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Related Concept Videos

Electronic Structure of Atoms02:28

Electronic Structure of Atoms

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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...
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Electron Orbital Model01:18

Electron Orbital Model

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Orbitals are the areas outside of the atomic nucleus where electrons are most likely to reside. They are characterized by different energy levels, shapes, and three-dimensional orientations. The location of electrons is described most generally by a shell or principal energy level, then by a subshell within each shell, and finally, by individual orbitals found within the subshells.
The first shell is closest to the nucleus, and it has only one subshell with a single spherical orbital called the...
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Electron Configuration of Multielectron Atoms03:26

Electron Configuration of Multielectron Atoms

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The alkali metal sodium (atomic number 11) has one more electron than the neon atom. This electron must go into the lowest-energy subshell available, the 3s orbital, giving a 1s22s22p63s1 configuration. The electrons occupying the outermost shell orbital(s) (highest value of n) are called valence electrons, and those occupying the inner shell orbitals are called core electrons. Since the core electron shells correspond to noble gas electron configurations, we can abbreviate electron...
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π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

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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,...
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Electron Configurations02:46

Electron Configurations

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Electron configurations and orbital diagrams can be determined by applying the Aufbau principle (each added electron occupies the subshell of lowest energy available), Pauli exclusion principle (no two electrons can have the same set of four quantum numbers), and Hund’s rule of maximum multiplicity (whenever possible, electrons retain unpaired spins in degenerate orbitals).
The relative energies of the subshells determine the order in which atomic orbitals are filled (1s, 2s, 2p, 3s, 3p,...
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Electron Behavior01:09

Electron Behavior

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Electrons are negatively charged subatomic particles attracted to and orbit around the positively-charged nucleus of an atom. They reside in spaces associated with energy levels called shells and are further organized into subshells and orbitals within each shell.
Electrons Orbit the Nucleus
Electrons are found in specific locations outside of the nucleus. The shell in which an electron resides indicates the general energy level of the electron: those closer to the nucleus have less energy,...
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Knowledge Based Cloud FE Simulation of Sheet Metal Forming Processes
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Electronic structure simulations in the cloud computing environment.

Eric J Bylaska1, Ajay Panyala2, Nicholas P Bauman1

  • 1Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA.

The Journal of Chemical Physics
|October 21, 2024
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Summary
This summary is machine-generated.

Modern computing technologies like cloud and quantum computing enhance scientific simulations. This study evaluates quantum chemistry methods

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Area of Science:

  • Computational Chemistry and Materials Science
  • High-Performance Computing (HPC) and Cloud Computing Applications

Background:

  • Advancements in computational paradigms (HPC, quantum, cloud) offer new possibilities for scientific simulations.
  • Scalable computational chemistry is a key area benefiting from these technological advancements.

Purpose of the Study:

  • To assess the performance of diverse quantum chemical formulations across various software packages.
  • To examine complex simulation workflows, data management, and accuracy assessment strategies.
  • To explore the role of cloud computing in advanced scientific research facilities.

Main Methods:

  • Evaluation of quantum chemical methods from low-order to high-accuracy approaches.
  • Implementation and testing on platforms including NWChem, NWChemEx, and Azure Quantum Elements.
  • Utilizing the Arrows automated workflow for high-throughput simulations and accuracy assessment.

Main Results:

  • Detailed performance analysis of different quantum chemistry methods and software.
  • Demonstration of efficient complex simulation workflows and data handling.
  • Insights into the practical application of cloud platforms for computational chemistry.

Conclusions:

  • Cloud computing platforms are crucial for advancing computational chemistry and large-scale simulations.
  • Optimized workflows and accuracy assessment are vital for reliable scientific discovery.
  • The study provides a roadmap for leveraging modern computational resources in chemistry research.