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Molecular Orbital Theory II03:51

Molecular Orbital Theory II

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Molecular Orbital Energy Diagrams
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Van der Waals Equation01:10

Van der Waals Equation

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The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
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Molecular Orbital Theory I02:35

Molecular Orbital Theory I

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Overview of Molecular Orbital Theory
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Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

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According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
19.5K
One-Compartment Open Model: Wagner-Nelson and Loo Riegelman Method for ka Estimation01:24

One-Compartment Open Model: Wagner-Nelson and Loo Riegelman Method for ka Estimation

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This lesson introduces two critical methods in pharmacokinetics, the Wagner-Nelson and Loo-Riegelman methods, used for estimating the absorption rate constant (ka) for drugs administered via non-intravenous routes. The Wagner-Nelson method relates ka to the plasma concentration derived from the slope of a semilog percent unabsorbed time plot. However, it is limited to drugs with one-compartment kinetics and can be impacted by factors like gastrointestinal motility or enzymatic degradation.
On...
556
Propagation of Uncertainty from Random Error00:59

Propagation of Uncertainty from Random Error

722
An experiment often consists of more than a single step. In this case, measurements at each step give rise to uncertainty. Because the measurements occur in successive steps, the uncertainty in one step necessarily contributes to that in the subsequent step. As we perform statistical analysis on these types of experiments, we must learn to account for the propagation of uncertainty from one step to the next. The propagation of uncertainty depends on the type of arithmetic operation performed on...
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相关实验视频

Updated: Jul 15, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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在预期-价值合集群的配方中,Post-Kohn-Sham随机阶段近似和校正术语.

Dominik Cieśliński1, Aleksandra M Tucholska2, Marcin Modrzejewski1

  • 1Faculty of Chemistry, University of Warsaw, Pasteura 1, Warsaw 02-093, Poland.

Journal of chemical theory and computation
|September 29, 2023
PubMed
概括

本研究引入了对随机相近似能量计算的高级校正,提高了分子系统中非共价相互作用的准确性. 这种新方法增强了对复杂分子的预测.

科学领域:

  • 计算化学的计算化学
  • 量子化学 是一个量子化学.
  • 理论物理 理论物理

背景情况:

  • 后Kohn-Sham (后KS) 随机相近似法 (RPA) 是用于计算相互作用能量的广泛使用的方法.
  • 现有的RPA方法往往忽略了某些理论纠正,这可能会限制它们对复杂系统的准确性.
  • 在化学和材料科学中,准确计算非共价相互作用至关重要.

研究的目的:

  • 开发和实施一系列对后KS RPA能源的纠正.
  • 为了改进超越标准RPA的非共价相互作用的理论描述.
  • 为准确的能源计算提供计算效率高的方法.

主要方法:

  • 使用预期值合集群理论和多体扰动理论 (MBPT) 制定超出RPA的校正.
  • 包括非Hartree-Fock参考贡献和合集群双重非环收缩.
  • 实现使用半的轨道基础和低级张量分解来实现高效的能量评估,缩放为O{\displaystyle O{\frac {N}{5}} .

主要成果:

  • 拟议的校正,特别是第三阶双重校正 (E_c^2),恢复了由于忽视非哈特里-福克贡献而失去的准确性.
  • 这种新方法结合了重新规范化的二次扰动理论 (rPT2) 的所有术语以及额外的三次MBPT术语.

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15N CPMG Relaxation Dispersion for the Investigation of Protein Conformational Dynamics on the µs-ms Timescale
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Last Updated: Jul 15, 2025

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  • 对极性分子的非共价二极体和复杂的 (CH4) --- H2O) 20集群,获得了准确的结果.
  • 结论:

    • 开发的方法为计算非共价相互作用能量提供了比标准RPA显著的改进.
    • 该方法提供了高精度和计算可行性之间的平衡,适合复杂的分子系统.
    • 这项工作推进了研究分子间力量和分子聚合物的理论工具包.