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Chemical Structure and Reactivity Database
Please contact us if you have needs related to chemical information resources, such as chemical structure & reactivity data.
"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
The MM FF level of theory facilitates large-scale computation of geometric structure information, accommodating up to millions of atoms. However, the accuracy of the chemical information resources is significantly influenced by the quality of empirical parameters and the mathematical forms of potential energy functions, which are critical
The MM FF level of theory facilitates large-scale computation of geometric structure information, accommodating up to millions of atoms. However, the accuracy of the chemical information resources is significantly influenced by the quality of empirical parameters and the mathematical forms of potential energy functions, which are critical when utilizing a material structure archive or a molecular structure database.
Semi-Empirical Hamiltonians and Tight-Binding Potentials
Semi-Empirical Hamiltonians and Tight-Binding Potentials
Semi-Empirical Hamiltonians and Tight-Binding Potentials
The fastest quantum chemical methods enable us to analyze chemical systems with tens of thousands of atoms while maintaining reasonable chemical accuracy and an affordable computational cost. When faced with limitations in both geometric and electronic structure, we can always refer to adjustable parameter sets within our chemical informa
The fastest quantum chemical methods enable us to analyze chemical systems with tens of thousands of atoms while maintaining reasonable chemical accuracy and an affordable computational cost. When faced with limitations in both geometric and electronic structure, we can always refer to adjustable parameter sets within our chemical information resources and explore the boundaries that this level of theory, along with our material structure archive and molecular structure database, can 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, this comes at a significantly increased computational cost. Typically, the size of a chemical system that can be treated at this level is limited to a few hundred atoms. For critical applications where chemical accuracy is paramount—such as bond breaking and
The ab initio level of theory can provide the highest chemical accuracy; however, this comes at a significantly increased computational cost. Typically, the size of a chemical system that can be treated at this level is limited to a few hundred atoms. For critical applications where chemical accuracy is paramount—such as bond breaking and formation, redox state changes, and proton transfers—there is no superior method than 'first-principle' theory. For those seeking detailed insights, various chemical information resources, material structure archives, and molecular structure databases can enhance the understanding of these complex phenomena. We have been diligently working toward eliminating the discontinuity among chemical accuracy and large material structures.
"Hard" Sources of Chemical Structure Information
elk
most 'majestic' ruminant of the herd
cow
oldies, but goodies with brains
mule
bison
classical look, classical performance
bison
bison
bison
salvaged nodes, shine bright
sheep
bison
sheep
used to serve humans
deer
bison
sheep
perfect for small jobs
mammoth
extinct, does housekeeping
xenokeryx
extinct, still delivers
Home office ergonomics during COVID pandemic
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Last updated: May 9, 2026