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  1. 4681
    “…[Image: see text] This quantum mechanical study focuses on the designing of twelve (MPAM1–MPAM12) bithieno thiophene (BTTI) central core-based small molecules to explore optoelectronic properties as donor candidates for organic solar cells (OSCs) and hole transport materials (HTMs) accompanied by enhanced charge mobility for perovskite solar cells (PSCs). …”
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    Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells
  2. 4682
    “…To further validate the results, more accurate quantum mechanical (QM) calculations were also carried out, and the energetics between the QM and MM calculations are found to be similar. …”
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    Understanding the Effect of Functionalization on Loading Capacity and Release of Drug from Mesoporous Silica Nanoparticles: A Computationally Driven Study
  3. 4683
    “…Here, we investigate the mechanism of how the conserved protein environment induces mixed-valence pair formation in the Fe(4)S(4) clusters, F(X), F(A), and F(B) in photosystem I, using a quantum mechanical/molecular mechanical approach. Exchange coupling between Fe sites is predominantly determined by the shape of the Fe(4)S(4) cluster, which is stabilized by the preorganized protein electrostatic environment. …”
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    Mechanism of Mixed-Valence Fe(2.5+)···Fe(2.5+) Formation in Fe(4)S(4) Clusters in the Ferredoxin Binding Motif
  4. 4684
    por Chen, Taoyi, Manz, Thomas A.
    Publicado 2019
    “…Diatomic molecules are the smallest molecules possessing chemical bonds and play key roles in atmospheric chemistry, biochemistry, lab chemistry, and chemical manufacturing. Here we quantum-mechanically calculate bond orders for 288 diatomic molecules and ions. …”
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    Bond orders of the diatomic molecules
  5. 4685
    por Orabi, Esam A.
    Publicado 2018
    “…While crystal structures show the amine-one form, the identity of the tautomeric form in solution and the structure–antioxidant activity relationship of these compounds are not clear. We perform quantum mechanical investigations on nine 4-acylpyrazolone-based Schiff bases at the B3LYP/6-311++G(d,p) level of theory in the gas phase and in chloroform, dimethyl sulfoxide, and water using the polarizable continuum model (PCM). …”
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    Tautomerism and antioxidant activity of some 4-acylpyrazolone-based Schiff bases: a theoretical study
  6. 4686
    por Cerdán, Luis, Roca-Sanjuán, Daniel
    Publicado 2022
    “…[Image: see text] The theoretical prediction of molecular electronic spectra by means of quantum mechanical (QM) computations is fundamental to gain a deep insight into many photophysical and photochemical processes. …”
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    Reconstruction of Nuclear Ensemble Approach Electronic Spectra Using Probabilistic Machine Learning
  7. 4687
    “…Most of the input rate constants for this kinetic model are obtained from previous experimental measurements and quantum mechanical/molecular mechanical free-energy simulations. …”
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    Kinetic model for reversible radical transfer in ribonucleotide reductase
  8. 4688
    “…After applying the quantum-mechanical harmonic oscillator entropy formalism, we establish a similarly strong linear relationship for X-ray crystallographic B-factors. …”
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    Self-Consistent Framework Connecting Experimental Proxies of Protein Dynamics with Configurational Entropy
  9. 4689
    “…Using T1 relaxation experiments and 2D DOSY it was illustrated that both cyclodextrin vehicles can host quercetin. Quantum mechanical calculations showed the formation of hydrogen bonds between QUE with 2HP-β-CD and 2,6Μe-β-CD. …”
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    Comparative Interaction Studies of Quercetin with 2-Hydroxyl-propyl-β-cyclodextrin and 2,6-Methylated-β-cyclodextrin
  10. 4690
    “…Here, we show the derivation of L-DOPA and Droxidopa OPLS all atom (AA) force field (FF) parameters via quantum mechanical (QM) calculations, molecular dynamics (MD) simulations in aqueous solutions of the two catecholamines and the molecular docking of both ligands into rigid and flexible [Formula: see text] (2)AR models. …”
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    L-DOPA and Droxidopa: From Force Field Development to Molecular Docking into Human β(2)-Adrenergic Receptor
  11. 4691
    “…Horse liver alcohol dehydrogenase catalyzes hydrogen transfer with quantum-mechanical tunneling that involves fast motions in the active site. …”
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    Dependence of crystallographic atomic displacement parameters on temperature (25–150 K) for complexes of horse liver alcohol dehydrogenase
  12. 4692
    “…Therefore, for the Kaempferol and Quercetin complexes, hybrid quantum mechanical/molecular mechanical (QM/MM) geometry and frequency calculations were performed, followed by the local mode analysis developed in our group to quantify Kaempferol-NS and Quercetin-NS hydrogen bonding. …”
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    Papaya Leaf Extracts as Potential Dengue Treatment: An In-Silico Study
  13. 4693
    “…Density functional theory-based quantum mechanical calculations have been performed in order to unravel the extraction mechanism with the present solvent system.…”
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    Separation of Radioactive Ruthenium from Alkaline Solution: A Solvent Extraction and Detailed Mechanistic Approach
  14. 4694
    por Kong, Linghan, Bryce, Richard A.
    Publicado 2022
    “…Relative to coupled‐cluster quantum mechanical calculations, we find that ANI‐1ccx most accurately reproduces the ring pucker energy landscape for these molecules, with a correlation coefficient r (2) of 0.83. …”
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    Modeling pyranose ring pucker in carbohydrates using machine learning and semi‐empirical quantum chemical methods
  15. 4695
    “…Here, we study the NH(3)-SCR reaction mechanism on Cu-CHA using the hybrid quantum mechanical/molecular mechanical (QM/MM) technique and investigate the effects of solvent on the reactivity of active Cu species. …”
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    Influence of Solvent on Selective Catalytic Reduction of Nitrogen Oxides with Ammonia over Cu-CHA Zeolite
  16. 4696
    “…Guided by previously reported electrostatic spectral tunning maps (ESTMs) of the flavin cofactor and by quantum mechanical/molecular mechanical (QM/MM) calculations reported in this work, we suggest an alternative strategy: placing a negatively charged amino acid near flavin’s N1 atom. …”
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    Alternative Strategy for Spectral Tuning of Flavin-Binding Fluorescent Proteins
  17. 4697
    “…The quantization of the electromagnetic field leads directly to the existence of quantum mechanical states, called Fock states, with an exact integer number of photons. …”
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    Creating large Fock states and massively squeezed states in optics using systems with nonlinear bound states in the continuum
  18. 4698
    “…By reducing the side chain length of Nle(εNHCOCF(2)X) to Abu(γNHCOCF(2)X) as control experiments and through quantum mechanical calculations, we suggest that the observed affinity enhancement is related to halogen bond-induced intramolecular stabilization of the α-helical binding mode of the peptide or a direct interaction with His54 in human Mdm4.…”
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    Synthesis of Amino Acids Bearing Halodifluoromethyl Moieties and Their Application to p53-Derived Peptides Binding to Mdm2/Mdm4
  19. 4699
    “…The chemical interaction between SN-CNPs and phospholipid modeled using quantum mechanical calculations further support our hypothesis that the phosphatase and antimicrobial properties of SN-CNPs are due to the thiol group on the SN-CNPs, which is a mimic of the cysteine-based protein phosphatase. …”
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    Novel carbon nanozymes with enhanced phosphatase-like catalytic activity for antimicrobial applications
  20. 4700
    “…We can check these geometries and energies using an implementation of ANI, a neural network-based quantum-mechanical evaluation of the ligand stacking energies. …”
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    Docking for molecules that bind in a symmetric stack with SymDOCK
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