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  1. 1361
    por Ulian, Gianfranco, Valdrè, Giovanni
    Publicado 2022
    “…Alongside well known experimental approaches, in recent years the advances in both quantum mechanical methods and computational power have placed theoretical investigations as a complementary useful and powerful tool in this kind of study. …”
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    QUANTAS: a Python software for the analysis of thermodynamics and elastic behavior of solids from ab initio quantum mechanical simulations and experimental data
  2. 1362
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    σ-Hole and LP-Hole Interactions of Pnicogen···Pnicogen Homodimers under the External Electric Field Effect: A Quantum Mechanical Study
  3. 1363
    por van Holten, Theo
    Publicado 2017
    “…The world of atoms is strange and quantum mechanics, the theory of this world, is almost magic. …”
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    The atomic world spooky? It ain't necessarily so!: emergent quantum mechanics, how the classical laws of nature can conspire to cause quantum-like behaviour
  4. 1364
    por Pauli, Wolfgang
    Publicado 2004
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    Pauli Lecture Collection: Lectures on "Continuous groups and reflections in Quantum Mechanics" held at Berkeley (University of California) in spring 1958, lectures 1 to 28, manuscript
  5. 1365
    por Pauli, Wolfgang
    Publicado 2002
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    Pauli Manuscript Collection: Continuous groups in quantum mechanics, 1) Continuous Groups and their associated Lie Algebra, 2) Representations of Lie-rings and Lie-groups
  6. 1366
    “…Solvation free energies and association free energies of the optimized structures were then studied by Monte Carlo simulation and perturbation method in water environment. Outcomes of quantum mechanical calculations presented that interaction of keto form of sulfasalazine produce the most stable complexes with boron-nitride nanotube in gas phase. …”
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    Interaction of sulfasalazine with outer surface of boron-nitride nanotube as a drug carrier in aqueous solution: insights from quantum mechanics and Monte Carlo simulation
  7. 1367
    “…Here, we summarize recent advances and outstanding challenges in PSII structure–function determination with emphasis on the implementation of quantum mechanics/molecular mechanics techniques combined with isomorphous difference Fourier maps, direct methods, and high-resolution spectroscopy.…”
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    Insights into Photosystem II from Isomorphous Difference Fourier Maps of Femtosecond X-ray Diffraction Data and Quantum Mechanics/Molecular Mechanics Structural Models
  8. 1368
    por Zheng, Dong, Yuan, Ying, Wang, Feng
    Publicado 2022
    “…SORForM is designed to enable efficient computation of quantum mechanical (QM) forces for large molecules and is validated in the framework of adaptive force matching (AFM) to develop solute models in water. …”
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    Fragmentation Method for Computing Quantum Mechanics and Molecular Mechanics Gradients for Force Matching: Validation with Hydration Free Energy Predictions Using Adaptive Force Matching
  9. 1369
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    Quantum Mechanical Assessment of Protein–Ligand Hydrogen Bond Strength Patterns: Insights from Semiempirical Tight-Binding and Local Vibrational Mode Theory
  10. 1370
    por Sitha, Sanyasi
    Publicado 2023
    “…CONTEXT: With the advent of fast computing facilities, combined with rapid emerges of many new and intricate quantum mechanical functionals, computations with pure Hartree–Fock (HF) theory are now-a-days regarded as trivial or obsolete, or even considered as not reliable by many researchers. …”
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    Better performance of Hartree–Fock over DFT: a quantum mechanical investigation on pyridinium benzimidazolate types of zwitterions in the light of localization/delocalization issues
  11. 1371
    por Shahi, Masoumeh, Azarakhshi, Fatemeh
    Publicado 2023
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    Theoretical study of interaction between temozolomide anticancer drug and hydroxyethyl carboxymethyl cellulose nanocarriers for targeted drug delivery by DFT quantum mechanical calculation
  12. 1372
    por Almutairi, Tahani Saad
    Publicado 2023
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    Unraveling the Complex Interplay of Phase Transitions in Spinel Ferrites: A Comprehensive Quantum Mechanical Vibrational Study of ZnFe(2)O(4)
  13. 1373
    por Ulian, Gianfranco, Valdrè, Giovanni
    Publicado 2018
    “…The dataset has been obtained by ab initio quantum mechanical means, by employing Density Functional Theory methods, in particular the B3LYP hybrid functional, all-electron Gaussian-type orbitals basis sets and a correction to take into account the effects of dispersive forces.…”
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    Dataset on the piezo-spectroscopic behaviour of hydroxylapatite: Effect of mechanical stress on the Raman and Infrared vibrational bands from ab initio quantum mechanical simulations
  14. 1374
    por Minakata, Daisuke, Coscarelli, Erica
    Publicado 2018
    “…In this study, we perform quantum mechanical calculations to identify the hydroxyl radical-induced initial elementary reactions with N-nitrosodimethylamine (NDMA), N-nitrosomethylethylamine, and N-nitrosomethylbutylamine. …”
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    Mechanistic Insight into the Degradation of Nitrosamines via Aqueous-Phase UV Photolysis or a UV-Based Advanced Oxidation Process: Quantum Mechanical Calculations
  15. 1375
    “…In type III, the A-halogen···halogen angles are typically equal to 180°, and the occurrence of σ-hole on halogen atoms is mandatory. Using diverse quantum mechanical calculations, it was demonstrated that the occurrence of such interactions with binding energies varied from −0.35 to −1.30 kcal/mol. …”
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    Unconventional Type III Halogen···Halogen Interactions: A Quantum Mechanical Elucidation of σ-Hole···σ-Hole and Di-σ-Hole Interactions
  16. 1376
    “…Starting with a general overview of these and in particular quantum–mechanical methods for drug discovery we review a decade-long and ongoing collaboration between Sanofi and the Kast group focused on the application of the embedded cluster reference interaction site model (EC-RISM), a solvation model for quantum chemistry, to study small molecule chemistry in the context of joint participation in several SAMPL (Statistical Assessment of Modeling of Proteins and Ligands) blind prediction challenges. …”
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    Quantum–mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges?
  17. 1377
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    A General Use QSAR-ARX Model to Predict the Corrosion Inhibition Efficiency of Drugs in Terms of Quantum Mechanical Descriptors and Experimental Comparison for Lidocaine
  18. 1378
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    Discovery of putative inhibitors against main drivers of SARS-CoV-2 infection: Insight from quantum mechanical evaluation and molecular modeling
  19. 1379
    “…[Image: see text] A swarm of semi-classical quantum mechanics/molecular mechanics molecular-dynamics simulations where OM2/MNDO is combined with the Gromacs program for consideration of explicit water is performed, solving the time-dependent Schrödinger equation in each step of the trajectories together with the Tully’s fewest switches algorithm. …”
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    Vertical Excitation Energies and Lifetimes of the Two Lowest Singlet Excited States of Cytosine, 5-Aza-cytosine, and the Triazine Family: Quantum Mechanics–Molecular Mechanics Studies
  20. 1380
    “…In the present work, this approach is expanded to include a more rigorous treatment of the entire structure, including the ligand(s), the associated active site(s) and the entire protein, using a fully automated, mixed quantum-mechanics/molecular-mechanics (QM/MM) Hamiltonian recently implemented in the DivCon package. …”
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    High-throughput quantum-mechanics/molecular-mechanics (ONIOM) macromolecular crystallographic refinement with PHENIX/DivCon: the impact of mixed Hamiltonian methods on ligand and protein structure
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