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Related Concept Videos

2D NMR: Overview of Heteronuclear Correlation Techniques01:18

2D NMR: Overview of Heteronuclear Correlation Techniques

Heteronuclear correlation spectroscopy is an analytical technique that investigates the coupling between different types of nuclei, often a proton and an X-nucleus, such as carbon-13 or nitrogen-15. This method is commonly used in nuclear magnetic resonance (NMR) spectroscopy to gain insights into complex chemical compounds' structural and compositional aspects. A typical heteronuclear correlation spectrum displays X-nucleus chemical shifts on one axis and a proton spectrum on the other axis.
2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)01:19

2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)

Heteronuclear single-quantum correlation spectroscopy (HSQC) is a 2D NMR technique that reveals one-bond correlations between hydrogen and a heteronucleus. The HSQC experiment is similar to the heteronuclear correlation experiment (HETCOR) but is more sensitive. In the HSQC spectrum, the proton chemical shift is plotted on the horizontal F2 axis, while the 13C chemical shift is plotted on the vertical F1 axis. The corresponding proton and 13C spectra are also shown. The HSQC contour plot does...
Distribution of Molecular Speeds01:27

Distribution of Molecular Speeds

The motion of molecules in a gas is random in magnitude and direction for individual molecules, but a gas of many molecules has a predictable distribution of molecular speeds. This predictable distribution of molecular speeds is known as the Maxwell-Boltzmann distribution. The distribution of molecular speeds in liquids is comparable to that of gases but not identical and can help to understand the phenomenon of the boiling and vapor pressure of a liquid. Consider that a molecule requires a...
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...
Drug Concentration Versus Time Correlation01:15

Drug Concentration Versus Time Correlation

The plasma drug concentration-time curve is a crucial tool in pharmacokinetics, representing the drug's concentration in plasma at different time intervals post-administration. This curve illustrates the drug's journey from absorption into the systemic circulation, distribution to body tissues, and eventual elimination through excretion or biotransformation.
Two pivotal parameters are the minimum effective concentration (MEC) and the minimum toxic concentration (MTC). The MEC is the lowest drug...
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

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 slanted or...

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Related Experiment Video

Updated: Jun 27, 2026

A Photonic System for Generating Unconditional Polarization-Entangled Photons Based on Multiple Quantum Interference
07:56

A Photonic System for Generating Unconditional Polarization-Entangled Photons Based on Multiple Quantum Interference

Published on: September 5, 2019

Nonlinear quantum time correlation functions from centroid molecular dynamics and the maximum entropy method.

Francesco Paesani1, Gregory A Voth

  • 1Center for Biophysical Modeling and Simulation and Department of Chemistry, University of Utah, 315 S. 1400 E., Room 2020, Salt Lake City, Utah 84112-0850, USA.

The Journal of Chemical Physics
|November 26, 2008
PubMed
Summary
This summary is machine-generated.

A novel method accurately calculates nonlinear quantum time correlation functions using path-integral centroid dynamics. This approach merges real-time and imaginary-time dynamics for reliable quantum system investigations.

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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Last Updated: Jun 27, 2026

A Photonic System for Generating Unconditional Polarization-Entangled Photons Based on Multiple Quantum Interference
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A Photonic System for Generating Unconditional Polarization-Entangled Photons Based on Multiple Quantum Interference

Published on: September 5, 2019

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

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Area of Science:

  • Quantum mechanics
  • Chemical physics
  • Computational chemistry

Background:

  • Calculating quantum time correlation functions is crucial for understanding molecular dynamics.
  • Existing methods face challenges in accurately capturing nonlinear quantum effects, especially in complex systems.

Purpose of the Study:

  • To present a new, effective approach for calculating nonlinear quantum time correlation functions.
  • To validate the method's accuracy across different temperature regimes.

Main Methods:

  • Combines centroid molecular dynamics (CMD) for real-time dynamics with path-integral molecular dynamics (PIMD) for imaginary-time dynamics.
  • Utilizes classical operators within the path-integral centroid dynamics (PICD) formalism.

Main Results:

  • Computed nonlinear quantum correlation functions show excellent agreement with exact results for model potentials.
  • The method performs well in both high and low temperature regimes.

Conclusions:

  • The presented approach is an effective and accurate tool for investigating general quantum time correlation functions.
  • This method is suitable for systems with numerous degrees of freedom, advancing quantum dynamics studies.