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Scope
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.
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Scope
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 (PMC), Scopus, Web of Science Science Citation Index Expanded (SCIE), 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, Editorial, Mini Review, Original Research, Perspective and Review.
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.
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