Jove
Visualize
Contáctanos
JoVE
x logofacebook logolinkedin logoyoutube logo
ACERCA DE JoVE
Visión GeneralLiderazgoBlogCentro de Ayuda JoVE
AUTORES
Proceso de PublicaciónConsejo EditorialAlcance y PolíticasRevisión por ParesPreguntas FrecuentesEnviar
BIBLIOTECARIOS
TestimoniosSuscripcionesAccesoRecursosConsejo Asesor de BibliotecasPreguntas Frecuentes
INVESTIGACIÓN
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchivo
EDUCACIÓN
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualCentro de Recursos para ProfesoresSitio de Profesores
Términos y Condiciones de Uso
Política de Privacidad
Políticas

Videos de Conceptos Relacionados

Double Resonance Techniques: Overview01:12

Double Resonance Techniques: Overview

291
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...
291
Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule01:10

Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule

1.4K
In the AX proton spin system, proton A can sense the two spin states of a coupled proton X, resulting in a doublet NMR signal with two peaks of equal (1:1) intensity. When proton A is coupled to two equivalent protons (AX2 spin system), the spin states of each X can be aligned with or against the external field, creating three possible scenarios. This results in a 1:2:1  triplet signal, where the central peak corresponds to the chemical shift of A and is twice as large or intense as the...
1.4K
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.1K
Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
1.1K
Parameters Affecting Nonlinear Elimination: Zero-Order Input, First-Order Absorption and Two-Compartment Model01:13

Parameters Affecting Nonlinear Elimination: Zero-Order Input, First-Order Absorption and Two-Compartment Model

126
Drugs administered through various routes can lead to nonlinear elimination, resulting in complex pharmacokinetic behaviors crucial to understanding efficacious drug dosing.
When a drug is administered through a constant intravenous infusion and eliminated via nonlinear pharmacokinetics, it follows zero-order input. For example, oral drugs undergo first-order absorption upon administration and are eliminated through nonlinear pharmacokinetics.
In the case of subcutaneously administered drugs,...
126
¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

1.4K
A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied...
1.4K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

33.7K
sp3d and sp3d 2 Hybridization
33.7K

También podría leer

Artículos Relacionados

Artículos vinculados a este trabajo por autores compartidos, revista y gráfico de citas.

Ordenar por
Same author

The photohydrolysis of furans.

Science (New York, N.Y.)·2026
Same author

Excited-state methods based on state-averaged long-range CASSCF short-range DFT.

Physical chemistry chemical physics : PCCP·2025
Same author

The "Bubblepole" (BUPO) Method for Linear-Scaling Coulomb Matrix Construction with or without Density Fitting.

The journal of physical chemistry. A·2025
Same author

Improving the Efficiency of Electrostatic Embedding Using the Fast Multipole Method.

Journal of computational chemistry·2024
Same author

Extension of the D3 and D4 London dispersion corrections to the full actinides series.

Physical chemistry chemical physics : PCCP·2024
Same author

A trust-region augmented Hessian implementation for state-specific and state-averaged CASSCF wave functions.

The Journal of chemical physics·2022

Video Experimental Relacionado

Updated: Sep 10, 2025

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
14:55

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy

Published on: September 17, 2017

15.5K

Un precondicionador de dos niveles para las ecuaciones de respuesta lineal de CASSCF

Benjamin Helmich-Paris1

  • 1Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany.

The journal of physical chemistry. A
|August 21, 2025
PubMed
Resumen

Una nueva estrategia de dos niveles acelera los cálculos del CASSCF al aproximar los componentes menos importantes del vector de respuesta. Este método aumenta significativamente la eficiencia computacional para las simulaciones de química cuántica, especialmente para sistemas moleculares complejos.

Más Videos Relacionados

Practical Aspects of Sample Preparation and Setup of 1H R1ρ Relaxation Dispersion Experiments of RNA
08:17

Practical Aspects of Sample Preparation and Setup of 1H R1ρ Relaxation Dispersion Experiments of RNA

Published on: July 9, 2021

4.8K
Capillary Electrophoresis-based Hydrogen/Deuterium Exchange for Conformational Characterization of Proteins with Top-down Mass Spectrometry
05:45

Capillary Electrophoresis-based Hydrogen/Deuterium Exchange for Conformational Characterization of Proteins with Top-down Mass Spectrometry

Published on: June 8, 2021

3.4K

Videos de Experimentos Relacionados

Last Updated: Sep 10, 2025

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
14:55

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy

Published on: September 17, 2017

15.5K
Practical Aspects of Sample Preparation and Setup of 1H R1ρ Relaxation Dispersion Experiments of RNA
08:17

Practical Aspects of Sample Preparation and Setup of 1H R1ρ Relaxation Dispersion Experiments of RNA

Published on: July 9, 2021

4.8K
Capillary Electrophoresis-based Hydrogen/Deuterium Exchange for Conformational Characterization of Proteins with Top-down Mass Spectrometry
05:45

Capillary Electrophoresis-based Hydrogen/Deuterium Exchange for Conformational Characterization of Proteins with Top-down Mass Spectrometry

Published on: June 8, 2021

3.4K

Área de la Ciencia:

  • Química Cuántica
  • Química computacional
  • Química teórica

Sus antecedentes:

  • Resolver el problema de valor propio de respuesta lineal CASSCF es computacionalmente intensivo.
  • Los métodos existentes se enfrentan a desafíos de eficiencia para los cálculos a gran escala.

Objetivo del estudio:

  • Desarrollar y presentar una estrategia eficiente de dos niveles para acelerar los cálculos de respuesta lineal del CASSCF.
  • Para mejorar el rendimiento computacional en simulaciones de química cuántica.

Principales métodos:

  • Implementó un algoritmo de Davidson personalizado para el problema de valores propios de respuesta lineal CASSCF.
  • Se introdujo un enfoque de dos niveles, distinguiendo entre los componentes del vector de respuesta P (importante) y Q (menos importante).
  • Aproximación diagonal aplicada a los componentes del espacio Q y diagonalización completa a los componentes del espacio P.
  • Utilizó la aproximación de resolución de identidad para reducir aún más el costo computacional.

Principales resultados:

  • Logró ganancias de rendimiento significativas, con aceleraciones de hasta 2,05 en comparación con el acondicionamiento diagonal estándar.
  • Ganancias de eficiencia demostradas en una variedad de sistemas moleculares.
  • Las mayores ganancias observadas en los cálculos de Hartree-Fock dependientes del tiempo de configuración múltiple (MCTDA) con numerosos estados excitados y longitudes de vectores de respuesta más pequeñas.

Conclusiones:

  • La estrategia de dos niveles presentada ofrece una aceleración sustancial para los cálculos de respuesta lineal del CASSCF.
  • Este método está disponible en ORCA 6.1 y es prometedor para las extensiones de polarizabilidades dinámicas y la teoría funcional de densidad dependiente del tiempo (TD-DFT).