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

Molecular Orbital Theory I02:35

Molecular Orbital Theory I

47.7K
Overview of Molecular Orbital Theory
47.7K
Social Exchange Theory02:06

Social Exchange Theory

40.8K
We have discussed why we form relationships, what attracts us to others, and different types of love. But what determines whether we are satisfied with and stay in a relationship? One theory that provides an explanation is social exchange theory. According to social exchange theory, we act as naïve economists in keeping a tally of the ratio of costs and benefits of forming and maintaining a relationship with others (Rusbult & Van Lange, 2003).
40.8K
Band Theory02:35

Band Theory

17.3K
When two or more atoms come together to form a molecule, their atomic orbitals combine and molecular orbitals of distinct energies result. In a solid, there are a large number of atoms, and therefore a large number of atomic orbitals that may be combined into molecular orbitals. These groups of molecular orbitals are so closely placed together to form continuous regions of energies, known as the bands.
The energy difference between these bands is known as the band gap.
Conductor, Semiconductor,...
17.3K
Scientific Laws and Theories02:31

Scientific Laws and Theories

89.1K
Scientific Laws
89.1K
Applications of Integration to Probability Density Functions01:27

Applications of Integration to Probability Density Functions

70
Continuous probability distributions are used to model random variables that can take on any real value within a specified range. These variables do not take on isolated or countable values but rather exist on a continuum. For example, the height of an individual can be measured with increasing precision—such as 163.5 or 165.25 centimeters—demonstrating that height is a continuous random variable.The behavior of such variables is described using a probability density function (PDF),...
70
Attribution Theory00:56

Attribution Theory

13.8K
Behavior is a product of both the situation (e.g., cultural influences, social roles, and the presence of bystanders) and of the person (e.g., personality characteristics). Subfields of psychology tend to focus on one influence or behavior over others. Situationism is the view that our behavior and actions are determined by our immediate environment and surroundings. In contrast, dispositionism holds that our behavior is determined by internal factors (Heider, 1958).
13.8K

You might also read

Related Articles

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

Sort by
Same author

Systematic exploration of host-guest potential energy surfaces in metal-organic frameworks.

Physical chemistry chemical physics : PCCP·2026
Same author

Residue-Level Affinity Decomposition via Quantum Electron Density: A Multivariable Framework Applied to HIV-1 Protease Inhibitors.

The journal of physical chemistry. B·2026
Same author

The Crucial Role of Noncovalent Interactions in PLGA Nanoparticles: Impact on Carvacrol/<i>p</i>‑Cymene Release, Biological Activity, and Antibiofilm Properties.

ACS omega·2026
Same author

How the hyperconjugation interaction affects intrinsic reactivity in an S<sub>N</sub>2 reaction.

Physical chemistry chemical physics : PCCP·2025
Same author

Multi-Component Synthesis of New Fluorinated-Pyrrolo[3,4-<i>b</i>]pyridin-5-ones Containing the 4-Amino-7-chloroquinoline Moiety and In Vitro-In Silico Studies Against Human SARS-CoV-2.

International journal of molecular sciences·2025
Same author

Non-covalent interactions in MOFs: a quantum approach to gas adsorption and molecular encapsulation.

Frontiers in chemistry·2025
Same journal

Identification of potential inhibitors of dengue virus ns5 methyltransferase and polymerase domains through virtual screening and molecular dynamics studies.

Journal of molecular modeling·2026
Same journal

Mechanisms of the binding of camptothecin derivatives with topoisomerase I: Molecular docking, molecular dynamics simulations, and binding free energy calculations.

Journal of molecular modeling·2026
Same journal

Electronic structure modeling of transition metal hyperdoping in β-Ga<sub>2</sub>O<sub>3</sub>: concentration-dependent band hybridization and optoelectronic tuning.

Journal of molecular modeling·2026
Same journal

Electronic effects on the stability of heteroleptic nickel(II) complexes with aromatic and aliphatic ligands.

Journal of molecular modeling·2026
Same journal

Effects of Zn doping on the mechanical and thermoelectric properties of calcium silicate hydrate.

Journal of molecular modeling·2026
Same journal

The influence mechanism of moisture content on lignite methane adsorption under deep high-temperature and high-pressure conditions: a molecular simulation perspective.

Journal of molecular modeling·2026
See all related articles

Related Experiment Video

Updated: Feb 8, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.7K

Analyzing ZnO clusters through the density-functional theory.

Irineo-Pedro Zaragoza1, Luis-Antonio Soriano-Agueda2, Raymundo Hernández-Esparza2

  • 1División de Estudios de Posgrado e Investigación, Tecnológico Nacional de México Campus Instituto Tecnológico de Tlalnepantla, Av. Mario Colín S/N, La Comunidad, Tlalnepantla de Baz, C.P. 54070, Estado de México, México.

Journal of Molecular Modeling
|June 18, 2018
PubMed
Summary
This summary is machine-generated.

This study explores zinc oxide (ZnnOn) clusters using simulated annealing. The M06-2X method accurately predicts cluster structures, revealing insights into their formation from zincite crystals.

Keywords:
DFTExchange-correlation functionalsSimulated annealingZnO clusters

More Related Videos

Characterization of Functionally Associated miRNAs in Glioblastoma and their Engineering into Artificial Clusters for Gene Therapy
09:40

Characterization of Functionally Associated miRNAs in Glioblastoma and their Engineering into Artificial Clusters for Gene Therapy

Published on: October 4, 2019

6.0K
Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

11.8K

Related Experiment Videos

Last Updated: Feb 8, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.7K
Characterization of Functionally Associated miRNAs in Glioblastoma and their Engineering into Artificial Clusters for Gene Therapy
09:40

Characterization of Functionally Associated miRNAs in Glioblastoma and their Engineering into Artificial Clusters for Gene Therapy

Published on: October 4, 2019

6.0K
Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

11.8K

Area of Science:

  • Computational Chemistry
  • Materials Science
  • Quantum Chemistry

Background:

  • Investigating the potential energy surface of zinc oxide (ZnO) clusters is crucial for understanding their properties.
  • Accurate theoretical methods are needed to predict the stable structures of these clusters.

Purpose of the Study:

  • To explore the potential energy surface of ZnnOn clusters (n = 2, 4, 6, 8).
  • To identify the most accurate computational method for predicting these cluster structures.
  • To investigate the relationship between cluster structures and the zincite (ZnO) crystal.

Main Methods:

  • Simulated annealing was employed to explore the potential energy surface.
  • High-level coupled cluster with singles, doubles, and triples (CCSD(T))/TZP calculations served as a reference.
  • Density functional theory (DFT) methods, including M06-2X/TZP, were evaluated against the reference.

Main Results:

  • The M06-2X/TZP method demonstrated the lowest deviations compared to other tested methods (PBE, PBE0, B3LYP, M06, MP2) for n = 2, 4, and 6.
  • Predicted isomers of ZnnOn clusters using M06-2X/TZP align with previously reported structures.
  • Atoms in Molecules (AIM) analysis revealed Zn-O contacts and bond paths, suggesting cluster formation from the zincite (ZnO) crystal.

Conclusions:

  • The M06-2X/TZP method is a reliable choice for studying ZnnOn clusters.
  • ZnnOn clusters, particularly for n = 2-9, 18, and 20, can be derived from the zincite crystal structure.
  • The computational approach can aid in confirming experimental data for specific cluster sizes (e.g., n = 18, 23).