Research Topic

Computational Dynamics of Supramolecular Chemistry

About this Research Topic

Supramolecular chemistry is an interdisciplinary topic covering fields such as chemistry, physics, and biology via the study of noncovalent binding interactions in complex chemical species. On the other hand, the term dynamics is dependent on structure and refers to the recognition, reactivity, and transport of such species. The basic functional features of these supramolecular compounds could be illustrated in terms of computations which may contribute to the atomic level understanding of their structural and thermodynamic properties.

The preparation of new molecular materials with desired properties is a daunting challenge for modern science and technology. To develop this ability, it is essential to be able to correlate the targeted properties with the identity of the components individual molecules and with their three-dimensional organization. To control organization, a thorough understanding of intermolecular interactions is crucial. These interactions can be judiciously selected according to the principles of supramolecular chemistry in order to guide molecular stacking and, therefore, to determine properties specific to the network architecture. Applying all of this knowledge, the goal is to design a new generation of molecular materials whose components are chosen and positioned in a logical fashion.

This Research Topic seeks to promote computational research in in Supramolecular Chemistry by publishing manuscripts that use computational and theoretical approaches to afford sound results in established and emerging fields, such as:
• Supramolecular sensors
• Supramolecular liquid crystals
• Self-assembly of supramolecular compounds
• Metallo-supramolecular compounds
• Theoretical approaches of the interactions in supramolecular compounds
• Supramolecular chemical machines and motors
• DNA supramolecular chemistry
• Enzymes supramolecular chemistry


Keywords: Metal organic complexes, DFT calculations, Supramolecular chemistry, Hirshfeld calculations, X-ray structure analysis


Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.

Supramolecular chemistry is an interdisciplinary topic covering fields such as chemistry, physics, and biology via the study of noncovalent binding interactions in complex chemical species. On the other hand, the term dynamics is dependent on structure and refers to the recognition, reactivity, and transport of such species. The basic functional features of these supramolecular compounds could be illustrated in terms of computations which may contribute to the atomic level understanding of their structural and thermodynamic properties.

The preparation of new molecular materials with desired properties is a daunting challenge for modern science and technology. To develop this ability, it is essential to be able to correlate the targeted properties with the identity of the components individual molecules and with their three-dimensional organization. To control organization, a thorough understanding of intermolecular interactions is crucial. These interactions can be judiciously selected according to the principles of supramolecular chemistry in order to guide molecular stacking and, therefore, to determine properties specific to the network architecture. Applying all of this knowledge, the goal is to design a new generation of molecular materials whose components are chosen and positioned in a logical fashion.

This Research Topic seeks to promote computational research in in Supramolecular Chemistry by publishing manuscripts that use computational and theoretical approaches to afford sound results in established and emerging fields, such as:
• Supramolecular sensors
• Supramolecular liquid crystals
• Self-assembly of supramolecular compounds
• Metallo-supramolecular compounds
• Theoretical approaches of the interactions in supramolecular compounds
• Supramolecular chemical machines and motors
• DNA supramolecular chemistry
• Enzymes supramolecular chemistry


Keywords: Metal organic complexes, DFT calculations, Supramolecular chemistry, Hirshfeld calculations, X-ray structure analysis


Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.

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Submission Deadlines

07 June 2021 Abstract
05 October 2021 Manuscript

Participating Journals

Manuscripts can be submitted to this Research Topic via the following journals:

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Topic Editors

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Submission Deadlines

07 June 2021 Abstract
05 October 2021 Manuscript

Participating Journals

Manuscripts can be submitted to this Research Topic via the following journals:

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