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  1. 1201
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    Quantum mechanical simulation of Chloroquine drug interaction with C60 fullerene for treatment of COVID-19
  2. 1202
    “…For the first time, at the MP2/6-311++G(2df,pd)//B3LYP/6-311++G(d,p) level of theory, a comprehensive quantum-mechanical investigation of the physico-chemical mechanism of the tautomeric wobblization of the four biologically-important G·C nucleobase pairs by the participation of the monomers in rare, in particular mutagenic, tautomeric forms (marked with an asterisk) was provided. …”
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    A Quantum-Mechanical Looking Behind the Scene of the Classic G·C Nucleobase Pairs Tautomerization
  3. 1203
    “…Furthermore, various quantum mechanical analyses, including energy studies, evaluation of the reactivity parameters, examination of the electron localisation and delocalisation properties, as well as assessment of the nonlinear optical (NLO) properties and information entropy, were conducted herein. …”
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    Structural investigations, quantum mechanical studies on proton and metal affinity and biological activity predictions of selpercatinib
  4. 1204
    “…We introduce a new method that combines machine-learned reaction representation with selected quantum mechanical descriptors to predict regio-selectivity in general substitution reactions. …”
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    Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors
  5. 1205
    “…To that end, we used a quantum mechanical calculation to thoroughly investigate the oxidative scission of the carbon-carbon (C–C) backbone in polyethylene (PE). …”
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    Quantum Mechanical Investigation of the Oxidative Cleavage of the C–C Backbone Bonds in Polyethylene Model Molecules
  6. 1206
    por Delle Piane, Massimo, Corno, Marta
    Publicado 2022
    “…This work reports for the first time a quantum mechanical study of the interactions of a model benzodiazepine drug, i.e., nitrazepam, with various models of amorphous silica surfaces, differing in structural and interface properties. …”
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    Can Mesoporous Silica Speed Up Degradation of Benzodiazepines? Hints from Quantum Mechanical Investigations
  7. 1207
    “…The impact of different initial conditions in non-adiabatic trajectory surface hopping dynamics within a hybrid quantum mechanical/molecular mechanics scheme is investigated. …”
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    Sampling effects in quantum mechanical/molecular mechanics trajectory surface hopping non-adiabatic dynamics
  8. 1208
    “…Correction for ‘Acridinedione as selective flouride ion chemosensor: a detailed spectroscopic and quantum mechanical investigation’ by Nafees Iqbal et al., RSC Adv., 2018, 8, 1993–2003.…”
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    Correction: Acridinedione as selective flouride ion chemosensor: a detailed spectroscopic and quantum mechanical investigation
  9. 1209
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    Low-Frequency Vibrational Spectroscopy and Quantum Mechanical Simulations of the Crystalline Polymorphs of the Antiviral Drug Ribavirin
  10. 1210
    por Prugovecki, Eduard
    Publicado 1984
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    Stochastic quantum mechanics and quantum spacetime: a consistent unification of relativity and quantum theory based on stochastic spaces
  11. 1211
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    Probing the Boundary between Classical and Quantum Mechanics by Analyzing the Energy Dependence of Single-Electron Scattering Events at the Nanoscale
  12. 1212
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    Quantum Mechanics/Molecular Mechanics Modeling of Regioselectivity of Drug Metabolism in Cytochrome P450 2C9
  13. 1213
    “…A combination of the advanced chemometrics method with quantum mechanics calculation was for the first time applied to explore a facile yet efficient analysis strategy to thoroughly resolve femtosecond transient absorption spectroscopy of ortho-nitroaniline (ONA), served as a model compound of important nitroaromatics and explosives. …”
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    A Combination of Chemometrics and Quantum Mechanics Methods Applied to Analysis of Femtosecond Transient Absorption Spectrum of Ortho-Nitroaniline
  14. 1214
    “…In this work we present a computational study using density functional theory methods on active site model complexes alongside quantum mechanics/molecular mechanics calculations on full enzyme structures of cytochrome P450 enzymes. …”
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    Quantum Mechanics/Molecular Mechanics Studies on the Relative Reactivities of Compound I and II in Cytochrome P450 Enzymes
  15. 1215
    “…The absorption properties of Temoporfin, a second-generation photosensitizer employed in photodynamic therapy, are calculated with an electrostatic-embedding quantum mechanics/molecular mechanics (QM/MM) scheme in methanol. …”
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    Assessing Configurational Sampling in the Quantum Mechanics/Molecular Mechanics Calculation of Temoporfin Absorption Spectrum and Triplet Density of States
  16. 1216
    “…In this manuscript we propose a model and mechanism for mind's effect on the matter using an extended Bohmian quantum mechanics and Avicenna's ideas. We show that mind and mental states can affect brain's activity without any violation of physical laws. …”
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    A proposed mechanism for mind-brain interaction using extended Bohmian quantum mechanics in Avicenna's monotheistic perspective
  17. 1217
    por Znojil, Miloslav
    Publicado 2020
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    Theory of Response to Perturbations in Non-Hermitian Systems Using Five-Hilbert-Space Reformulation of Unitary Quantum Mechanics
  18. 1218
    “…In order to complement the experimental study and rationalize the impact of the non-natural W nucleoside on the structure, stability and dynamics of DNA structures, we performed quantum mechanics (QM) calculations along with molecular dynamics (MD) simulations. …”
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    Replacing thymine with a strongly pairing fifth Base: A combined quantum mechanics and molecular dynamics study
  19. 1219
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    Advances in the Understanding of the Transfer of Saccharides through NF Membranes in the Presence of Electrolytes by Coupling Quantum Mechanics and Thermodynamic Methods
  20. 1220
    “…In this perspective, we present quantum mechanical and machine learning approaches to tackle various aspects of thermocatalytic reduction of CO(2) to methanol, using H(2) as a reducing agent. …”
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    CO(2) Utilization Through its Reduction to Methanol: Design of Catalysts Using Quantum Mechanics and Machine Learning
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