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

Crystal Field Theory - Tetrahedral and Square Planar Complexes

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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,...

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory - Octahedral Complexes

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...

Ionic Crystal Structures

Ionic Crystal Structures

Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...

Molecular Models

Molecular Models

Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.

You might also read

Related Articles

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

Sort by

Same author

Unraveling the sodium storage mechanism in a redox-active covalent organic framework cathode for Na-metal batteries.

Journal of materials chemistry. A·2026

Same author

Additive-specific modulation of non-classical nucleation pathways.

Nature communications·2026

Same author

Molecular elucidation of cement hydration inhibition by silane coupling agents.

Nature communications·2025

Same author

Cost-Effective Strategy of Enhancing Machine Learning Potentials by Transfer Learning from a Multicomponent Data Set on ænet-PyTorch.

The journal of physical chemistry. C, Nanomaterials and interfaces·2025

Same author

The initial stages of cement hydration at the molecular level.

Nature communications·2024

Same author

Multi-step nucleation pathway of C-S-H during cement hydration from atomistic simulations.

Nature communications·2023

Same journal

Electron Alchemy with Machine-Learned Interatomic Potentials: Case Studies of Local Charge in Bond Dissociation Curves.

Journal of chemical theory and computation·2026

Same journal

Multilevel Fragmentation and Boundary Corrections for Accurate Vibrational Spectra of Large Molecules.

Journal of chemical theory and computation·2026

Same journal

Special Topics: Developments of Theoretical and Computational Chemistry Methods in Asia.

Journal of chemical theory and computation·2026

Same journal

Predicting Excited-State Energies from Ground-State Descriptors in Thermally Fluctuating π-Conjugated Molecules.

Journal of chemical theory and computation·2026

Same journal

Many-Body Theory Predictions of Positron Binding Energies in Five-Membered Heterocycles Involving N, O, S, and NH Substituents.

Journal of chemical theory and computation·2026

Same journal

<i>opt</i>-DDAP: Optimizable Density-Derived Atomic Point Charges via Automatic Differentiation.

Journal of chemical theory and computation·2026

See all related articles

Search research articles

Related Experiment Video

Updated: Jun 15, 2025

Analyzing Mitochondrial Morphology Through Simulation Supervised Learning

Analyzing Mitochondrial Morphology Through Simulation Supervised Learning

Published on: March 3, 2023

Exploring the Polymorphism of Dicalcium Silicates Using Transfer Learning Enhanced Machine Learning Atomic

Jon López-Zorrilla¹, Xabier M Aretxabaleta¹, Hegoi Manzano¹

¹Physics Department, University of the Basque Country UPV/EHU,Basque Country, 48940 Leioa, Spain.

Journal of Chemical Theory and Computation

|August 22, 2024

Summary

This summary is machine-generated.

Researchers discovered new belite polymorphs for greener cement production. This advance in cement chemistry could lead to faster setting times and reduced CO2 emissions.

More Related Videos

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

Scalable Nanohelices for Predictive Studies and Enhanced 3D Visualization

Scalable Nanohelices for Predictive Studies and Enhanced 3D Visualization

Published on: November 12, 2014

Related Experiment Videos

Last Updated: Jun 15, 2025

Analyzing Mitochondrial Morphology Through Simulation Supervised Learning

Analyzing Mitochondrial Morphology Through Simulation Supervised Learning

Published on: March 3, 2023

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

Scalable Nanohelices for Predictive Studies and Enhanced 3D Visualization

Scalable Nanohelices for Predictive Studies and Enhanced 3D Visualization

Published on: November 12, 2014

Area of Science:

Materials Science
Chemical Engineering
Computational Chemistry

Background:

Belitic cements offer a sustainable alternative to Ordinary Portland Cement (OPC) with lower CO2 footprints.
Current belitic cements exhibit slow hydraulic reactivity, leading to prolonged setting times, hindering widespread adoption.

Purpose of the Study:

To identify novel belite polymorphs with enhanced hydraulic reactivity for improved cement performance.
To develop an efficient computational methodology for exploring dicalcium silicate (C2S) polymorphs.

Main Methods:

Utilized evolutionary algorithms and machine learning potentials (MLPs) for polymorph discovery.
Developed a novel transfer learning approach for generating MLPs, pretraining on ReaxFF data and retraining with DFT data.
Performed phonon analysis for stability assessment and calculated structural/elastic properties.

Main Results:

Identified ten new belite polymorphs within the energy range of known phases.
Demonstrated that transfer learning enhanced MLPs offer higher accuracy, reduced training data needs, and improved transferability compared to DFT-only models.
Discovered a novel layered belite phase with potential for high hydraulic reactivity.

Conclusions:

The developed transfer learning approach significantly accelerates the exploration of C2S polymorphs.
The newly identified belite polymorphs, particularly the layered phase, show promise for developing next-generation, sustainable cements with improved properties.