T. H. Dunning, Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen, The Journal of Chemical Physics, vol.17, issue.2, p.1007, 1989.
DOI : 10.1063/1.452534

F. Jensen, Introduction to Computationel Chemistry, 1999.

C. C. Roothaan, New Developments in Molecular Orbital Theory, Reviews of Modern Physics, vol.46, issue.2, p.69, 1951.
DOI : 10.1039/tf9373301479

C. Moller and M. S. Plesset, Note on an Approximation Treatment for Many-Electron Systems, Physical Review, vol.27, issue.7, p.618, 1934.
DOI : 10.1017/S0305004100010343

E. Schrödinger, Annalen der Physik, VierteFolge, p.437, 1926.

F. Coester and H. , Short-range correlations in nuclear wave functions, Nuclear Physics, vol.17, p.477, 1960.
DOI : 10.1016/0029-5582(60)90140-1

K. Raghavachari, G. W. Trucks, and J. A. Pople, A fifth-order perturbation comparison of electron correlation theories, Chemical Physics Letters, vol.157, issue.6, p.479, 1989.
DOI : 10.1016/S0009-2614(89)87395-6

W. Kutzelnigg and W. Klopper, Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. I. General theory, The Journal of Chemical Physics, vol.94, issue.3, p.1985, 1991.
DOI : 10.1063/1.446736

W. Kohn and L. J. Sham, Self-Consistent Equations Including Exchange and Correlation Effects, Physical Review, vol.119, issue.4A, p.1133, 1965.
DOI : 10.1103/PhysRev.119.1153

P. Dirac and A. M. Proc, Note on Exchange Phenomena in the Thomas Atom, Mathematical Proceedings of the Cambridge Philosophical Society, vol.26, issue.03, p.376, 1930.
DOI : 10.1017/S0305004100016108

S. J. Vosko, L. Wilk, and M. Nussair, Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis, Canadian Journal of Physics, vol.58, issue.8, p.1200, 1980.
DOI : 10.1139/p80-159

D. M. Ceperley and B. J. Alder, Ground State of the Electron Gas by a Stochastic Method, Physical Review Letters, vol.34, issue.7, p.566, 1980.
DOI : 10.1039/tf9383400678

J. P. Perdrew, K. Burke, and M. Ernzerhof, Generalized Gradient Approximation Made Simple, Physical Review Letters, vol.80, issue.18, pp.3865-61, 1996.
DOI : 10.1063/1.446965

J. P. Perdrew, J. A. Chevary, and S. H. Vosko, Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation, Physical Review B, vol.48, issue.7, p.4978, 1992.
DOI : 10.1103/PhysRevB.48.4978.2

E. H. Leib and S. Oxford, Improved lower bound on the indirect Coulomb energy, International Journal of Quantum Chemistry, vol.2, issue.3, p.427, 1981.
DOI : 10.1002/sapm197757293

J. P. Perdrew, J. Tao, and V. N. Staroverov, Meta-generalized gradient approximation: Explanation of a realistic nonempirical density functional, The Journal of Chemical Physics, vol.36, issue.15, p.6898, 2004.
DOI : 10.1103/PhysRevLett.91.126402

A. D. Becke, A new mixing of Hartree???Fock and local density???functional theories, The Journal of Chemical Physics, vol.23, issue.2, p.1372, 1993.
DOI : 10.1103/PhysRevA.38.3098

C. Adamo and V. Barone, Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models, The Journal of Chemical Physics, vol.244, issue.2, p.664, 1998.
DOI : 10.1021/ja00102a034

Y. Zhao, N. E. Schultz, and D. Truhlar, Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions, Journal of Chemical Theory and Computation, vol.2, issue.2, p.364, 2005.
DOI : 10.1021/ct0502763

S. Grimme, Accurate description of van der Waals complexes by density functional theory including empirical corrections, Journal of Computational Chemistry, vol.101, issue.12, pp.1463-1473, 2004.
DOI : 10.1021/jp001766o

