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Periodic Classification of the Elements04:00

Periodic Classification of the Elements

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The periodic table arranges atoms based on increasing atomic number so that elements with the same chemical properties recur periodically. When their electron configurations are added to the table, a periodic recurrence of similar electron configurations in the outer shells of these elements is observed. Because they are in the outer shells of an atom, valence electrons play the most important role in chemical reactions. The outer electrons have the highest energy of the electrons in an atom...
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The Nucleosome Core Particle02:10

The Nucleosome Core Particle

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Nucleosomes are the DNA-histone complex, where the DNA strand is wound around the histone core. The histone core is an octamer containing two copies of H2A, H2B, H3, and H4 histone proteins.
The paradox
Nucleosomes, paradoxically, perform two opposite functions simultaneously. On the one hand, their main responsibility is to protect the delicate DNA strands from physical damage and help achieve a higher compaction ratio. While on the other hand, they must allow polymerase enzymes to access DNA...
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Elements and Compounds01:27

Elements and Compounds

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Pure substances consist of only one type of matter. A pure substance can be an element or a compound. An element consists of only one type of atom, while a compound consists of two or more types of atoms held together by a chemical bond.
Elements
Elements are classified as atomic or molecular based on the nature of their basic units. They are unique forms of matter with specific chemical and physical properties that cannot break down into smaller substances by ordinary chemical reactions. There...
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Classification of Elements and Compounds02:54

Classification of Elements and Compounds

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Pure substances consist of only one type of matter. A pure substance can be an element or a compound. An element consists of only one type of atom, while a compound consists of two or more types of atoms held together by a chemical bond. Elements are classified as atomic or molecular based on the nature of their basic units.
Compounds are pure substances composed of two or more elements in fixed, definite proportions. Compounds are classified as ionic or molecular (covalent) based on the bonds...
73.3K
Systematic Error: Methodological and Sampling Errors01:15

Systematic Error: Methodological and Sampling Errors

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In the case of systematic errors, the sources can be identified, and the errors can be subsequently minimized by addressing these sources. According to the source, systematic errors can be divided into sampling, instrumental, methodological, and personal errors.
Sampling errors originate from improper sampling methods or the wrong sample population. These errors can be minimized by refining the sampling strategy. Defective instruments or faulty calibrations are the sources of instrumental...
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Fundamental Attribution Error01:14

Fundamental Attribution Error

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According to some social psychologists, people tend to overemphasize internal factors as explanations—or attributions—for the behavior of other people. They tend to assume that the behavior of another person is a trait of that person, and to underestimate the power of the situation on the behavior of others. They tend to fail to recognize when the behavior of another is due to situational variables, and thus to the person’s state. This erroneous assumption is...
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Video Experimental Relacionado

Updated: Feb 8, 2026

Core/shell Printing Scaffolds For Tissue Engineering Of Tubular Structures
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Conjuntos de bases consistentes con el error para ECP de núcleo grande para los elementos La-Lu

Marcel Lukanowski1, Florian Weigend1

  • 1Institute for Quantum Materials and Technologies, Karlsruhe Institute of Technology, Kaiserstr. 12, 76131 Karlsruhe, Germany. florian.weigend@kit.edu.

Physical chemistry chemical physics : PCCP
|February 6, 2026
PubMed
Resumen
Este resumen es generado por máquina.

Desarrollamos nuevos conjuntos de bases gaussianas para potenciales de núcleo efectivo de lantánidos, mejorando la precisión de los cálculos químicos. Estos conjuntos consistentes con el error mejoran la química computacional para elementos lantánidos.

Palabras clave:
química computacionalquímica cuánticafísica atómica y molecularpotenciales de núcleo efectivoconjuntos de bases gaussianaslantánidosLa-Lu

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Área de la Ciencia:

  • Química Computacional
  • Química Cuántica
  • Física Atómica y Molecular

Sus antecedentes:

  • Los potenciales de núcleo efectivo (ECP) simplifican los cálculos al reemplazar los electrones del núcleo con un potencial.
  • Los lantánidos presentan desafíos computacionales únicos debido a sus complejas estructuras electrónicas.
  • Los conjuntos de bases existentes pueden no capturar completamente la precisión necesaria para los ECP de lantánidos.

Objetivo del estudio:

  • Extender los conjuntos de bases def2 de Karlsruhe para ECP de núcleo grande (lcECP) de lantánidos.
  • Optimizar nuevos conjuntos de bases (SV, TZV, QZV) para diversas ocupaciones de electrones f.
  • Asegurar la consistencia de errores con los conjuntos de bases def2 existentes.

Principales métodos:

  • Optimización de conjuntos de bases gaussianas contraídas segmentadas utilizando cálculos atómicos de Hartree-Fock.
  • Desarrollo de conjuntos de bases (lcecp-k-XV) para lantánidos (La-Lu) con lcECP.
  • Evaluación de la consistencia de errores comparando con límites de conjuntos de bases y cálculos de todos los electrones para 120 moléculas.

Principales resultados:

  • Se optimizaron y extendieron con éxito los conjuntos de bases def2 para lcECP de lantánidos.
  • Se desarrollaron conjuntos de bases lcecp-k-XV para diferentes configuraciones de electrones f (f^n-k).
  • Se demostró la conformidad con la serie def2 en cuanto a la consistencia de errores.

Conclusiones:

  • Los nuevos conjuntos de bases proporcionan descripciones precisas y consistentes con el error para los cálculos de lantánidos.
  • Esta extensión mejora significativamente las herramientas de química computacional para el estudio de compuestos de lantánidos.
  • Los conjuntos optimizados facilitan predicciones más fiables de las propiedades moleculares.