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

Properties of Transition Metals02:58

Properties of Transition Metals

25.8K
Transition metals are defined as those elements that have partially filled d orbitals. As shown in Figure 1, the d-block elements in groups 3–12 are transition elements. The f-block elements, also called inner transition metals (the lanthanides and actinides), also meet this criterion because the d orbital is partially occupied before the f orbitals.
25.8K
Periodic Classification of the Elements04:00

Periodic Classification of the Elements

45.4K
The periodic table arranges atoms based on increasing atomic number so that elements with the same chemical properties recur periodically. When their electron configurations are added to the table, a periodic recurrence of similar electron configurations in the outer shells of these elements is observed. Because they are in the outer shells of an atom, valence electrons play the most important role in chemical reactions. The outer electrons have the highest energy of the electrons in an atom...
45.4K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

26.4K
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...
26.4K
Valence Bond Theory02:42

Valence Bond Theory

8.5K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
8.5K
Colors and Magnetism03:02

Colors and Magnetism

11.7K
Color in Coordination Complexes
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human...
11.7K
Extraction: Advanced Methods00:56

Extraction: Advanced Methods

446
Metal ions can be separated from one another by complexation with organic ligands–the chelating agent– to form uncharged chelates. Here, the chelating agent must contain hydrophobic groups and behave as a weak acid, losing a proton to bind with the metal. Since most organic ligands used in this process are insoluble or undergo oxidation in the aqueous phase, the chelating agent is initially added to the organic phase and extracted into the aqueous phase. The metal-ligand complex is...
446

You might also read

Related Articles

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

Sort by
Same author

Accurate Density Functional Theory Forces for Charged Noncovalent Complexes.

The journal of physical chemistry letters·2026
Same author

Accurate density functional theory for noncovalent interactions in charged systems.

Science advances·2026
Same author

Publisher's Note: "'Ensemblization' of density functional theory" [J. Chem. Phys. 164, 040901 (2026)].

The Journal of chemical physics·2026
Same author

"Ensemblization" of density functional theory.

The Journal of chemical physics·2026
Same author

Real-space machine learning of correlation density functionals.

Nature communications·2025
Same author

The total synthesis of (-)-spiroaspertrione A: A divinylcyclopropane rearrangement approach.

Science (New York, N.Y.)·2025

Related Experiment Video

Updated: Jun 28, 2025

Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
06:53

Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks

Published on: June 9, 2023

2.0K

Deep Mind 21 functional does not extrapolate to transition metal chemistry.

Heng Zhao1, Tim Gould2, Stefan Vuckovic1

  • 1Department of Chemistry, University of Fribourg, Fribourg, Switzerland. stefan.vuckovic@unifr.ch.

Physical Chemistry Chemical Physics : PCCP
|April 10, 2024
PubMed
Summary
This summary is machine-generated.

Machine-learned functionals like DM21 show promise but struggle extrapolating to transition metal chemistry. Strategies are proposed to improve their performance on these complex molecules.

More Related Videos

Author Spotlight: Experimental Approaches for the Synthesis of Low-Valent Metal-Organic Frameworks from Multitopic Phosphine Linkers
07:14

Author Spotlight: Experimental Approaches for the Synthesis of Low-Valent Metal-Organic Frameworks from Multitopic Phosphine Linkers

Published on: May 12, 2023

2.7K
Metal-silicate Partitioning at High Pressure and Temperature: Experimental Methods and a Protocol to Suppress Highly Siderophile Element Inclusions
11:50

Metal-silicate Partitioning at High Pressure and Temperature: Experimental Methods and a Protocol to Suppress Highly Siderophile Element Inclusions

Published on: June 13, 2015

12.5K

Related Experiment Videos

Last Updated: Jun 28, 2025

Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
06:53

Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks

Published on: June 9, 2023

2.0K
Author Spotlight: Experimental Approaches for the Synthesis of Low-Valent Metal-Organic Frameworks from Multitopic Phosphine Linkers
07:14

Author Spotlight: Experimental Approaches for the Synthesis of Low-Valent Metal-Organic Frameworks from Multitopic Phosphine Linkers

Published on: May 12, 2023

2.7K
Metal-silicate Partitioning at High Pressure and Temperature: Experimental Methods and a Protocol to Suppress Highly Siderophile Element Inclusions
11:50

Metal-silicate Partitioning at High Pressure and Temperature: Experimental Methods and a Protocol to Suppress Highly Siderophile Element Inclusions

Published on: June 13, 2015

12.5K

Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Materials science

Background:

  • Density functional approximations (DFAs) are crucial for predicting molecular properties.
  • Machine-learned functionals (MLFs) offer potential improvements over traditional DFAs.
  • Extrapolation of MLFs to new chemical systems, like transition metal chemistry, remains a challenge.

Purpose of the Study:

  • To evaluate the extrapolation capabilities of the Deep Mind 21 (DM21) machine-learned functional to transition metal chemistry (TMC).
  • To compare DM21's performance against a standard functional (B3LYP) for TMC.
  • To identify limitations and propose solutions for MLFs in TMC.

Main Methods:

  • Assessing DM21 accuracy for TMC using established benchmarks.
  • Analyzing self-consistent field (SCF) convergence for DM21 on TMC molecules.
  • Comparing feature representations between main-group and TMC chemical spaces.

Main Results:

  • DM21 shows accuracy comparable or superior to B3LYP for TMC.
  • DM21 consistently encounters SCF convergence issues with TMC molecules.
  • Analysis reveals differences in DM21 features between main-group and TMC.

Conclusions:

  • While DM21 performs well for TMC accuracy, its convergence issues limit practical application.
  • Understanding feature differences is key to improving MLF extrapolation.
  • Further development is needed to enhance MLF robustness for transition metal chemistry.