Molecular Mechanics Study
  5. 1225
    “…The relation of the Feynman path integral to the probability representation of quantum mechanics is established.…”
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    Quantum Oscillator at Temperature T and the Evolution of a Charged-Particle State in the Electric Field in the Probability Representation of Quantum Mechanics
  6. 1226
    por Kobayashi, T
    Publicado 1994
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    Exactly solvable quantum macroscopic motions and decoherence mechanism based on many quantum-mechanical space theory
  7. 1227
    por Snyder, D
    Publicado 2002
    “…A straightforward explanation of fundamental tenets of quantum mechanics concerning the wave function results in the thesis that the quantum mechanical wave function is a link between human cognition and the physical world. …”
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    On the Quantum Mechanical Wave Function as a Link Between Cognition and the Physical World: A Role for Psychology
  8. 1228
    por Van Hooydonk, G
    Publicado 2005
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    Antisymmetry in hydrogenic HH+ and antihydrogenic antiHH+ cations: classical and ab initio quantum mechanical calculations
  9. 1229
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    Preferability of Molnupiravir, an Anti-COVID-19 Drug, toward Purine Nucleosides: A Quantum Mechanical Study
  10. 1230
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    A transferable quantum mechanical energy model for intermolecular interactions using a single empirical parameter
  11. 1231
    por Sun, Hao, Scott, Dennis O.
    Publicado 2011
    “…Here, we applied theoretical approaches including the molecular mechanics-based docking to study the binding patterns and quantum mechanics-based reactivity calculations. They were supported by the experimental human liver microsomal clearance and P450 isoform phenotyping data. …”
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    Metabolism of 4-Aminopiperidine Drugs by Cytochrome P450s: Molecular and Quantum Mechanical Insights into Drug Design
  12. 1232
    “…[Image: see text] Quantum mechanical (QM) calculations of noncovalent interactions are uniquely useful as tools to test and improve molecular mechanics force fields and to model the forces involved in biomolecular binding and folding. …”
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    Quantum Mechanical Calculation of Noncovalent Interactions: A Large-Scale Evaluation of PMx, DFT, and SAPT Approaches
  13. 1233
    por Hofer, Thomas S., de Visser, Sam P.
    Publicado 2018
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    Editorial: Quantum Mechanical/Molecular Mechanical Approaches for the Investigation of Chemical Systems – Recent Developments and Advanced Applications
  14. 1234
    por Watanabe, Hiroshi C.
    Publicado 2018
    “…For condensed systems, the incorporation of quantum chemical solvent effects into molecular dynamics simulations has been a major concern. To this end, quantum mechanical/molecular mechanical (QM/MM) techniques are popular and powerful options to treat gigantic systems. …”
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    Improvement of Performance, Stability and Continuity by Modified Size-Consistent Multipartitioning Quantum Mechanical/Molecular Mechanical Method
  15. 1235
    “…The present research investigated the catalytic mechanism of P450 monooxygenases by quantum mechanics to determine the bio-catalytic degradation of PE or PS. …”
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    A Quantum Mechanism Study of the C-C Bond Cleavage to Predict the Bio-Catalytic Polyethylene Degradation
  16. 1236
    “…Using the intrinsic bond orbital (IBO) analysis based on accurate quantum mechanical calculations of the reaction path for the epoxidation of propene using peroxyacetic acid, we find that the four commonly used curly arrows for representing this reaction mechanism are insufficient and that seven curly arrows are required as a result of changes to σ and π bonding interactions, which are usually neglected in all textbook curly arrow representations. …”
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    Epoxidation of Alkenes by Peracids: From Textbook Mechanisms to a Quantum Mechanically Derived Curly‐Arrow Depiction
  17. 1237
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    Accurate Prediction of Absorption Spectral Shifts of Proteorhodopsin Using a Fragment-Based Quantum Mechanical Method
  18. 1238
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    Electrochemical and quantum mechanical investigation of various small molecule organic compounds as corrosion inhibitors in mild steel
  19. 1239
    “…[Image: see text] A new approach is presented to improve the performance of semiempirical quantum mechanical (SQM) methods in the description of noncovalent interactions. …”
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    New Approach for Correcting Noncovalent Interactions in Semiempirical Quantum Mechanical Methods: The Importance of Multiple-Orientation Sampling
  20. 1240
    por Rossi, Vincent M.
    Publicado 2023
    “…A fundamental, Quantum Mechanical description of photoactivation of a generic photosensitizer and the ensuing transfer of energy to endogenous oxygen as part of the Type II pathway to photodamage during photodynamic therapy (PDT) is presented. …”
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    A Quantum Mechanical Description of Photosensitization in Photodynamic Therapy using a Two-Electron Molecule Approximation
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