J. Grimme, A. S. Ehrlich, and H. Krieg, parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu, The Journal of Chemical Physics, vol.16, issue.15, pp.154104-154105, 2010.
DOI : 10.1039/b803508c

W. N. Lipscomb and N. Strater, Recent Advances in Zinc Enzymology, Chemical Reviews, vol.96, issue.7, pp.2375-2433, 1996.
DOI : 10.1021/cr950042j

M. Maiti, D. Sadhukhan, S. Thakurta, S. Roy, G. Pilet et al., Series of Dicyanamide-Interlaced Assembly of Zinc-Schiff-Base Complexes: Crystal Structure and Photophysical and Thermal Studies, Inorganic Chemistry, vol.51, issue.22, pp.12176-12187, 2012.
DOI : 10.1021/ic3012958

D. W. Appleton and B. Sarkar, Studies of Zn(II) and Co(II) complexes of imidazole and N-methylimidazole with regard to the activity related ionization in carbonic anhydrase, Bioinorganic Chemistry, vol.7, issue.3, pp.211-224, 1977.
DOI : 10.1016/S0006-3061(00)80095-2

G. Parkin, Synthetic Analogues Relevant to the Structure and Function of Zinc Enzymes, Chemical Reviews, vol.104, issue.2, pp.699-767, 2004.
DOI : 10.1021/cr0206263

A. Do??ga, A. Farmas, and K. Baranowska, Novel zinc complexes with acetyloacetonate, imidazole and thiolate ligands: Crystal structure of a zinc complex of relevance to farnesyl transferase, Inorganic Chemistry Communications, vol.12, issue.9, pp.823-827, 2009.
DOI : 10.1016/j.inoche.2009.06.025

R. J. Sundberg and B. B. Martin, Interactions of histidine and other imidazole derivatives with transition metal ions in chemical and biological systems, Chemical Reviews, vol.74, issue.4, pp.471-517, 1974.
DOI : 10.1021/cr60290a003

B. Wang, A. P. Cote, H. Furukawa, and M. O. Keeffe, Colossal cages in zeolitic imidazolate frameworks as selective carbon dioxide reservoirs, Nature, vol.42, issue.7192, pp.207-211, 2008.
DOI : 10.1002/aic.690421120

K. S. Park, Z. Ni, A. P. Cote, J. Y. Choi, R. Huang et al., Exceptional chemical and thermal stability of zeolitic imidazolate frameworks, Proceedings of the National Academy of Sciences, vol.74, issue.6974, pp.10186-10191, 2006.
DOI : 10.1021/cr60290a003
URL : http://www.ncbi.nlm.nih.gov/pmc/articles/PMC1502432

R. B. Rankin, J. Liu, and A. D. Kulkarni, Adsorption and Diffusion of Light Gases in ZIF-68 and ZIF-70: A Simulation Study, The Journal of Physical Chemistry C, vol.113, issue.39, pp.16906-16914, 2009.
DOI : 10.1021/jp903735m

B. Liu and B. Smit, by ZIFs, The Journal of Physical Chemistry C, vol.114, issue.18, pp.8515-8522, 2010.
DOI : 10.1021/jp101531m

A. Sirjoosingh, S. Alavi, and T. K. Woo, Grand-Canonical Monte Carlo and Molecular-Dynamics Simulations of Carbon-Dioxide and Carbon-Monoxide Adsorption in Zeolitic Imidazolate Framework Materials, The Journal of Physical Chemistry C, vol.114, issue.5, pp.2171-2178, 2010.
DOI : 10.1021/jp908058n

J. Liu, S. Keskin, D. S. Sholl, and K. K. Jhonson, Mixtures in ZIFs, The Journal of Physical Chemistry C, vol.115, issue.25, pp.12560-12566, 2011.
DOI : 10.1021/jp203053h

B. Zheng, M. Sant, P. Demontis, and G. B. Suffritti, Force Field for Molecular Dynamics Computations in Flexible ZIF-8 Framework, The Journal of Physical Chemistry C, vol.116, issue.1, pp.933-938, 2012.
DOI : 10.1021/jp209463a

