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The Theoretical and Computational Chemistry section focuses on the development and state-of the-art applications of theoretical and computational approaches in chemistry and related disciplines. It publishes quality research dealing with problems relating to structure, dynamics, interactions, reaction mechanisms, reaction rates and catalysis involving atoms, molecules, clusters, nano-structures, surfaces and bulk matter.Read More
The Theoretical and Computational Chemistry section focuses on the development and state-of the-art applications of theoretical and computational approaches in chemistry and related disciplines. It publishes quality research dealing with problems relating to structure, dynamics, interactions, reaction mechanisms, reaction rates and catalysis involving atoms, molecules, clusters, nano-structures, surfaces and bulk matter. Topics include, but are not limited to:
· Ab-initio and semi-empirical quantum mechanics
· Density Functional Theory
· QM/MM approaches
· Molecular Dynamics
· Ab-initio Dynamics
· Quantum Dynamics
· Force field/molecular mechanics methods
· Statistical mechanics, including non-equilibrium statistical mechanics
· Bio- and macromolecular structure prediction and dynamics
· Computer-aided molecular design and modelling
· Computer-aided material sciences
Studies reporting advances in theory and/or methodology with applications to compelling problems in analytical, biological, inorganic, organic, physical, and materials chemistry are particularly encouraged. Papers reporting the straightforward application of known methods should report novel results to specific chemical problems.
Indexed in: PubMed Central, Scopus, Web of Science, Google Scholar, DOAJ, CrossRef, Chemical Abstracts Service (CAS), CLOCKSS
PMCID: all published articles receive a PMCID
Theoretical and Computational Chemistry welcomes submissions of the following article types: Correction, Data Report, Editorial, General Commentary, Hypothesis and Theory, Methods, Mini Review, Opinion, Original Research, Perspective, Review, Specialty Grand Challenge and Technology and Code.
All manuscripts must be submitted directly to the section Theoretical and Computational Chemistry, where they are peer-reviewed by the Associate and Review Editors of the specialty section.
Articles published in the section Theoretical and Computational Chemistry will benefit from the Frontiers impact and tiering system after online publication. Authors of published original research with the highest impact, as judged democratically by the readers, will be invited by the Chief Editor to write a Frontiers Focused Review - a tier-climbing article. This is referred to as "democratic tiering". The author selection is based on article impact analytics of original research published in all Frontiers specialty journals and sections. Focused Reviews are centered on the original discovery, place it into a broader context, and aim to address the wider community across all of Chemistry.
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