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Related Concept Videos

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...
Electronic Structure of Atoms02:28

Electronic Structure of Atoms


An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum numbers:  n, l, ml, and...
Mass Spectrometry: Molecular Fragmentation Overview01:20

Mass Spectrometry: Molecular Fragmentation Overview

The ionization of a molecule into a molecular ion inside the mass spectrometer causes instability in the molecule's structure due to the loss of an electron. This eventually leads to the fragmentation or breaking of some bonds in the molecule. The fragmentation occurs predominantly at specific bonds to yield relatively stable fragments.
One type of fragmentation pattern is the cleavage of a single bond in the molecular ion. The cleavage leads to a radical and a cation. The cleavage can occur at...
Nuclear Overhauser Enhancement (NOE)01:06

Nuclear Overhauser Enhancement (NOE)

Irradiation of a spin-active nucleus causes an increase or decrease in the signal intensity of neighboring nuclei that are not necessarily chemically bonded or involved in J-coupling. This phenomenon, called the nuclear Overhauser enhancement (NOE), results from through-space interactions between the nuclear spins. The NOE effect decreases with increasing internuclear distance and is generally not observed beyond 4 angstroms. In NOE, dipole-dipole interactions between neighboring spin-active...
π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0, resulting in...
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

Overview of Molecular Orbital Theory

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Updated: Jun 3, 2026

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source
08:35

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source

Published on: May 29, 2021

Overlapping fragments method for electronic structure calculation of large systems.

Nenad Vukmirović1, Lin-Wang Wang

  • 1Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA. nenad.vukmirovic@ipb.ac.rs

The Journal of Chemical Physics
|March 10, 2011
PubMed
Summary

We developed a new computational method to efficiently calculate the electronic structure of large atomic systems. This approach scales linearly with system size, making it ideal for complex materials like polymers.

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Last Updated: Jun 3, 2026

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source
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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Quantum Mechanics

Background:

  • Calculating electronic structure is crucial for understanding material properties.
  • Existing methods struggle with large systems containing tens of thousands of atoms.
  • Efficient algorithms are needed for modern computational materials science.

Purpose of the Study:

  • To present a novel, scalable method for electronic structure calculations.
  • To enable accurate simulations of large atomic systems.
  • To leverage parallel computing for complex material analysis.

Main Methods:

  • System division into overlapping fragments.
  • Representation of the single-particle Hamiltonian in fragment eigenstate basis.
  • Linear scaling approach for electronic structure calculations.

Main Results:

  • The developed method achieves linear scaling with system size for large atomic systems.
  • Demonstrated efficiency on amorphous alkane and polythiophene polymers.
  • Method effectively utilizes parallel computing architectures.

Conclusions:

  • The fragment-based approach offers a computationally efficient solution for large-scale electronic structure problems.
  • This method significantly advances the simulation capabilities for complex polymers and materials.
  • The linear scaling property makes it suitable for high-performance computing environments.