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

Metal-Ligand Bonds02:51

Metal-Ligand Bonds

23.9K
The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
23.9K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

30.5K
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...
30.5K
Valence Bond Theory02:42

Valence Bond Theory

11.1K
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...
11.1K
The Equilibrium Binding Constant and Binding Strength02:18

The Equilibrium Binding Constant and Binding Strength

14.8K
The equilibrium binding constant (Kb) quantifies the strength of a protein-ligand interaction. Kb can be calculated as follows when the reaction is at equilibrium:
14.8K
Bonding in Metals02:32

Bonding in Metals

51.7K
Metallic bonds are formed between two metal atoms. A simplified model to describe metallic bonding has been developed by Paul Drüde called the “Electron Sea Model”. 
51.7K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

48.0K
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,...
48.0K

You might also read

Related Articles

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

Sort by
Same author

Short-Range Machine-Learning Potentials for Aqueous Electrolyte Solutions.

Chemphyschem : a European journal of chemical physics and physical chemistry·2026
Same author

Extensions to Extended Tight-Binding Methods for Transition-Metal Containing Systems.

Journal of computational chemistry·2026
Same author

Catalytic Enantioselective [6π] Photocyclization Reactions by Chromophore Activation with a Chiral Lewis Acid.

Journal of the American Chemical Society·2025
Same author

Understanding Electronic Excitations Between Single Determinants with Occupied-Virtual Orbitals for Chemical Valence.

Journal of chemical theory and computation·2025
Same author

Efficient Electronic-Structure Methods Toward Catalyst Screening: Projection-Based Embedding Theory for CO<sub>2</sub> Reduction Reaction Intermediates.

Angewandte Chemie (International ed. in English)·2025
Same author

An improved guess for the variational calculation of charge-transfer excitations in large systems.

Physical chemistry chemical physics : PCCP·2025

Related Experiment Video

Updated: Jan 11, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

13.3K

Optimizing Extended Tight-Binding Methods for Metal-Surface Interactions.

Siyavash Moradi1, Pooria Dabbaghi2, Christopher J Stein1,3

  • 1Department of Chemistry, TUM School of Natural Sciences and Catalysis Research Center, Technical University of Munich, Lichtenbergstr. 4, 85748, Garching, Germany.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|November 12, 2025
PubMed
Summary
This summary is machine-generated.

Optimizing parameters in the GFN1-xTB method significantly improves the accuracy of describing metal-water interactions for catalysis and electrochemistry. This enhancement provides more reliable predictions for surface science applications.

Keywords:
computational catalysisparameter optimizationsemiempirical methods

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

8.0K
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

8.9K

Related Experiment Videos

Last Updated: Jan 11, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

13.3K
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

8.0K
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

8.9K

Area of Science:

  • Computational chemistry
  • Surface science
  • Materials science

Background:

  • Accurate modeling of metal-water interfaces is crucial for heterogeneous catalysis, electrochemistry, and surface science.
  • Existing electronic-structure methods often struggle to balance accuracy and computational efficiency for these complex systems.
  • Density functional tight-binding methods offer a promising approach for efficient and accurate simulations.

Purpose of the Study:

  • To systematically optimize parameters within the GFN1-xTB framework for improved description of water-metal interactions.
  • To enhance the accuracy of predicting adsorption energies and configurations at metal surfaces.
  • To provide a more reliable computational tool for catalytic and electrochemical studies.

Main Methods:

  • Utilized reference data for five metals (Cu, Ag, Au, Pd, Pt) and their (100)/(111) facets.
  • Employed Sobol sensitivity analysis to identify key parameters influencing water-metal interactions.
  • Performed targeted parameter optimization to minimize errors in adsorption energies.

Main Results:

  • Systematic parameter optimization within GFN1-xTB substantially improved the description of water-metal interactions.
  • Achieved significant accuracy gains, reducing root-mean-square errors by 20-60% for adsorption energies.
  • The modified method demonstrated improved reliability for catalytic studies, overcoming limitations of default parameterization.

Conclusions:

  • Optimized GFN1-xTB parameters offer a more accurate and computationally efficient approach for metal-water interface studies.
  • The enhanced method provides reliable predictions for heterogeneous catalysis and electrochemistry.
  • Parameter optimization requires careful tailoring to specific chemical systems due to potential trade-offs in transferability.