Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

Methods of Medium Optimization

Methods of Medium Optimization

Optimizing growth media enhances microbial proliferation and maximizes product yield. Statistical experimental design methodologies provide structured and reproducible approaches, offering progressively higher levels of robustness and efficiency.The One-Factor-at-a-Time (OFAT) MethodThe One-Factor-at-a-Time (OFAT) method involves adjusting a single variable while keeping all others constant. However, it cannot detect interactions between variables, often leading to suboptimal outcomes when...

Reduced Mass Coordinates: Isolated Two-body Problem

Reduced Mass Coordinates: Isolated Two-body Problem

In classical mechanics, the two-body problem is one of the fundamental problems describing the motion of two interacting bodies under gravity or any other central force. When considering the motion of two bodies, one of the most important concepts is the reduced mass coordinates, a quantity that allows the two-body problem to be solved like a single-body problem. In these circumstances, it is assumed that a single body with reduced mass revolves around another body fixed in a position with an...

Optimization Problems

Optimization Problems

Optimization problems often involve identifying maximum or minimum values under specific constraints. A well-known example is determining the longest horizontal pipe that can be moved around a right-angled corner, where a 3-meter-wide hallway meets a 2-meter-wide hallway. This scenario, common in architectural design and industrial transport, can be understood conceptually through geometric and trigonometric reasoning.To visualize the problem, consider the pipe as a straight line that touches...

Hybridization of Atomic Orbitals II

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

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...

Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)

Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)

Vicinal or three-bond coupling is commonly observed between protons attached to adjacent carbons. Here, nuclear spin information is primarily transferred via electron spin interactions between adjacent C‑H bond orbitals. This generally favors the antiparallel arrangement of spins, so 3J values are usually positive.
The extent of coupling depends on the C‑C bond length, the two H‑C‑C angles, any electron-withdrawing substituents, and the dihedral angle between the involved orbitals. The...

You might also read

Related Articles

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

Sort by

Same author

Synergy of Prediction Rule and Total Synthesis in Solving the Stereochemical Puzzle of Valactamides.

Precision chemistry·2024

Same author

Clinical features and in-hospital mortality predictors of concurrent cardio-cerebral infarction: insights from a dual-center retrospective study.

Frontiers in neurology·2024

Same author

Sub-Optimal Disease Control and Low Blood Eosinophil Testing Frequency in Chinese Adult Patients with Asthma Receiving GINA Step 4/5 Treatment: A Real-World Study.

Journal of asthma and allergy·2024

Same author

Effects of Different Levels of Green Tea Powder on Performance, Antioxidant Activity, Egg Mass, Quality, and Cecal Microflora of Chickens.

Animals : an open access journal from MDPI·2024

Same author

Electroacupuncture pretreatment inhibits the TLR4/NF-κB/TXNIP/NLRP3 signaling pathway and modulates microglial polarization to alleviate cerebral ischemia-reperfusion injury in rats.

Neuroscience·2024

Same author

Recurrent giant cystic lymphangioma of peritoneum: a case report and literature review.

Frontiers in oncology·2024

Search research articles

Related Experiment Video

Updated: Jun 4, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Global optimization of binary Lennard-Jones clusters using three perturbation operators.

Tao Ye¹, Ruchu Xu, Wenqi Huang

¹School of Computer Science and Technology, Huazhong University of Science and Technology, Wuhan, China. yeetao@gmail.com

Journal of Chemical Information and Modeling

|February 22, 2011

Summary

This summary is machine-generated.

This study introduces the 3OP algorithm for global optimization of binary Lennard-Jones clusters. The novel heuristic efficiently identifies global minima by navigating local minima, discovering 12 new ones.

More Related Videos

Spatial Separation of Molecular Conformers and Clusters

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

Related Experiment Videos

Last Updated: Jun 4, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Spatial Separation of Molecular Conformers and Clusters

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

Area of Science:

Computational Chemistry
Materials Science
Chemical Physics

Background:

Global optimization of binary Lennard-Jones clusters is computationally demanding.
Challenges include numerous local minima and the need to optimize both atomic positions and types.
This requires addressing both continuous and combinatorial optimization problems.

Purpose of the Study:

To present a novel heuristic algorithm, termed 3OP, for efficient global optimization of binary Lennard-Jones clusters.
To demonstrate the algorithm's capability in navigating complex potential energy surfaces and identifying global minima.
To validate the algorithm's performance on a substantial set of benchmark instances.

Main Methods:

The proposed 3OP algorithm utilizes three distinct perturbation operators.
These operators facilitate efficient transitions between local minima towards lower energy states.
The algorithm systematically explores the energy landscape to locate the global minimum.

Main Results:

The 3OP algorithm was evaluated on 96x6 instances with up to 100 atoms.
It successfully identified most known putative global minima from the Cambridge Cluster Database.
Crucially, the algorithm discovered 12 previously unknown global minima.

Conclusions:

The 3OP algorithm offers an effective approach for the global optimization of binary Lennard-Jones clusters.
Its ability to escape local minima and discover new low-energy structures is a significant advancement.
This method enhances the accuracy of cluster structure prediction in computational chemistry.