84. Tiana D, Francisco E, Blanco MA, Macchi P, Sironi A, Pendás AM (2010) Bonding in
classical and non-classical transition metal carbonyls: the interacting quantum atoms
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85. Bartashevich EV, Pendás AM, Tsirelson VG (2014) An anatomy of intramolecular atomic
interactions in halogen-substituted trinitromethanes. Phys Chem Chem Phys 16:16780–
16789
86. Popov AA, Avdoshenko SM, Pendás AM, Dunsch L (2012) Bonding between strongly
repulsive metal atoms: an oxymoron made real in a confined space of endohedral
metallofullerenes. Chem Commun 48:8031–8050
87. Ferro-Costas D, Pendás AM, González Mosquera RA (2014) Beyond the molecular orbital
conception of electronically excited states through the quantum theory of atoms in molecules.
Phys Chem Chem Phys 16:9249–9258
88. Matta CF (2010) How dependent are molecular and atomic properties on the electronic
structure method? comparison of Hartree-Fock, DFT, and MP2 on a biologically relevant set
of molecules. J Comput Chem 31:1297–1311
89. Matta CF, Arabi AA, Keith TA (2007) Atomic partitioning of the dissociation energy of the
PO(H) bond in hydrogen phosphate anion (HPO42-): disentangling the effect of Mg2+.
J Phys Chem A 111:8864–8872
90. Riley KE, Murray JS, Fanfrlík J, Rezáč J, Solá RJ, Concha MC, Ramos FM, Politzer P
(2013) Halogen bond tunability II: the varying roles of electrostatic and dispersion
contributions to attraction in halogen bonds. J Mol Model 19:4651–4659
91. Grimme S (2006) Semiempirical GGA-type density functional constructed with a long-range
dispersion correction. J Comput Chem 27:1787–1799
92. Cooper VR (2010) Van der Waals density functional: an appropriate exchange functional.
Phys Rev B 81:161104
93. Foroutan-Nejad C, Shahbazian S, Marek R (2014) Toward a consistent interpretation of the
QTAIM: tortuous link between chemical bonds, interactions and bond/line paths. Chem Eur J
20:10140–10152
94. Koch U, Popelier PLA (1995) Characterization of C–H–O hydrogen bonds on the basis of
the charge density. J Phys Chem 99:9747–9754
95. Popelier P, Logothetis G (1998) Characterization of an agostic bond on the basis of the
electron density. J Organomet Chem 555:101–111
96. Tognetti V, Joubert L, Raucoules R, De Bruin T, Adamo C (2012) Characterizing agosticity
using the quantum theory of atoms in molecules: bond critical points and their local
properties. J Phys Chem A 116:5472–5479
97. Sahi A, Arunan E (2014) Hydrogen bonding, halogen bonding and lithium bonding: an
atoms in molecules and natural bond orbital perspective towards conservation of total bond
order, inter- and intra-molecular bonding. Phys Chem Chem Phys 26:22935–22952
98. Tognetti V, Joubert L, Cortona P, Adamo A (2009) Towards a combined DFT/QTAIM
description of agostic bonds: the critical case of a Nb(III) complex. J Phys Chem A
113:12322–12327
99. Tognetti V, Joubert L, Adamo C (2010) Making density functional theory and the quantum
theory of atoms in molecules converse: a local approach. J Chem Phys 132:211101
100. Bonnet ML, Tognetti V (2011) The influence of density functional approximations on the
description of LiH + NH3 → LiNH2 + H2 reaction. Chem Phys Lett 511:427–433
101. Kozuch S, Martin JML (2013) Halogen bonds: benchmarks and theoretical analysis. J Chem
Theor Comput 9:1918–1931
102. Chai JD, Head-Gordon M (2008) Long-range corrected hybrid density functionals with
damped atom-atom dispersion corrections. Phys Chem Chem Phys 10:6615–6620
103. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G,
Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP,
Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R,
Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA,
Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN,
458
V. Tognetti and L. Joubert
classical and non-classical transition metal carbonyls: the interacting quantum atoms
perspective. J Chem Theory Comput 6:1064–1074
85. Bartashevich EV, Pendás AM, Tsirelson VG (2014) An anatomy of intramolecular atomic
interactions in halogen-substituted trinitromethanes. Phys Chem Chem Phys 16:16780–
16789
86. Popov AA, Avdoshenko SM, Pendás AM, Dunsch L (2012) Bonding between strongly
repulsive metal atoms: an oxymoron made real in a confined space of endohedral
metallofullerenes. Chem Commun 48:8031–8050
87. Ferro-Costas D, Pendás AM, González Mosquera RA (2014) Beyond the molecular orbital
conception of electronically excited states through the quantum theory of atoms in molecules.
