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

Quantifying Work02:30

Quantifying Work

24.9K
As a system undergoes a change, its internal energy can change, and energy can be transferred from the system to the surroundings, or from the surroundings to the system.
24.9K
Fermi Level Dynamics01:12

Fermi Level Dynamics

906
The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
906
Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

380
Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
380
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

50.0K
sp3d and sp3d 2 Hybridization
50.0K
Coupled Reactions01:17

Coupled Reactions

11.0K
Cellular processes such as building and breaking down complex molecules occur through stepwise chemical reactions. Some of these chemical reactions are spontaneous and release energy, whereas others require energy to proceed. Cells often couple the energy-releasing reaction with the energy-requiring one to carry out important cell functions. 
Energy in adenosine triphosphate or ATP molecules is easily accessible to do work. ATP powers the majority of energy-requiring cellular reactions....
11.0K
Multi-Step Reactions02:31

Multi-Step Reactions

9.0K
Chemical reactions often occur in a stepwise fashion involving two or more distinct reactions taking place in a sequence. A balanced equation indicates the reacting species and the product species, but it reveals no details about how the reaction occurs at the molecular level. The reaction mechanism (or reaction path) provides details regarding the precise, step-by-step process by which a reaction occurs. Each of the steps in a reaction mechanism is called an elementary reaction. These...
9.0K

You might also read

Related Articles

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

Sort by
Same author

Lamellar Normative Modelling of the Hippocampus Across the Human Lifespan.

bioRxiv : the preprint server for biology·2026
Same author

B-cell peripheral tolerance: think dynamics beyond affinity.

Frontiers in immunology·2026
Same author

Iron as an immunometabolic signal in infection and inflammation.

Frontiers in immunology·2026
Same author

Tensor-based integration of time-series measurements reveals relationships between underlying disease, early injury, and T cell polarization in liver transplantation.

American journal of transplantation : official journal of the American Society of Transplantation and the American Society of Transplant Surgeons·2026
Same author

Phased fragility and stability of non-genetic B cell states in the germinal center accelerate the genetic evolution of antibodies.

Cell systems·2026
Same author

Genome-wide association study of copy number variations in Parkinson's disease.

NPJ Parkinson's disease·2026

Related Experiment Video

Updated: Mar 12, 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

13.4K

Multi-level meta-workflows: new concept for regularly occurring tasks in quantum chemistry.

Junaid Arshad1, Alexander Hoffmann2, Sandra Gesing3

  • 1Centre for Parallel Computing, School of Computer Science, University of Westminster, 115 New Cavendish Street, London, W1W 6UW UK.

Journal of Cheminformatics
|November 8, 2016
PubMed
Summary

Scientific workflows streamline quantum chemistry tasks like geometry optimizations. This study introduces atomic and meta-workflows for easier sharing and modification, improving research efficiency.

Keywords:
Atomic workflowMeta-workflowQuantum chemistryScientific workflowsWorkflow repository

More Related Videos

A Quantitative Fitness Analysis Workflow
11:39

A Quantitative Fitness Analysis Workflow

Published on: August 13, 2012

15.0K
Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

6.7K

Related Experiment Videos

Last Updated: Mar 12, 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

13.4K
A Quantitative Fitness Analysis Workflow
11:39

A Quantitative Fitness Analysis Workflow

Published on: August 13, 2012

15.0K
Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

6.7K

Area of Science:

  • Quantum Chemistry
  • Computational Science

Background:

  • Recurring tasks in quantum chemistry, such as geometry optimizations and benchmarking, demand significant manual effort.
  • Existing scientific workflows often require specialized expertise for design and implementation, hindering accessibility.
  • Complex, monolithic workflows present challenges in modification and sharing among researchers.

Purpose of the Study:

  • To develop a modular workflow system for quantum chemistry to enhance reusability and sharing.
  • To address the limitations of monolithic workflows by proposing atomic and meta-workflow structures.
  • To facilitate the integration and distribution of quantum chemistry workflows within scientific communities.

Main Methods:

  • Investigated fundamental operations in quantum chemistry to define basic functionalities.
  • Developed atomic workflows, each performing a specific research domain function.
  • Designed meta-workflows by orchestrating atomic workflows for complex computational tasks.

Main Results:

  • Successfully developed and implemented atomic and meta-workflows for quantum chemistry.
  • Defined a formal structure for a Quantum Chemistry workflow library.
  • Uploaded developed workflows to the SHIWA Workflow Repository for community access.

Conclusions:

  • Atomic and meta-workflows offer a flexible and shareable alternative to monolithic workflow structures.
  • Formal specification enables standardized data structures for workflow repositories.
  • The developed workflow library and repository facilitate collaboration and efficiency in quantum chemistry research.