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Planar Hypercoordinate Carbon Atoms

Planar Hypercoordinate Carbon Atoms

A Wankel Motor

A Wankel Motor

Noble Gas Compounds

Noble Gas Compounds





The Induced Magnetic Field

The Induced Magnetic Field



251. M. Orozco-Ic, L. Soriano-Agueda, D. Sundholm, E. Matito, G. Merino "Core-electron contributions to the magnetic response of molecules with heavy elements and their significance in aromaticity assessments" Chem. Sci., 2024, Advance Article.

250. X.-b. Liu, W. Tiznado, L.-J. Cui, J. Barroso, L. Leyva-Parra, L.-h. Miao, H.-y. Zhang, S. Pan, G. Merino, Z.-h. Cui "Exploring the use of “honorary transition metals” to push the boundaries of planar hypercoordinate alkaline-earth metals" J. Am. Chem. Soc. 2024, 24, 16689–16697.


249. C. López-Castro, F. Ortiz-Chi, G. Merino "An efficient growth pattern algorithm (GrowPAL) for cluster structure prediction", J. Chem. Theory Comput. 2024, 20, 4939–4948.

248. F. Murillo, X. Zarate, M. A. Fernández-Herrera, G. Merino "Reversible capture mechanism of CO2 as a Zn(II)-methylcarbonate" ChemPhysChem 2024, e202400324.

247. G. Hernández-Juárez, J. Barroso, A. Vásquez-Espinal, F. Ortíz-Chi, W. Tiznado, F. Murillo, G. Merino. "Breaking the plane: B5H5 is a three-dimensional structurePhys. Chem. Chem. Phys. 2024, 26, 8089-8093.

246. I. López-Márquez, H. López-Ruiz, G. Merino, R. A. Vázquez-García, A. Corona-Díaz, S. Pérez-Estrada, S. Rojas-Lima "5-Aryl substituted 2-(2-methoxyphenyl)benzoxazoles with large Stokes shifts: Synthesis, crystal structures and optical PropertiesChemPhotoChem 2024, e202300243.

245. M. Orozco-Ic, L. Soriano-Agueda, S. Escayola, D. Sundholm, G. Merino, E. Matito "Understanding aromaticity in [5]helicene-bridged cyclophanes: A comprehensive study" J. Org. Chem. 202489, 4, 2459–2466

244. D. Inostroza, L. Leyva-Parra, R. Pino-Rios, J. Solar-Encinas, A. Vásquez-Espinal, S. Pan, G. Merino, O. Yañez, W. Tiznado "Li6E5Li6: Tetrel sandwich complexes with 10-π-electrons" Angew. Chem. Int. Ed. 2024, e202317848.


243. M. Solà, I. Fernández, G. Merino "Emerging Frontiers in Aromaticity" Chem. Sci. 2023,14, 9628-9629

242.  L. E. Seijas, R. Almeida, L. Rincón, C. Zambrano, V. Rodríguez, G. Merino, F. Javier Torres "Revisiting the bonding of the pentagonal-pyramidal C6H62+ and C6(CH3)62+ dicationsPhys. Chem. Chem. Phys2023, 25, 32922-32930.

241. G. Hernández-Juárez, A. Vásquez-Espinal, F. Murillo, A. Quintal, F. Ortíz-Chi, X. Zarate, J. Barroso, G. Merino "Unveiling the electronic and structural consequences of removing two electrons from B12H122−" Dalton Trans2023, 52, 17398-17406.

240. M. A. Fernández-Herrera, J. Barroso-Flores, G. Merino "Seeking the most stable isomer of azahomocubanes" RSC Adv2023,13, 27672-27675.

239. A. Quintal, E. Dzib, F. Murillo, F. Ortíz-Chi, I. Fernández, G. Merino "SurfinPES: Performing automated analysis of activation strain, energy decomposition, and reaction force" Int. J. Quantum Chem2023, e27194.

238. E. Hernández-Morales, A. Colin-Molina, J. Arcudia, F. Hernández, M. Rodriguez, R. Toscano, R. Crespo-Otero, G.  Merino, B. Rodríguez-Molina "Indolocarbazole as a platform for concatenated crystalline rotors" Cryst. Growth Des2023, 23, 6785–6794.

237. C. Zhang, F. Ortíz-Chi, X. Xu, H. Xu, G. Merino, W. Zheng "Reconsidering the structures of C2Al4− and C2Al5−" Chem. Eur. J. 2023, e202301338.

