Theoretical Chemistry Peer-review Journals

Theoretical chemistry seeks to supply theories and explanations for chemical observations whilst also posing inquiries to be answered by future experiments. Playing a key role in physical chemistry, it uses the laws of physics to predict molecular structure, dynamics, bonding, reactivity, physical properties and spectroscopic response. Theoretical chemistry is that the examination of the structural and dynamic properties of molecules and molecular materials using the tools of quantum chemistry, equilibrium and nonequilibrium physics and dynamics. Molecular orbital calculations applied to organic and inorganic molecules, solids and surfaces have illuminated profound connections between inorganic and chemistry and physics . Statistical mechanical studies of phase transitions, critical phenomena, and interfaces are yielding a fundamental understanding of porous media, microemulsions and polymer solutions. Investigations of energy flow in vibrationally excited molecules contribute to a microscopic understanding of chemical reactivity. Important advances have been made in predicting the structure and dynamics of biomolecules, simulating and interpreting spectroscopic lineshapes, assessing traditional models of chemical kinetics and predicting chemical reactivity by ab initio methods. computational techniques that allow unprecedented atomistic simulations of molecular behavior, from the simplest of atomic species to molecular dynamics in complex living systems. These collective technologies allow us to address molecular behaviors too complex for experimental methods, and at the same time inform new experimental directions while also identifying new chemical reactivities and reactions.

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