37. Dutta A, Jana AD, Gangopadhyay S, Kumar Das K, Marek J, Marek R, Brus J, Ali M (2011)
Unprecedented ππ interaction between an aromatic ring and a pseudo-aromatic ring formed
through intramolecular H-bonding in a bidentate Schiff base ligand: crystal structure and
DFT calculations. Phys Chem Chem Phys 13:15845–15853
38. Gavezzotti A (2007) Molecular aggregation. Structure analysis and molecular simulation of
crystals and liquids. In: IUCr monographs on crystallography, vol 19. Oxford University
Press, Oxford
39. Keinan S, Ratner MA, Marks TJ (2004) Molecular zippers–designing a supramolecular
system. J Chem Phys Lett 392:291–296
40. Desiraju GR (1989) Crystal engineering. The design of organic solids. Elsevier, Amsterdam
41. Day GM, Cooper TG, Cruz-Cabeza AJ, Hejczyk KE, Ammon HL, Boerrigter SXM, Tan JS,
Della Valle RG, Venuti E et al (2009) Acta Cryst B 65:107–125
42. Word JM, Lovell SC, LaBean TH, Taylor HC, Zalis ME, Presley BK, Richardson JS,
Richardson DC (1999) Asparagine and glutamine: using hydrogen atom contacts in the
choice of side-chain amide orientation. J Mol Biol 285:1735–1747
43. Davis IW, Leaver-Fay A, Chen VB, Block JN, Kapral GJ, Wang X, Murray LW,
Arendall WB III, Snoeyink J, Richardson JS, Richardson DC (2007) MolProbity: all-atom
contacts and structure validation for proteins and nucleic acids. Nucleic Acids Res 35:W375–
W383
44. Sobolev V, Sorokine A, Prilusky J, Abola EE, Edelman M (1999) Automated analysis of
interatomic contacts in proteins. Bioinformatics 15:327–332
45. McDonald IK, Thornton JM (1994) Satisfying hydrogen bonding potential in proteins. J Mol
Biol 238:777–793
46. Alikhani ME, Fuster F, Silvi B (2005) What can tell the topological analysis of ELF on
hydrogen bonding? Struct Chem 16:203–210
47. Cramer RD III, Patterson DE, Bunce JD (1988) Comparative molecular field analysis
(CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. J Am Chem Soc
110:5959–5967
48. Pilmé J, Piquemal J-P (2008) Advancing beyond charge analysis using the electronic
localization function: chemically intuitive distribution of electrostatic moments. J Comput
Chem 29:1440–1449
49. Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev B 136:B864
50. Johnson ER, Keinan S, Mori-Sanchez P, Contreras-García J, Cohen AJ, Yang W (2010)
Revealing noncovalent interactions. J Am Chem Soc 132:6498–6506
51. Contreras-García J, Johnson E, Keinan S, Chaudret R, Piquemal J-P, Beratan D, Yang W
(2011) NCIPLOT: a program for plotting non-covalent interaction regions. J Chem Theor
Comp 7:625–632
52. Contreras-García J, Johnson ER, Yang W (2011) Analysis of hydrogen-bond interaction
potentials from the electron density: integration of noncovalent interaction regions. J Phys
Chem A 115:12983–12990
53. Becke AD (1995) Modern electronic structure theory. World Scientific, Yarkony
54. Cohen AJ, Mori-Sánchez P, Yang W (2008) Insights into current limitations of density
functional theory. Science 321:792–794
55. Zupan A, Burke K, Ernzerhof M, Perdew JP (1997) Distributions and averages of electron
density parameters: explaining the effects of gradient corrections. J Chem Phys 106:10184–