Phys Chem Chem Phys 16:9249–9258
88. Matta CF (2010) How dependent are molecular and atomic properties on the electronic
structure method? comparison of Hartree-Fock, DFT, and MP2 on a biologically relevant set
of molecules. J Comput Chem 31:1297–1311
89. Matta CF, Arabi AA, Keith TA (2007) Atomic partitioning of the dissociation energy of the
PO(H) bond in hydrogen phosphate anion (HPO42-): disentangling the effect of Mg2+.
J Phys Chem A 111:8864–8872
90. Riley KE, Murray JS, Fanfrlík J, Rezáč J, Solá RJ, Concha MC, Ramos FM, Politzer P
(2013) Halogen bond tunability II: the varying roles of electrostatic and dispersion
contributions to attraction in halogen bonds. J Mol Model 19:4651–4659
91. Grimme S (2006) Semiempirical GGA-type density functional constructed with a long-range
dispersion correction. J Comput Chem 27:1787–1799
92. Cooper VR (2010) Van der Waals density functional: an appropriate exchange functional.
Phys Rev B 81:161104
93. Foroutan-Nejad C, Shahbazian S, Marek R (2014) Toward a consistent interpretation of the
QTAIM: tortuous link between chemical bonds, interactions and bond/line paths. Chem Eur J
20:10140–10152
94. Koch U, Popelier PLA (1995) Characterization of C–H–O hydrogen bonds on the basis of
the charge density. J Phys Chem 99:9747–9754
95. Popelier P, Logothetis G (1998) Characterization of an agostic bond on the basis of the
electron density. J Organomet Chem 555:101–111
96. Tognetti V, Joubert L, Raucoules R, De Bruin T, Adamo C (2012) Characterizing agosticity
using the quantum theory of atoms in molecules: bond critical points and their local
properties. J Phys Chem A 116:5472–5479
97. Sahi A, Arunan E (2014) Hydrogen bonding, halogen bonding and lithium bonding: an
atoms in molecules and natural bond orbital perspective towards conservation of total bond
order, inter- and intra-molecular bonding. Phys Chem Chem Phys 26:22935–22952
98. Tognetti V, Joubert L, Cortona P, Adamo A (2009) Towards a combined DFT/QTAIM
description of agostic bonds: the critical case of a Nb(III) complex. J Phys Chem A
113:12322–12327
99. Tognetti V, Joubert L, Adamo C (2010) Making density functional theory and the quantum
theory of atoms in molecules converse: a local approach. J Chem Phys 132:211101
100. Bonnet ML, Tognetti V (2011) The influence of density functional approximations on the
description of LiH + NH3 → LiNH2 + H2 reaction. Chem Phys Lett 511:427–433
101. Kozuch S, Martin JML (2013) Halogen bonds: benchmarks and theoretical analysis. J Chem
Theor Comput 9:1918–1931
102. Chai JD, Head-Gordon M (2008) Long-range corrected hybrid density functionals with
damped atom-atom dispersion corrections. Phys Chem Chem Phys 10:6615–6620
103. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G,
Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP,
Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R,
Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA,
Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN,
458
V. Tognetti and L. Joubert