236.  W. Meng-Hui, K. Amlan, M. Orozco-Ic, Y. Gai-ru, C. Chen, Y. Bing, G. Castillo-Toraya, W. Tiznado, A. Kanti Guha, S. Pan,  C. Zhong-Hua, G. Merino "Planar pentacoordinate s-block metals" Chem. Sci. 2023,14, 8785-8791.

235. X. Dong, W. Tiznado, Y. Liu, L. Leyva-Parra, X. Liu, S. Pan, G. Merino, Z. Cui. "B7Be6B7: A boron-beryllium sandwich complex" Angew. Chem. Int. Ed. 2023, e202304997.

234. J. Arcudia, F. Ortiz-Chi, A. Aspuru-Guzik, G. Merino. "Joining and arrangement of multilayers: A string representation for honeycomb layered materials" Matter 2023, 6, 1503-1513.

233.  G. Merino, M. Solà, I. Fernández, C. Foroutan-Nejad, P. Lazzeretti, G. Frenking, H. L. Anderson, D. Sundholm, F. P. Cossío, M. A. Petrukhina, J. Wu, J. I. Wu, A. Restrepo. "Aromaticity: Quo Vadis" Chem. Sci2023,14, 5569-5576.

232. B. Li-Xia, J. Barroso, M. Orozco-Ic, F. Ortiz-Chi, G. Jin-Chang, G. Merino "CAl11−: a molecular rotor with a quasi-planar tetracoordinate carbon"  Chem. Commun2023, 59, 4966-4969.

231. R. Pino Rios, A. Vásquez-Espinal, S. Pan, E. Cerpa, W. Tiznado, G. Merino "BH4Ng+ (Ar–Rn): Viable compounds with a B-Ng covalent bond" ChemPhysChem 2023, 24, e202200601.

230. A. Vargas-Caamal, E. Dzib, F. Ortiz-Chi, A. Restrepo, G. Merino "Acid dissociation in (HX)n(H2O)n clusters (X=F, Cl, Br, I; n=2, 3)" ChemPhysChem 2023, 24, e202200582.

229. A. Morin-Martinez, J. Arcudia, X. Zarate, M. E. Cifuentes-Quintal, G. Merino "The quest for a bidirectional auxetic, elastic, and enhanced fracture toughness material: Revisiting the mechanical properties of the BeH2 monolayers" J. Comput. Chem. 2023, 44 (3), 248.

228. M. Yañez, F. Ortiz-Chi, G. Merino, I. Alkorta "Dismantlement of ammonia upon interaction with Ben (n < 10) clustersJ. Comput. Chem. 2023, 44 (3), 159.


227. F. Murillo, A. Quintal, E. Dzib, X. Zárate, M. A. Fernández-Herrera, G. Merino "Revisiting the Formation Mechanism of Diarylamines via Smiles Rearrangement" J. Phys. Org. Chem. 2022, 35, e4427.

226. X. Dong, Y. Liu, X. Liu, S. Pan, Z. Cui, G. Merino "Be4B12+: A Covalently Bonded Archimedean Beryllo-Borospherene" Angew. Chem. Int. Ed. 2022, 134, e202208152.

225. J. Arcudia, B. Emrem, T. Heine, G. Merino "The structural and electronic richness of buckled honeycomb AsP bilayers" Nanoscale 2022, 14, 10136-10142.

224. C. Chen, W. Meng-hui, F. Lin-Yan, Z. Lian-Qing, G. Jin-Chang Guo, Z. Hua-Jin, C. Zhong-hua, P. Sudip, G. Merino "Bare and Ligand Protected Planar Hexacoordinate Silicon in SiSb3M3+ (M = Ca, Sr, Ba) clusters" Chem. Sci. 2022, 13, 8045-8051.

223. M. Orozco-Ic, N. D. Charistos, A. Muñoz-Castro, R. Islas, D. Sundholm, G. Merino "Core-electron contributions to the molecular magnetic response" Phys. Chem. Chem. Phys. 2022, 24, 12158-12166.

222. J. Barroso, S. Pan, G. Merino "Structural transformations in boron clusters induced by metal doping" Chem. Soc. Rev. 2022, 51, 1098-1123.

221. A. Colin-Molina, J. Arcudia, E. R. Lopez-Lopez, M. J. Jellen, M. C. Garcia-Gonzalez, G. Merino, B. Rodriguez-Molina "Multicomponent crystals with two fast reorienting constituents over perpendicular noncovalent axes" Cryst. Growth Des. 2022, 22, 673–680.