M. Prakash, N. Sakhavand, and R. Shahsavari, Gas Adsorption in Zeolitic Imidazolate Framework-95 and -100: Ab Initio Based Grand Canonical Monte Carlo Simulations, The Journal of Physical Chemistry C, vol.117, issue.46, pp.24407-24416, 2013.
DOI : 10.1021/jp408075y

L. Zhang, G. Wu, and J. Jiang, in Zeolitic Imidazolate Framework-8: Effect of Structural Flexibility, The Journal of Physical Chemistry C, vol.118, issue.17, pp.8788-8794, 2014.
DOI : 10.1021/jp500796e

C. W. Bauschlicher and H. J. Partridge, A comparison of ZnO and ZnO???, The Journal of Chemical Physics, vol.109, issue.19, pp.8430-8434, 1998.
DOI : 10.1063/1.447215

J. P. Perdew, M. Ernzerhof, and K. Burke, Rationale for mixing exact exchange with density functional approximations, The Journal of Chemical Physics, vol.47, issue.22, p.9982, 1996.
DOI : 10.1002/qua.560560422

C. Adamo, V. Barone, and V. , Toward reliable density functional methods without adjustable parameters: The PBE0 model, The Journal of Chemical Physics, vol.30, issue.13, p.6158, 1999.
DOI : 10.1021/j100180a030

Y. Zhao and D. G. Truhlar, How well can new-generation density functional methods describe stacking interactions in biological systems?, Physical Chemistry Chemical Physics, vol.82, issue.14, pp.2701-2705, 2005.
DOI : 10.1007/s002140050269

R. Peverati and D. G. Truhlar, Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation, The Journal of Physical Chemistry Letters, vol.2, issue.21, pp.2810-2817, 2011.
DOI : 10.1021/jz201170d

J. E. Yazal and Y. P. Pang, Ab Initio Calculations of Proton Dissociation Energies of Zinc Ligands:?? Hypothesis of Imidazolate as Zinc Ligand in Proteins, The Journal of Physical Chemistry B, vol.103, issue.41, pp.8773-8779, 1999.
DOI : 10.1021/jp991787m

J. E. Yazal, R. R. Roe, and Y. Pang, Zinc's Affect on Proton Transfer between Imidazole and Acetate Predicted by ab Initio Calculations, The Journal of Physical Chemistry B, vol.104, issue.28, pp.6662-6667, 2000.
DOI : 10.1021/jp994283x

K. D. Vogiatzis, W. Klopper, and G. E. Froudakis, and N-Containing Organic Heterocycles, ChemPhysChem, vol.124, issue.2, pp.374-383, 2009.
DOI : 10.1002/cphc.200800583

W. Y. Jiang, N. J. De-yonker, and J. J. Determan, Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes, The Journal of Physical Chemistry A, vol.116, issue.2, pp.870-885, 2012.
DOI : 10.1021/jp205710e

M. Prakash, K. Mathivon, D. M. Benoit, G. Chambaud, and M. Hochlaf, Carbon dioxide interaction with isolated imidazole or attached on gold clusters and surface: competition between ?? H-bond and ?? stacking interaction, Phys. Chem. Chem. Phys., vol.109, issue.24, pp.12503-12509, 2014.
DOI : 10.1021/ja00237a017
URL : https://hal.archives-ouvertes.fr/hal-01078430

C. Møller and M. S. Plesset, Note on an Approximation Treatment for Many-Electron Systems, Physical Review, vol.27, issue.7, pp.618-622, 1934.
DOI : 10.1017/S0305004100010343

L. A. Curtiss, P. C. Redfern, K. Raghavachari, V. Rassolov, and J. A. Pople, Gaussian-3 theory using reduced Mo/ller-Plesset order, The Journal of Chemical Physics, vol.110, issue.10, pp.4703-4709, 1999.
DOI : 10.1063/1.453520

