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Related Concept Videos

Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

69.2K
The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
69.2K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

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sp3d and sp3d 2 Hybridization
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Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

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According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
32.8K
¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

2.1K
A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied...
2.1K
¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

2.9K
The coupling interactions of nuclei across four or more bonds are usually weak, with J values less than 1 Hz. While these are usually not observed in spectra, the presence of multiple bonds along the coupling pathway can result in observable long-range coupling.
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene...
2.9K
Resonance and Hybrid Structures02:16

Resonance and Hybrid Structures

28.7K
According to the theory of resonance, if two or more Lewis structures with the same arrangement of atoms can be written for a molecule, ion, or radical, the actual distribution of electrons is an average of that shown by the various Lewis structures.
Resonance Structures and Resonance Hybrids
The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N–O and N=O bonds.
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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New range-separated screened and full-range hybrid functionals.

Sankha Ghosh1, Amr Oshi1, Dennis R Salahub1

  • 1Department of Chemistry, Department of Physics and Astronomy, CMS-Center for Molecular Simulation, IQST-Institute for Quantum Science and Technology, Quantum Alberta, University of Calgary, 2500 University Drive NW, Calgary, Alberta T2N 1N4, Canada.

The Journal of Chemical Physics
|March 20, 2026
PubMed
Summary
This summary is machine-generated.

New hybrid density functionals were developed and tested. Range-separated hybrids showed balanced accuracy, making them versatile for molecular and condensed-phase systems.

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NMR-Based Fragment Screening in a Minimum Sample but Maximum Automation Mode
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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Density Functional Theory (DFT) is a powerful quantum mechanical modeling method.
  • Developing accurate and efficient density functionals is crucial for chemical and materials simulations.
  • Existing functionals often struggle with a balance of accuracy and transferability across different chemical systems.

Purpose of the Study:

  • To develop and evaluate novel full-range and range-separated (RS) hybrid density functionals.
  • To assess the performance of these new functionals against established benchmarks.
  • To identify functionals with broad applicability in molecular and condensed-phase systems.

Main Methods:

  • Combining G96 or WC exchange with Perdew-Burke-Ernzerhof (PBE) and Lee-Yang-Parr correlations.
  • Generalizing B1-type full hybrids using a Puiseux-series expansion of the adiabatic connection.
  • Benchmarking against the Ghosh-Oshi-Salahub-0 database for thermochemistry calculations.

Main Results:

  • Among full hybrids, only PBE0 showed improvement over its parent generalized gradient approximation.
  • Range-separated hybrids demonstrated balanced and transferable accuracy.
  • The GSG2 functional achieved a Mean Absolute Error (MAE) of approximately 5.97 kcal/mol, outperforming GS2 and HSE06.

Conclusions:

  • Range separation is essential for achieving broad applicability in density functionals.
  • The Ghosh-Salahub-Gill (GSG2) and Ghosh-Salahub (GS2) families represent versatile screened hybrid functionals.
  • These functionals show promising utility for both molecular and condensed-phase applications.