Axel D Becke1

  • 1Department of Chemistry, Dalhousie University, 6274 Coburg Road, P.O. Box 15000, Halifax, Nova Scotia B3H 4R2, Canada.

PubMed
概括

一个经过修订的双混合动力密度功能,DH23,显示了强大的性能. 它在有机金属反应上达到较低的误差,证明了其在训练数据之外的有效性.

相关概念视频

Mechanistic Models: Compartment Models in Individual and Population Analysis01:23

Mechanistic Models: Compartment Models in Individual and Population Analysis

Mechanistic models are utilized in individual analysis using single-source data, but imperfections arise due to data collection errors, preventing perfect prediction of observed data. The mathematical equation involves known values (Xi), observed concentrations (Ci), measurement errors (εi), model parameters (ϕj), and the related function (ƒi) for i number of values. Different least-squares metrics quantify differences between predicted and observed values. The ordinary least...
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Functionalism01:11

Functionalism

William James, John Dewey, and Charles Sanders Peirce were instrumental in founding functional psychology, which draws heavily from Darwin's theory of evolution by natural selection. This theory suggests that individual traits, including behaviors, are adapted to their environments through natural selection. At the heart of functionalism is the concept of adaptation, meaning that a trait enhances an individual's chances of survival and reproduction.
James envisioned psychology's...
538
Probability Distributions01:32

Probability Distributions

 The probability of a random variable x  is the likelihood of its occurrence. A probability distribution represents the probabilities of a random variable using a formula, graph, or table. There are two types of probability distribution– discrete probability distribution and continuous probability distribution.
A discrete probability distribution is a probability distribution of discrete random variables. It can be categorized into binomial probability distribution and Poisson...
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Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
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Parametric Survival Analysis: Weibull and Exponential Methods01:14

Parametric Survival Analysis: Weibull and Exponential Methods

Parametric survival analysis models survival data by assuming a specific probability distribution for the time until an event occurs. The Weibull and exponential distributions are two of the most commonly used methods in this context, due to their versatility and relatively straightforward application.
Weibull Distribution
The Weibull distribution is a flexible model used in parametric survival analysis. It can handle both increasing and decreasing hazard rates, depending on its shape parameter...
441
Structuralism01:26

Structuralism

Structuralism, an early psychological theory developed by Wilhelm Wundt and his student Edward Bradford Titchener, sought to dissect the human mind into its most fundamental components. Wundt's groundbreaking work in his laboratory set the stage for Titchener to define structuralism's goal as cataloging the "atoms" of the mind—sensations, images, and feelings—akin to how chemists identify elements of matter.
Titchener's approach to structuralism was unique. He...
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