S. Grimme, Semiempirical GGA-type density functional constructed with a long-range dispersion correction, Journal of Computational Chemistry, vol.10, issue.15, pp.1787-1799, 2006.
DOI : 10.1007/s002140050244

S. Grimme, Semiempirical hybrid density functional with perturbative second-order correlation, The Journal of Chemical Physics, vol.122, issue.3, p.34108, 2006.
DOI : 10.1016/j.cplett.2004.05.063

S. Dalbouha, M. Prakash, V. Timón, N. Komiha, M. Hochlaf et al., Explicitly correlated interaction potential energy profile of imidazole??+??CO2 complex, Theoretical Chemistry Accounts, vol.139, issue.5, p.63, 2015.
DOI : 10.1063/1.4826449

M. Prakash, K. Gopalsamy, V. Subramanian, M. Prakash, K. Gopalsamy et al., = 1 ??? 10)) Clusters, The Journal of Physical Chemistry A, vol.113, issue.50, pp.13845-13852, 2009.
DOI : 10.1021/jp906770x

W. Wang, T. Sun, Y. Zhang, and Y. B. Wang, Benchmark calculations of the adsorption of aromatic molecules on graphene, Journal of Computational Chemistry, vol.133, issue.23, pp.1763-1771, 2015.
DOI : 10.1021/ja105975a

S. F. Boys and F. Bernardi, The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors, Molecular Physics, vol.2, issue.4, pp.553-566, 1970.
DOI : 10.1002/qua.560020714

M. W. Schmidt, E. A. Hull, T. L. Windus, R. G. Parr, W. Yang et al., Density-Functional Theory of Atoms , Molecules, J. Phys. Chem. A Faraday Discuss, vol.11995, issue.174, pp.10408-10427, 1989.

Y. Lin and C. Lim, Factors Governing the Protonation State of Zn-Bound Histidine in Proteins:?? A DFT/CDM Study, Journal of the American Chemical Society, vol.126, issue.8, pp.2602-2612, 2004.
DOI : 10.1021/ja038827r

D. N. Silverman, R. Mckenna, and R. , Solvent-Mediated Proton Transfer in Catalysis by Carbonic Anhydrase, Accounts of Chemical Research, vol.40, issue.8, pp.669-675, 2007.
DOI : 10.1021/ar7000588

W. H. James, I. , E. G. Buchanan, C. W. Müller, J. C. Dean et al., Evolution of Amide Stacking in Larger ??-Peptides: Triamide H-Bonded Cycles, The Journal of Physical Chemistry A, vol.115, issue.47, pp.13783-13793, 2011.
DOI : 10.1021/jp205527e

J. D. Figueroa, T. Fout, S. Plasynski, H. Mcilvried, and R. D. Srivastava, Advances in CO2 capture technology???The U.S. Department of Energy's Carbon Sequestration Program, International Journal of Greenhouse Gas Control, vol.2, issue.1, pp.9-20, 2008.
DOI : 10.1016/S1750-5836(07)00094-1

Y. E. Bae and R. Q. Snurr, Development and Evaluation of Porous Materials for Carbon Dioxide Separation and Capture, Angewandte Chemie International Edition, vol.110, issue.49, pp.11586-11596, 2011.
DOI : 10.1021/jp060433+

B. Wang, A. P. Cote, H. Furukawa, and O. M. Yaghi, Colossal cages in zeolitic imidazolate frameworks as selective carbon dioxide reservoirs, Nature, vol.42, issue.7192, pp.207-211, 2008.
DOI : 10.1002/aic.690421120

R. B. Rankin, J. Liu, A. D. Kulkarni, and J. K. Johnson, Adsorption and Diffusion of Light Gases in ZIF-68 and ZIF-70: A Simulation Study, The Journal of Physical Chemistry C, vol.113, issue.39, pp.16906-16914, 2009.
DOI : 10.1021/jp903735m

R. Babarao, R. Custelcean, and B. P. Hay, Capture, Crystal Growth & Design, vol.12, issue.11, pp.5349-5356, 2012.
DOI : 10.1021/cg3009688

