12. Matta CF, Boyd RJ (eds) (2007) The quantum theory of atoms in molecules: from solid state
to DNA and drug design. Wiley-VCH, Weinheim
13. Bader RFW (1998) A bond path: a universal indicator of bonded interactions. J Phys Chem A
102:7314–7323
14. Bader RFW (2009) Bond paths are not chemical bonds. J Phys Chem A 113:10391–10396
15. Martín-Pendás A, Francisco E, Blanco MA, Gatti C (2007) Bond paths as privileged
exchange channels. Chem Eur J 13:9362–9371
16. Runtz GR, Bader RFW, Messer RR (1977) Definition of bond paths and bond directions in
terms of the molecular charge distribution. Can J Chem 55:3040–3045
17. Keith TA, Bader RFW, Aray Y (1996) Structural homeomorphism between the electron
density and the virial field. Int J Quantum Chem 57:183–198
18. Keith TA (2015) AIMAll/AIMStudio. http://aim.tkgristmill.com/
19. Fradera X, Austen MA, Bader RFW (1999) The Lewis model and beyond. J Phys Chem A
103:304–314
20. Matta CF (2014) Modeling biophysical and biological properties from the characteristics of
the molecular electron density, electron localization and delocalization matrices, and the
electrostatic potential. J Comput Chem 35:1165–1198
21. Sumar I, Ayers PW, Matta CF (2014) Electron localization and delocalization matrices in the
prediction of pK a ’s and UV-wavelengths of maximum absorbance of p-benzoic acids and the
definition of super-atoms in molecules. Chem Phys Lett 612:190–197
22. Timm MJ, Matta CF, Massa L, Huang L (2014) The localization-delocalization matrix and
the electron density-weighted connectivity matrix of a finite graphene flake reconstructed
from kernel fragments. J Phys Chem A 118:11304–11316
23. Matta CF (2014) Localization-delocalization matrices and electron density-weighted
adjacency matrices: new electronic fingerprinting tools for medicinal computational
chemistry. Future Med Chem 6:1475–1479
24. Dittrich B, Matta CF (2014) Contributions of charge-density research to medicinal chemistry.
Int U Cryst J (IUCrJ) 1:457–469
25. Sumar I, Cook R, Ayers PW, Matta CF (2015) AIMLDM: a program to generate and analyze
electron localization–delocalization matrices (LDMs). Comput Theor Chem 1070:55–67
26. White D, Wilson RC (2008) Parts-based generative models for graphs. In: 19th International
Conference on Pattern Recognition (ICPR 2008), pp 1–4
27. Pye CC, Poirier RA (1998) Graphical approach for defining natural internal coordinates.
J Comput Chem 19:504–511
28. Pye CC (1997) Applications of optimization to quantum chemistry, PhD Thesis. Memorial
University of Newfoundland, Saint John’s (NF), Canada
29. Müller AMK (1984) Explicit approximate relation between reduced two- and one-particle
density matrices. Phys Lett A 105:446–452
30. Massa L (2014) Personal communication
31. Picard RR, Cook RD (1984) Cross-validation of regression models. J Am Stat Assoc 79:575–
583
32. Lide DR (2007–2008) CRC handbook of chemistry and physics, 88th Edn. CRC Press
33. Lide DR (2006) CRC handbook of chemistry and physics, 87th Edn. CRC Press
34. Jover J, Bosque R, Sales J (2008) QSPR prediction of pK a for benzoic acids in different
solvents. QSAR Combin Sci 27:563–581
35. Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev B 136:864–871
36. Parr RG, Yang W (1989) Density-functional theory of atoms and molecules. Oxford
University Press, Oxford
37. Guo H-B, He F, Gu B, Liang L, Smith JC (2012) Time-dependent density functional theory
assessment of UV absorption of benzoic acid derivatives. J Phys Chem A 116:11870–11879
