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Updated: May 30, 2025

Automated Sample Multiplexing by using Combined Precursor Isotopic Labeling and Isobaric Tagging cPILOT
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相对论CASPT2/RASPT2程序与DIRAC软件一起使用

Yasuto Masuda1, Kohei Noda1, Sumika Iwamuro2

  • 1Department of Chemistry, Graduate School of Advanced Science and Engineering, Hiroshima University, 1-3-1 Kagamiyama, Higashi-Hiroshima City, Hiroshima 739-8526, Japan.

Journal of chemical theory and computation
|January 27, 2025
PubMed
概括

我们开发了针对动态电子状态的新计算程序,用相对论效应和电子相关性来增强理论计算. 这些工具,包括GUI,在GitHub上免费提供,用于推进核科学.

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相关概念视频

Radicals: Electronic Structure and Geometry01:07

Radicals: Electronic Structure and Geometry

This lesson delves into the geometry of a radical, which is influenced by the electronic structure of the molecule. The principle is similar to that of a lone pair, where the unpaired electron influences the geometry at the radical center.
Accordingly, the structure of a trivalent radical lies between the geometries of carbocations and carbanions. An sp2-hybridized carbocation is trigonal planar, while an sp3-hybridized carbanion is trigonal pyramidal. Here, the difference in geometry is...
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Radical Reactivity: Overview01:11

Radical Reactivity: Overview

Radicals, the highly reactive species, gain stability by undergoing three different reactions. The first reaction involves a radical-radical coupling, in which a radical combines with another radical, forming a spin‐paired molecule. The second reaction is between a radical and a spin‐paired molecule, generating a new radical and a new spin‐paired molecule. The third reaction is radical decomposition in a unimolecular reaction, forming a new radical and a spin‐paired...
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Comparison between RL and RC circuits01:24

Comparison between RL and RC circuits

An RC circuit consists of resistance and capacitance, while in an RL circuit, capacitance is replaced by an inductor. RL and RC circuits are first-order differential circuits that store energy. An RC circuit stores energy in the electric field, while an RL circuit stores energy in the magnetic field. When connected to a battery, an RC circuit charges the capacitor, causing the current to decrease from maximum to zero upon being fully charged. This increases the voltage across the capacitor from...
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Thermal Sigmatropic Reactions: Overview01:16

Thermal Sigmatropic Reactions: Overview

Sigmatropic rearrangements are a class of pericyclic reactions in which a σ bond migrates from one part of a π system to another. These are intramolecular rearrangements where the total number of σ and π bonds remain unchanged.
Sigmatropic shifts are classified based on an order term [i, j ], where i and j indicate the number of atoms across which each end of the σ bond migrates. Below are examples of a [3,3] sigmatropic shift in...
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Applications of RC Circuits01:22

Applications of RC Circuits

A relaxation oscillator is one of the applications of RC circuits. A neon lamp relaxation oscillator comprises a capacitor, a resistor, a voltage source, and a lamp. The lamp acts like an open circuit, with infinite resistance until the potential difference across the lamp reaches a specific voltage. At that voltage, the lamp acts like a short circuit with zero resistance, and the capacitor discharges through the lamp, thus producing light. Once the capacitor is fully discharged through the...
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Double Resonance Techniques: Overview01:12

Double Resonance Techniques: Overview

Double resonance techniques in Nuclear Magnetic Resonance (NMR) spectroscopy involve the simultaneous application of two different frequencies or radiofrequency pulses to manipulate and observe two distinct nuclear spins. One important application of double resonance is spin decoupling, which selectively suppresses coupling with one type of nucleus while observing the NMR signal from another nucleus, simplifying the spectrum and enhancing resolution.
Spin decoupling is usually achieved by...
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