Concepedia

A new 3D molecular structure representation using quantum topology with application to structure–property relationships

Bjørn K. Alsberg, Nathalie Marchand-Geneste, Ross D. King

Chemometrics and Intelligent Laboratory Systems · 2000 · 47 citations · 45 references

DOI

Concepts

References

45

Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

Michael J. S. Dewar, Eve G. Zoebisch, Eamonn F. Healy et al. · Journal of the American Chemical Society · 1985 · 13.1K citations

, , +10

Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins

Richard D. Cramer, David E. Patterson, Jeffrey D. Bunce · Journal of the American Chemical Society · 1988 · 3.9K citations

, , +14

Atoms in Molecules — a Quantum Theory

W.J. Orville-Thomas · Journal of Molecular Structure THEOCHEM · 1996 · 2.9K citations

, , +12

Multivariate calibration

David Steele · Spectrochimica Acta Part A Molecular Spectroscopy · 1990 · 2.2K citations

PLS regression methods

Agnar Höskuldsson · Journal of Chemometrics · 1988 · 1.9K citations

, , +15