Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Electronic Structure of Atoms02:28

Electronic Structure of Atoms

21.5K

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...
21.5K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

26.8K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
26.8K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

43.0K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
43.0K
Radicals: Electronic Structure and Geometry01:07

Radicals: Electronic Structure and Geometry

4.1K
This lesson delves into the geometry of a radical, which is influenced by the electronic structure of the molecule. The principle is similar to that of a lone pair, where the unpaired electron influences the geometry at the radical center.
Accordingly, the structure of a trivalent radical lies between the geometries of carbocations and carbanions. An sp2-hybridized carbocation is trigonal planar, while an sp3-hybridized carbanion is trigonal pyramidal. Here, the difference in geometry is...
4.1K
π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

1.1K
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,...
1.1K
Electron Configurations02:46

Electron Configurations

16.8K
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,...
16.8K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Electron repulsion integral evaluation over f-type functions on GPUs via OpenMP offloading.

The Journal of chemical physics·2026
Same author

NN-xTB: density functional accuracy at semi empirical speed with neural network extended tight binding.

Nature communications·2026
Same author

Double-Hybrid, but Not Double-Cost: GPU-Accelerated DHDFT for the COMPAS-3 Data Set of Polybenzenoid Hydrocarbons.

Journal of chemical theory and computation·2026
Same author

Theoretical study of Si/C alternately substituted annulenes with a belt structure.

Physical chemistry chemical physics : PCCP·2025
Same author

Dependence of an anion template on amino acid binding in DMSO/H<sub>2</sub>O by a chiral Ag/urea-based tweezer.

Chemical communications (Cambridge, England)·2025
Same author

Efficient Algorithms for GPU Accelerated Evaluation of the DFT Exchange-Correlation Functional.

Journal of chemical theory and computation·2025
Same journal

Polaron transformed canonically consistent quantum master equation.

The Journal of chemical physics·2026
Same journal

The x-ray absorption spectrum of the propargyl radical C3H3●.

The Journal of chemical physics·2026
Same journal

Transient hydroperoxyalkyl intermediates (•QOOH) in isopentane oxidation. I. Conformer- and isomer-resolved infrared spectra.

The Journal of chemical physics·2026
Same journal

Transient hydroperoxyalkyl intermediates (•QOOH) in isopentane oxidation. II. Isomer-resolved unimolecular dynamics.

The Journal of chemical physics·2026
Same journal

Quantum state-to-state dynamics studies of the C(3P) + OH(X2Π) → CO(a3Π) + H(2S) reaction based on a new HCO(12A″) potential energy surface.

The Journal of chemical physics·2026
Same journal

Time-resolved ultrabroadband far-to-mid-infrared spectroscopy directly reveals doorway-mediated vibrational energy flow in an energetic crystal (β-HMX).

The Journal of chemical physics·2026
See all related articles

Related Experiment Video

Updated: Jul 21, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.5K

Toward an extreme-scale electronic structure system.

Jorge L Galvez Vallejo1, Calum Snowdon1, Ryan Stocks1

  • 1School of Computing, Australian National University, Canberra 2601, ACT, Australia.

The Journal of Chemical Physics
|July 27, 2023
PubMed
Summary
This summary is machine-generated.

New algorithms and software enable extreme-scale quantum chemistry calculations for complex molecular systems. This breakthrough achieves unprecedented speed and accuracy on exascale supercomputers, advancing fields like drug discovery and material science.

More Related Videos

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

7.7K
Comprehensive Characterization of Extended Defects in Semiconductor Materials by a Scanning Electron Microscope
11:14

Comprehensive Characterization of Extended Defects in Semiconductor Materials by a Scanning Electron Microscope

Published on: May 28, 2016

13.9K

Related Experiment Videos

Last Updated: Jul 21, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.5K
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

7.7K
Comprehensive Characterization of Extended Defects in Semiconductor Materials by a Scanning Electron Microscope
11:14

Comprehensive Characterization of Extended Defects in Semiconductor Materials by a Scanning Electron Microscope

Published on: May 28, 2016

13.9K

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Accurate quantum chemical modeling is crucial for predicting matter transformations in drug discovery, material science, and catalysis.
  • Traditional quantum chemistry software struggles with the computational demands of large molecular systems (hundreds to thousands of atoms) and complex high-performance computing hardware.

Purpose of the Study:

  • To present novel algorithms and software for extreme-scale quantum chemistry calculations, focusing on exascale computing.
  • To enable accurate and high-speed quantum chemistry at unprecedented molecular scales.

Main Methods:

  • Development and application of the multi-Graphics Processing Unit (GPU) library LibCChem 2.0 within the General Atomic and Molecular Electronic Structure System (GAMESS).
  • Creation of the standalone Extreme-scale Electronic Structure System (EXESS), designed for massive GPU scaling (thousands of GPUs).

Main Results:

  • EXESS achieved Hartree-Fock/cc-pVDZ plus RI-MP2/cc-pVDZ/cc-pVDZ-RIFIT calculations on an ionic liquid system with over 623,000 electrons and 146,000 atoms.
  • The calculation was completed in under 45 minutes using 27,600 GPUs on the Summit supercomputer, demonstrating 94.6% parallel efficiency.

Conclusions:

  • The presented software and algorithms enable extreme-scale quantum chemistry, overcoming previous limitations in speed and molecular size.
  • This advancement facilitates high-performance, accurate quantum chemistry calculations at unprecedented scales, impacting strategic technological applications.