Database and Archive for Molecular and Materials Structure Information

Please contact us in the case you have chemical structure information needs at RobertKSzilagyi@gmail.com.

"Soft" Sources of Chemical Structure Information

Empirical Force Fields, Molecular Mechanics

Semi-Empirical Hamiltonians and Tight-Binding Potentials

MM FF level of theory allows for large scale computation of geometric structure information up to millions of atoms. The chemical accuracy, however, greatly dependent on the quality of the empirical parameters and the mathematical form of potential energy functions.

Semi-Empirical Hamiltonians and Tight-Binding Potentials

The fastest quantum chemical methods allows us to treat chemical systems with tens of thousands of atoms at a reasonable chemical accuracy and affordable computational cost. In the case of limitations in both geometric and electronic structure, we can always turn to the adjustable parameter sets and push the boundaries that this level of theory may provide.

‘First-principle’ Quantum Methods

Semi-Empirical Hamiltonians and Tight-Binding Potentials

‘First-principle’ Quantum Methods

The ab initio level of theory can provide the highest chemical accuracy: however, at a drastically increased computational cost. The typical size of a chemical system that can be treated at this level is at most a few hundreds of atoms. When chemical accuracy is of critical value (bond breaking/formation, redox state change, proton trans

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Chemical Structure Depository for Elementologia

Chemical Structure Depository for Elementologia

Database and Archive for Molecular and Materials Structure Information

"Soft" Sources of Chemical Structure Information

Empirical Force Fields, Molecular Mechanics

Semi-Empirical Hamiltonians and Tight-Binding Potentials

Semi-Empirical Hamiltonians and Tight-Binding Potentials

Semi-Empirical Hamiltonians and Tight-Binding Potentials

Semi-Empirical Hamiltonians and Tight-Binding Potentials

Semi-Empirical Hamiltonians and Tight-Binding Potentials

‘First-principle’ Quantum Methods

Semi-Empirical Hamiltonians and Tight-Binding Potentials

‘First-principle’ Quantum Methods

"Hard" Sources of Chemical Structure Information

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mammoth

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