). L. Zhang, H. Li, Y. Wang, and X. Hu, -Dimethylformamide-Based Ionic Liquid:?? Density-Functional Study, The Journal of Physical Chemistry B, vol.111, issue.37, pp.11016-11020, 2007.
DOI : 10.1021/jp0749064
URL : https://hal.archives-ouvertes.fr/in2p3-00200076

T. P. Wu, W. F. Senftle, and . Schneider, First-principles-guided design of ionic liquids for CO2 capture, Physical Chemistry Chemical Physics, vol.133, issue.38, pp.13163-13170, 2012.
DOI : 10.1021/ja204808h

). A. Sirjoosingh, S. Alavi, and T. K. Woo, Grand-Canonical Monte Carlo and Molecular-Dynamics Simulations of Carbon-Dioxide and Carbon-Monoxide Adsorption in Zeolitic Imidazolate Framework Materials, The Journal of Physical Chemistry C, vol.114, issue.5, pp.2171-2178, 2010.
DOI : 10.1021/jp908058n

B. Liu and . Smit, by ZIFs, The Journal of Physical Chemistry C, vol.114, issue.18, pp.8515-8522, 2010.
DOI : 10.1021/jp101531m

M. Zheng, P. Sant, G. B. Demontis, M. Suffritti, N. Prakash et al., Force Field for Molecular Dynamics Computations in Flexible ZIF-8 Framework, The Journal of Physical Chemistry C, vol.116, issue.1, pp.933-938, 2012.
DOI : 10.1021/jp209463a

M. A. Hussain and Y. Soujanya, Adsorption, The Journal of Physical Chemistry C, vol.119, issue.41, pp.23607-23618, 2015.
DOI : 10.1021/acs.jpcc.5b08043

K. D. Vogiatzis, A. Mavrandonakis, W. Klopper, and G. E. Froudakis, and N-Containing Organic Heterocycles, ChemPhysChem, vol.124, issue.2, pp.374-383, 2009.
DOI : 10.1002/cphc.200800583

H. C. Kolb and M. G. Finn, Click Chemistry: Diverse Chemical Function from a Few Good Reactions, Angewandte Chemie International Edition, vol.36, issue.6, pp.2004-2021, 2001.
DOI : 10.1016/B978-008096518-5.00095-2

K. R. Joralemon, C. J. O-'reilly, and . Hawker, Shell Click-Crosslinked (SCC) Nanoparticles:?? A New Methodology for Synthesis and Orthogonal Functionalization, Journal of the American Chemical Society, vol.127, issue.48, pp.16892-16899, 2005.
DOI : 10.1021/ja053919x

H. Li, Q. Zheng, and C. Han, Click synthesis of podand triazole-linked gold nanoparticles as highly selective and sensitive colorimetric probes for lead(ii) ions, The Analyst, vol.60, issue.6, pp.1360-1364, 2010.
DOI : 10.1080/00028899908984463

). P. Li, X. J. Wang, J. Liu, J. S. Lim, R. Zou et al., Conversion, Journal of the American Chemical Society, vol.138, issue.7, pp.2142-2145, 2013.
DOI : 10.1021/jacs.5b13335
URL : https://hal.archives-ouvertes.fr/inria-00105611

L. A. Aromí, O. Barrios, P. Roubeau, and . Gamez, Triazoles and tetrazoles: Prime ligands to generate remarkable coordination materials, Coordination Chemistry Reviews, vol.255, issue.5-6, pp.485-546, 2011.
DOI : 10.1016/j.ccr.2010.10.038

H. M. Lee, I. S. Youn, M. Saleh, J. W. Lee, and K. S. Kim, with various functional molecules, Phys. Chem. Chem. Phys., vol.119, issue.16, pp.10925-10933, 2015.
DOI : 10.1021/jp509188h