38. Pavia DL, Lampman GM, Kriz GS, Vyvyan JR (2009) Introduction to spectroscopy, 4th edn.
Brooks/Cole Cengage Learning, Belmont, CA, USA
39. Kamath BV, Mehta JD, Bafna SL (1975) Ultraviolet absorption spectra: some substituted
benzoic acids. J Appl Chem Biotechnol 25:743–751
3 Localization-Delocalization Matrices and Electron Density …
85
to DNA and drug design. Wiley-VCH, Weinheim
13. Bader RFW (1998) A bond path: a universal indicator of bonded interactions. J Phys Chem A
102:7314–7323
14. Bader RFW (2009) Bond paths are not chemical bonds. J Phys Chem A 113:10391–10396
15. Martín-Pendás A, Francisco E, Blanco MA, Gatti C (2007) Bond paths as privileged
exchange channels. Chem Eur J 13:9362–9371
16. Runtz GR, Bader RFW, Messer RR (1977) Definition of bond paths and bond directions in
terms of the molecular charge distribution. Can J Chem 55:3040–3045
17. Keith TA, Bader RFW, Aray Y (1996) Structural homeomorphism between the electron
density and the virial field. Int J Quantum Chem 57:183–198
18. Keith TA (2015) AIMAll/AIMStudio. http://aim.tkgristmill.com/
19. Fradera X, Austen MA, Bader RFW (1999) The Lewis model and beyond. J Phys Chem A
103:304–314
20. Matta CF (2014) Modeling biophysical and biological properties from the characteristics of
the molecular electron density, electron localization and delocalization matrices, and the
electrostatic potential. J Comput Chem 35:1165–1198
21. Sumar I, Ayers PW, Matta CF (2014) Electron localization and delocalization matrices in the
prediction of pK a ’s and UV-wavelengths of maximum absorbance of p-benzoic acids and the
definition of super-atoms in molecules. Chem Phys Lett 612:190–197
22. Timm MJ, Matta CF, Massa L, Huang L (2014) The localization-delocalization matrix and
the electron density-weighted connectivity matrix of a finite graphene flake reconstructed
from kernel fragments. J Phys Chem A 118:11304–11316
23. Matta CF (2014) Localization-delocalization matrices and electron density-weighted
adjacency matrices: new electronic fingerprinting tools for medicinal computational
chemistry. Future Med Chem 6:1475–1479
24. Dittrich B, Matta CF (2014) Contributions of charge-density research to medicinal chemistry.
Int U Cryst J (IUCrJ) 1:457–469
25. Sumar I, Cook R, Ayers PW, Matta CF (2015) AIMLDM: a program to generate and analyze
electron localization–delocalization matrices (LDMs). Comput Theor Chem 1070:55–67
26. White D, Wilson RC (2008) Parts-based generative models for graphs. In: 19th International
Conference on Pattern Recognition (ICPR 2008), pp 1–4
27. Pye CC, Poirier RA (1998) Graphical approach for defining natural internal coordinates.
J Comput Chem 19:504–511
28. Pye CC (1997) Applications of optimization to quantum chemistry, PhD Thesis. Memorial
University of Newfoundland, Saint John’s (NF), Canada
29. Müller AMK (1984) Explicit approximate relation between reduced two- and one-particle
density matrices. Phys Lett A 105:446–452
30. Massa L (2014) Personal communication
31. Picard RR, Cook RD (1984) Cross-validation of regression models. J Am Stat Assoc 79:575–
583
32. Lide DR (2007–2008) CRC handbook of chemistry and physics, 88th Edn. CRC Press
33. Lide DR (2006) CRC handbook of chemistry and physics, 87th Edn. CRC Press
34. Jover J, Bosque R, Sales J (2008) QSPR prediction of pK a for benzoic acids in different
solvents. QSAR Combin Sci 27:563–581
35. Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev B 136:864–871
36. Parr RG, Yang W (1989) Density-functional theory of atoms and molecules. Oxford
University Press, Oxford
37. Guo H-B, He F, Gu B, Liang L, Smith JC (2012) Time-dependent density functional theory
assessment of UV absorption of benzoic acid derivatives. J Phys Chem A 116:11870–11879
38. Pavia DL, Lampman GM, Kriz GS, Vyvyan JR (2009) Introduction to spectroscopy, 4th edn.
Brooks/Cole Cengage Learning, Belmont, CA, USA
39. Kamath BV, Mehta JD, Bafna SL (1975) Ultraviolet absorption spectra: some substituted
benzoic acids. J Appl Chem Biotechnol 25:743–751
3 Localization-Delocalization Matrices and Electron Density …
85