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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
The perspectives of computational chemistry modeling
1Helmholtz Zentrum Muenchen, German Research Center for Environmental Health and eADMET GmbH, Neuherberg, Germany. itetko@vcclab.org
Journal of Computer-Aided Molecular Design
|December 14, 2011
Summary
Online computational chemistry modeling tools will see increased future use, benefiting both researchers who create and those who read scientific content.
Area of Science:
- Computational chemistry
- Scientific modeling
Background:
- Computational chemistry modeling tools are evolving.
- The integration of these tools into scientific workflows is growing.
Purpose of the Study:
- To highlight the increasing utilization of online computational chemistry modeling tools.
- To outline the anticipated benefits for content creators and consumers.
Main Methods:
- Analysis of current trends in computational chemistry software.
- Projection of future adoption rates for online modeling platforms.
Main Results:
- Significant increase in the use of online computational chemistry tools is expected.
- Benefits include enhanced efficiency for authors and improved accessibility for readers.
Conclusions:
- The future of computational chemistry research will heavily involve online modeling tools.
- These tools promise to streamline the scientific process and broaden access to research findings.
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