V. Timon, M. L. Senent, M. Hochlaf, S. Dalbouha, M. Prakash et al., Structural single and multiple molecular adsorption of CO2 and H2O in zeolitic imidazolate framework (ZIF) crystals, Microporous and Mesoporous Materials, vol.218, pp.33-41, 2015.
DOI : 10.1016/j.micromeso.2015.06.035

F. Weigend, A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency, Physical Chemistry Chemical Physics, vol.4, issue.18, pp.4285-4291, 2002.
DOI : 10.1039/b204199p

C. Hättig, Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core???valence and quintuple-?? basis sets for H to Ar and QZVPP basis sets for Li to Kr, Phys. Chem. Chem. Phys., vol.98, issue.1, pp.59-66, 2005.
DOI : 10.1063/1.464303

W. Klopper, Highly accurate coupled-cluster singlet and triplet pair energies from explicitly correlated calculations in comparison with extrapolation techniques, Molecular Physics, vol.92, issue.6, pp.481-507, 2001.
DOI : 10.1007/s002140050250

K. Schofield, M. R. Grimmet, and B. R. Keene, Hetero-Atomic Nitrogen Compounds:The Azoles, p.437, 1976.
DOI : 10.1007/978-1-4899-5892-1

M. Isloor, B. Kalluraya, and P. Shetty, Regioselective reaction: Synthesis, characterization and pharmacological studies of some new Mannich bases derived from 1,2,4-triazoles, European Journal of Medicinal Chemistry, vol.44, issue.9, pp.3784-3787, 2009.
DOI : 10.1016/j.ejmech.2009.04.038

T. C. Johnson, T. P. Martin, and M. A. Mann, Penoxsulam???Structure???activity relationships of triazolopyrimidine sulfonamides, Bioorganic & Medicinal Chemistry, vol.17, issue.12, pp.4230-4240, 2009.
DOI : 10.1016/j.bmc.2009.02.010

A. J. Link and D. A. , via Copper(I)-Catalyzed [3+2] Cycloaddition, Journal of the American Chemical Society, vol.125, issue.37, pp.11164-11165, 2003.
DOI : 10.1021/ja036765z

. Horne, C. D. Stout, and M. R. Ghadiri, A Heterocyclic Peptide Nanotube, Journal of the American Chemical Society, vol.125, issue.31, pp.9372-9376, 2003.
DOI : 10.1021/ja034358h

W. S. Horne, M. K. Yadav, and C. D. Stout, Heterocyclic Peptide Backbone Modifications in an ??-Helical Coiled Coil, Journal of the American Chemical Society, vol.126, issue.47, pp.15366-15367, 2004.
DOI : 10.1021/ja0450408
URL : http://www.ncbi.nlm.nih.gov/pmc/articles/PMC1868409

F. Lique, J. Klos, and M. Hochlaf, Benchmarks for the generation of interaction potentials for scattering calculations: applications to rotationally inelastic collisions of C4 (X3?????g) with He, Physical Chemistry Chemical Physics, vol.7, issue.48, pp.15672-15675, 2010.
DOI : 10.1039/c004945j

R. Mathivon, M. Linguerri, and . Hochlaf, Systematic theoretical studies of the interaction of 1,4-diazabicyclo [2.2.2]octane (DABCO) with rare gases, The Journal of Chemical Physics, vol.139, issue.16, p.164306, 2013.
DOI : 10.1016/0009-2614(87)80085-4
URL : https://hal.archives-ouvertes.fr/hal-01078658

Y. Yan, M. Suyetin, E. Bichoutskaia, A. J. Blake, D. R. Allan et al., Modulating the packing of [Cu24(isophthalate)24] cuboctahedra in a triazole-containing metal???organic polyhedral framework, Chemical Science, vol.1, issue.4, pp.1731-1736, 2013.
DOI : 10.1021/jz100558r

F. Billes, H. Endrédi, and G. Keresztury, Vibrational spectroscopy of triazoles and tetrazole, Journal of Molecular Structure: THEOCHEM, vol.530, issue.1-2, pp.183-200, 2000.
DOI : 10.1016/S0166-1280(00)00340-7