Related Experiment Video

Updated: Jun 5, 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

Published on: April 8, 2020

8.1K

Reducing Numerical Precision Requirements in Quantum Chemistry Calculations

William Dawson1, Katsuhisa Ozaki2, Jens Domke1

  • 1RIKEN Center for Computational Science, Kobe 650-0047, Japan.

Journal of Chemical Theory and Computation
|December 7, 2024
PubMed

More Related Videos

Compact Quantum Dots for Single-molecule Imaging17:14

Compact Quantum Dots for Single-molecule Imaging

Published on: October 9, 2012

18.1K
Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry16:11

Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry

Published on: June 8, 2022

2.2K

Related Concept Videos

Significant Figures in Calculations00:58

Significant Figures in Calculations

Uncertainty in measurements can be avoided by reporting the results of a calculation with the correct number of significant figures. This can be determined by the following rules for rounding numbers:
10.4K
Uncertainty in Measurement: Significant Figures03:34

Uncertainty in Measurement: Significant Figures

All the digits in a measurement, including the uncertain last digit, are called significant figures or significant digits. Note that zero may be a measured value; for example, if a scale that shows weight to the nearest pound reads “140,” then the 1 (hundreds), 4 (tens), and 0 (ones) are all significant (measured) values.
62.5K
Numerical Calculations01:24

Numerical Calculations

In engineering applications, the representation of the numerical value is critical. Presenting or reporting the answer is one of the essential parts of engineering practices. Numerical calculations are performed using handheld calculators or computers since numerically accurate answers are always preferred.
The solution to a problem is obtained using different methods. While manually solving algebraic symbols is one of the most common methods, the graphical method is often preferred. Computers...
342
Rules for Significant Figures01:44

Rules for Significant Figures

In any measurement, the precision of the measuring tool is an essential factor. An ordinary ruler, for example, can measure length to the closest millimeter; a caliper, on the other hand, can measure length to the nearest 0.01 mm. As a result, the caliper is a more precise measurement tool because it can measure extremely minute changes in length. The measurements will be more accurate if the measuring tool is more precise.
It should be emphasized that when we represent measured values, the...
12.6K
NMR Spectrometers: Resolution and Error Correction01:14

NMR Spectrometers: Resolution and Error Correction

When magnetic nuclei in a sample achieve resonance and undergo relaxation, the signal detected in NMR is an approximately exponential free induction decay. Fourier transform of an exponential decay yields a Lorentzian peak in the frequency domain. Lorentzian peaks in an NMR spectrum are defined by their amplitude, full width at half maximum, and position, where the peak width is governed by the spin-spin relaxation time alone. In real experiments, however, the applied magnetic field is rendered...
664
High-Resolution Mass Spectrometry (HRMS)01:15

High-Resolution Mass Spectrometry (HRMS)

The resolution of a mass spectrometer depends on the efficiency of separating ions with different ion masses. The mass of an atom is approximated to the sum of the masses of protons and neutrons inside, considering the masses of protons and neutrons as equal. However, the masses of the proton (1.6726 × 10−24 g) and neutron (1.6749 × 10−24 g) are not truly equal. There is a minor error in the expression of atomic masses relative to the simplest atom of hydrogen. For...
1.3K