10193
56. Becke AD (1993) Density-functional thermochemistry. III. The role of exact exchange.
J Chem Phys 98:5648–5652
57. Lee C, Yang W, Parr RG (1988) Development of the Colle-Salvetti correlation-energy
formula into a functional of the electron density. Phys Rev B 37:785
58. Arfken G (1985) Mathematical methods for physicists. Orlando Academic Press
59. Bader RFW, Essén H (1984) The characterization of atomic interactions. J Chem Phys
80:1943–1960
18 A Complete NCI Perspective: From New Bonds to Reactivity
525
Unprecedented ππ interaction between an aromatic ring and a pseudo-aromatic ring formed
through intramolecular H-bonding in a bidentate Schiff base ligand: crystal structure and
DFT calculations. Phys Chem Chem Phys 13:15845–15853
38. Gavezzotti A (2007) Molecular aggregation. Structure analysis and molecular simulation of
crystals and liquids. In: IUCr monographs on crystallography, vol 19. Oxford University
Press, Oxford
39. Keinan S, Ratner MA, Marks TJ (2004) Molecular zippers–designing a supramolecular
system. J Chem Phys Lett 392:291–296
40. Desiraju GR (1989) Crystal engineering. The design of organic solids. Elsevier, Amsterdam
41. Day GM, Cooper TG, Cruz-Cabeza AJ, Hejczyk KE, Ammon HL, Boerrigter SXM, Tan JS,
Della Valle RG, Venuti E et al (2009) Acta Cryst B 65:107–125
42. Word JM, Lovell SC, LaBean TH, Taylor HC, Zalis ME, Presley BK, Richardson JS,
Richardson DC (1999) Asparagine and glutamine: using hydrogen atom contacts in the
choice of side-chain amide orientation. J Mol Biol 285:1735–1747
43. Davis IW, Leaver-Fay A, Chen VB, Block JN, Kapral GJ, Wang X, Murray LW,
Arendall WB III, Snoeyink J, Richardson JS, Richardson DC (2007) MolProbity: all-atom
contacts and structure validation for proteins and nucleic acids. Nucleic Acids Res 35:W375–
W383
44. Sobolev V, Sorokine A, Prilusky J, Abola EE, Edelman M (1999) Automated analysis of
interatomic contacts in proteins. Bioinformatics 15:327–332
45. McDonald IK, Thornton JM (1994) Satisfying hydrogen bonding potential in proteins. J Mol
Biol 238:777–793
46. Alikhani ME, Fuster F, Silvi B (2005) What can tell the topological analysis of ELF on
hydrogen bonding? Struct Chem 16:203–210
47. Cramer RD III, Patterson DE, Bunce JD (1988) Comparative molecular field analysis
(CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. J Am Chem Soc
110:5959–5967
48. Pilmé J, Piquemal J-P (2008) Advancing beyond charge analysis using the electronic
localization function: chemically intuitive distribution of electrostatic moments. J Comput
Chem 29:1440–1449
49. Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev B 136:B864
50. Johnson ER, Keinan S, Mori-Sanchez P, Contreras-García J, Cohen AJ, Yang W (2010)
Revealing noncovalent interactions. J Am Chem Soc 132:6498–6506
51. Contreras-García J, Johnson E, Keinan S, Chaudret R, Piquemal J-P, Beratan D, Yang W
(2011) NCIPLOT: a program for plotting non-covalent interaction regions. J Chem Theor
Comp 7:625–632
52. Contreras-García J, Johnson ER, Yang W (2011) Analysis of hydrogen-bond interaction
potentials from the electron density: integration of noncovalent interaction regions. J Phys
Chem A 115:12983–12990
53. Becke AD (1995) Modern electronic structure theory. World Scientific, Yarkony
54. Cohen AJ, Mori-Sánchez P, Yang W (2008) Insights into current limitations of density
functional theory. Science 321:792–794
55. Zupan A, Burke K, Ernzerhof M, Perdew JP (1997) Distributions and averages of electron
density parameters: explaining the effects of gradient corrections. J Chem Phys 106:10184–
10193
56. Becke AD (1993) Density-functional thermochemistry. III. The role of exact exchange.
J Chem Phys 98:5648–5652
57. Lee C, Yang W, Parr RG (1988) Development of the Colle-Salvetti correlation-energy
formula into a functional of the electron density. Phys Rev B 37:785
58. Arfken G (1985) Mathematical methods for physicists. Orlando Academic Press
59. Bader RFW, Essén H (1984) The characterization of atomic interactions. J Chem Phys
80:1943–1960
18 A Complete NCI Perspective: From New Bonds to Reactivity
525