NCI Literature

The method:

• The first paper:E. R. Johnson, S. Keinan, P. Mori-Sanchez, J. Contreras-Garcia, A. J. Cohen, and W. Yang, “Revealing Noncovalent Interactions”, J. Am. Chem. Soc. 132 , 6498 (2010) Link
• How does the reduced density work?: R. A. Boto, J. Contreras-Garcia, J. Tierny, J.-P. Piquemal, “Interpretation of the reduced density gradient”, Mol. Phys. doi:10.1080/00268976.2015.1123777
• Several examples in peptides:R. Chaudret, B. de Courcy, J. Contreras-Garcia, E. Gloaguen, A. Zehnacker-Rentien, M. Mons, J.-P. Piquemal,“Unraveling Non Covalent Interactions within Flexible Biomolecules: from electron density topology to gas phase spectroscopy” Phys. Chem. Chem. Phys., 16, 9876 (2014) Link
• Identifying the atoms involved in the interaction: R. A. Boto, D. Guenther, J. Contreras-Garcia, J.P. Piquemal, J. Tierny, “Characterizing Molecular Interactions in Chemical Systems”, IEEE Transactions on Visualization and Computer Graphics, 20, 2476 (2014) Link Watch it
• NCI bifurcation treesJ. Andres, S. Berski, J. Contreras-Garcia, P. Gonzalez-Navarrete “Following the molecular mechanism for the NH₃ + LiH → LiNH₂ + H₂ chemical reaction. A study based on the joint use of the quantum theory of atoms in molecules (QTAIM) and noncovalent interaction index (NCI)”, J. Phys. Chem., 118, 1663 (2014) Link

The programs:

• Molecular calculations: J. Contreras-Garcia, E. Johnson, S. Keinan, R. Chaudret, J-P Piquemal, D. Beratan, W. Yang, “NCIPLOT: a program for plotting non-covalent interaction regions”, J. Chem. Theor. Comp. 7, 625 (2011) [Top 10 most read JCTC articles 2011] Link
• Periodic calculations:A. Otero-de-la-Roza, J. Contreras-Garcia, E. R. Johnson, “Revealing non-covalent interactions in solids, NCI plots revisited” Phys. Chem. Chem. Phys. 14, 12165 (2012) Link
• X-Ray densities: G. Saleh, C. Gatti, L. Lo Presti, J. Contreras-Garcia, “Revealing non-covalent interactions in molecular crystals through their experimental electron densities” Chem. Eur. J. 18, 15523 (2012) Link

Energetics:

• Hydrogen bonds: J. Contreras-Garcia, E. R. Johnson, W. Yang, “Analysis of Hydrogen-Bond Interaction Potentials from the Electron Density: Integration of Noncovalent Interaction Regions”, J. Phys. Chem. A 115, 12983 (2011) Link
• van der Waals: M. Alonso, T. Woller, F. J. Martin-Martinez, J. Contreras-Garcia, P. Geerlings, F. De Proft, “Understanding the fundamental role of π-π, σ-σ and π-σ dispersion interactions in shaping carbon-based materials” Chem. Eur. J. 20, 4845 (2014) Link Cover+Profile

NCI vs AIM:

• J. R. Lane, J. Contreras-Garcia*, J.-P. Piquemal, B. J. Miller, and H. G. Kjaergaard “Are Bond Critical Points Really Critical for Hydrogen Bonding?” J. Chem. Theory Comp. 9, 3263 (2013) [Most read in JCTC] Link Blogged Blogged

Reactivity:

• Following reactivity with ELF and NCI: N. Gillet, R. Chaudret, J. Contreras-Garcia, W. Yang, B. Silvi, J.-P.Piquemal, “Coupling quantum interpretative techniques: another look at chemical mechanisms in organic reactions” J. Chem. Theor. Comp. 8, 3993 (2012) Link
• How can NCI help to elucidate transition states preference?: A. Armstrong, R. A. Boto, P. Dingwall, J. Contreras-Garcia, M. J. Harvey, N. Mason, H. S. Rzepa, “The Houk-List Transition states for organocatalytic mechanism revisited”, Chem. Science, 5, 2057 (2014) Link

Solids:

• Surface adsorption and packing: R. A. Boto, J. Contreras-Garcia, M. Calatayud, “The role of dispersion forces in metal-supported self-assembled monolayers” Comp. Theo. Chem., 1053, 322 (2015) Link
• Solid vs molecular structure: V. Riffet, J. Contreras-Garcia, J. Carrasco, M. Calatayud “Alkali Ion Incorporation into V₂O₅: A Non-Covalent Interactions Analysis” J. Phys. Chem. (accepted)

A summary:

• C. Narth, Z. Maroun, R. A. Boto, R. Chaudret, M-L Bonet, J-P Piquemal, J. Contreras-Garcia* “A complete NCI perspective: from new bonds to reactivity” in the book “Applications of Topological Methods in Molecular Chemistry” Springer (submitted)