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Classical Conditioning01:18

Classical Conditioning

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Associative learning, a core principle in behavioral psychology, involves forming connections between events and facilitating learned responses. This concept is vividly illustrated by classical conditioning, a process extensively studied by the Russian physiologist Ivan Pavlov. Pavlov's pioneering research on dogs' digestive systems led to the discovery that behaviors can be learned through association, laying the groundwork for classical conditioning.
Ivan Pavlov observed that dogs...
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One-Compartment Open Model for Extravascular Administration: Zero-Order Absorption Model01:12

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Extravascular administration, such as oral or intramuscular routes, is a non-invasive drug delivery method, often preferred for ease and patient compliance. A key factor here is absorption, which dictates how quickly and effectively the drug enters the bloodstream from the administration site. Absorption follows either zero-order or first-order kinetics.
Zero-order absorption maintains a steady rate irrespective of the amount of drug left to be absorbed, making it a constant process. In the...
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One-Compartment Open Model for Extravascular Administration: First-Order Absorption Model01:15

One-Compartment Open Model for Extravascular Administration: First-Order Absorption Model

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The first-order absorption model for extravascular administration describes the rate at which a drug is absorbed and eliminated, following the principles of first-order kinetics. This model is vital as it provides a mathematical representation of drug behavior within the body. It also allows for the prediction and interpretation of drug absorption and elimination based on the rate of change in drug concentration over time. This model can be visualized as a plasma concentration-time profile...
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Principles of Classical Conditioning01:23

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Classical conditioning, as described by Ivan Pavlov, is a foundational concept in associative learning, where a neutral stimulus becomes capable of eliciting a conditioned response through association with an unconditioned stimulus. The process of acquisition, where this learning occurs, and the subsequent phenomena of contiguity, contingency, generalization, discrimination, extinction, and spontaneous recovery are crucial for a comprehensive understanding of classical conditioning.
During the...
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Drug Absorption: Factors Affecting GI Absorption01:19

Drug Absorption: Factors Affecting GI Absorption

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The process of oral drug absorption can be influenced by several factors. Weakly acidic drugs tend to be absorbed more readily from the stomach due to their nonionized state. However, absorption may be less efficient in the upper intestine, where drugs are often ionized. Interestingly, despite the stomach's apparent advantage for drug absorption, its mucous layer can hinder diffusion. Its surface area is also smaller than the intestine's, which can further slow down the absorption rate.
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Classical Conditioning in Daily Life01:17

Classical Conditioning in Daily Life

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Classical conditioning, a fundamental principle of associative learning, explains various phenomena observed in daily life, such as fear development, the placebo effect, taste aversion, and drug habituation. These applications demonstrate the profound impact of associative learning on human behavior and physiological responses.
John B. Watson and Rosalie Rayner famously demonstrated the development of fear through classical conditioning in their experiment with Little Albert. They paired the...
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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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Modelado atómico QM/Clásico de la absorción infrarroja mejorada por la superficie.

Sveva Sodomaco1, Piero Lafiosca1, Tommaso Giovannini2,3

  • 1Scuola Normale Superiore, Classe di Scienze, Piazza dei Cavalieri 7, 56126 Pisa, Italy.

The journal of physical chemistry. C, Nanomaterials and interfaces
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Resumen

Desarrollamos un método de mecánica cuántica / mecánica molecular (QM / MM) a múltiples escalas para modelar con precisión los espectros de absorción infrarroja mejorada por superficie (SEIRA). Este enfoque simula de manera eficiente moléculas en nanoestructuras plasmónicas, como el oro y el grafeno, que coinciden con los métodos computacionales de alta precisión.

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Área de la Ciencia:

  • Química computacional es la química computacional.
  • La espectroscopia es una técnica de espectroscopia.
  • Ciencia de los materiales Ciencia de los materiales.

Sus antecedentes:

  • La espectroscopia de absorción infrarroja mejorada por superficie (SEIRA) es crucial para estudiar las vibraciones moleculares en las superficies.
  • El modelado preciso de las interacciones plasmónico-moleculares es computacionalmente exigente.
  • Los métodos existentes luchan por capturar de manera eficiente la compleja interacción entre las moléculas y las nanoestructuras plasmónicas.

Objetivo del estudio:

  • Introducir un nuevo enfoque de mecánica cuántica / mecánica molecular (QM / MM) a múltiples escalas para simular los espectros de SEIRA.
  • Para permitir el modelado preciso y computacionalmente eficiente de moléculas adsorbidas en nanoestructuras plasmónicas.
  • Proporcionar un marco sólido para la comprensión de los sistemas híbridos de moléculas plasmónicas.

Principales métodos:

  • El subsistema molecular se trata utilizando la teoría funcional de la densidad (DFT).
  • El material plasmónico se modela utilizando cargas fluctuantes dependientes de la frecuencia (ωFQ) y cargas fluctuantes y dipolos (ωFQFμ).
  • La metodología se aplica a la adenina adsorbida en nanopartículas de oro y grafeno.

Principales resultados:

  • El enfoque QM/MM describe con precisión la respuesta plasmónica de las nanoestructuras de grafeno y metales nobles.
  • Los espectros simulados de SEIRA muestran una buena concordancia con los datos de dispersión de Raman mejorada en superficie (SERS) y los resultados experimentales.
  • El método logra una precisión comparable a los cálculos ab initio con una eficiencia computacional mejorada.

Conclusiones:

  • El marco QM / MM multiscala propuesto ofrece un método confiable y eficiente para simular los espectros de SEIRA.
  • Este enfoque mejora la comprensión de la espectroscopia vibratoria para sistemas híbridos de moléculas plasmónicas.
  • La metodología es aplicable a varios materiales plasmónicos y moléculas adsorbidas.