220. E. Dzib, G. Merino "The hindered rotor theory: A review" Wires Comput. Mol. Sci. 2022, 22 e1583.


219. G. Merino, M. A. Fernandez-Herrera, G. J. Soler-Illia, A. Zarbin, V. G. Zuin, E. Chamorro, L. G. de Oliveira, M. F. Mesko, C. Fraga, I. A. Ibarra, J. Dupont, A. F. Nogueira, C. F. Graeff, H. O. Pastore, E. N. da Silva Junior, O. Azzaroni "Introduction to celebrating Latin American talent in chemistry" RSC Adv. 2021,11, 40216-40219.

218. M. Orozco-Ic, G. Merino "The magnetic response of starphenesChemistry 20213, 1381-1391.

217. L. Leyva-Parra, L. Diego, D. Inostroza, O. Yañez, R. Pumachagua-Huertas, J. Barroso, A. Vasquez-Espinal, G. Merino, W. Tiznado "Planar hypercoordinate carbons in alkali metal decorated CE32- and CE22- dianions" Chem. Eur. J. 2021, 27, 16701-16706.

216. S. Kozuch, A. Karton, S. Jalife, G. Merino, "Fluxionality by quantum tunnelling: Nonclassical 21-homododecahedryl cation rearrangement re-revisited" Chem. Commun202157, 10735-10738.

215. J. C. Hilario-Martinez, A. Huerta, J. C. Amaro-Lopez, V. Alatriste, M. G. De los Santos, I. Martinez, S. Bernes, J. Sandoval-Ramirez, G. Merino, F. Luna, M. A. Fernandez-Herrera "Stereoselective synthesis of (26R)-26-hydroxydiosgenin and its effect in the regulation of rat ovarian function" Bioorg. Chem. 2021115, 105189.

214. S. Gomez, N. Rojas-Valencia, S. A. Gomez, C. Cappelli, G. Merino, A. Restrepo, "A molecular twist on hydrophobicityChem. Sci. 2021,12, 9233-9245.

213. M. Orozco-Ic, M. Dimitrova, J. Barroso, D. Sundholm, G. Merino "Magnetically induced ring-current strengths of planar and nonplanar molecules: New insights from the pseudo- modelJ. Phys. Chem. A 2021, 125, 5753–5764.

212. S. Pan, G. Merino, P. K. Chattaraj “Changing the perspective of the noble gas reactivity” Front. Chem2021, 9, 91.

211. A. Quintal, E. Dzib, F. Ortíz-Chi, P. Jaque, A. Restrepo, G. Merino "Automating the IRC-analysis within Eyringpy" Int. J. Quantum Chem2021, 121, e26684.

210. G. Castillo-Toraya, M. Orozco-Ic, E. Dzib, X. Zarate, F. Ortiz-Chi, Z.-H. Cui, J. Barroso, G. Merino "Planar tetracoordinate fluorine atoms" Chem. Sci2021, 12, 6699-6704.

209. M-H Wang, M. Orozco-Ic, L. Leyva-Parra, W. Tiznado, J. Barroso, Y-H. Ding, Z.-H. Cui, G. Merino "Planar tetracoordinate carbons in allene-type structures" J. Phys. Chem. A 202114, 3009–3014.


208. L. Leyva-Parra, L. D. Osvaldo Yañez, D. Inostroza, J. Barroso, A. Vasquez-Espinal, G. Merino, W. Tiznado "Planar hexacoordinate carbons: Half covalent, half ionicAngew. Chem. Int. Ed. 2021, 16, 8700-8704.

207. G. Merino, M. J. Rosales, A. Vela "Introduction to celebrating recent chemical science in MexicoRSC Adv2021,11, 891-892.

206. A. Navarro-Huerta, M. Jellen, J. Arcudia, S. Teat, R. A. Toscano, G. Merino, B. Rodríguez-Molina "Tailoring the cavities of hydrogen-bonded amphidynamic crystals using weak contacts: Towards faster molecular machinesChem. Sci. 2021, 12, 2181-2188.


205. A. Kaspi-Kaneti, J. Barroso, G. Merino, D. Avnir, I. Garzon, I. Tuvi-Arad "Head to tail distortion wave characterizes the enantiomerization of helicenesJ. Org. Chem. 2020, 23, 15415–15421.

204. M-h. Wang, X. Dong, Z. Cui, M. Orozco-Ic, Y. Ding, J. Barroso, Gabriel Merino "Planar pentacoordinate silicon and germanium atomsChem. Commun2020, 56, 13772-13775.

203. J. Arcudia, R. Kempt, M. E. Cifuentes-Quintal, T. Heine, G. Merino "Blue phosphorene bilayer is a two-dimensional metal: An unambiguous classification scheme for buckled hexagonal bilayers" Phys. Rev. Lett. 2020125, 196401.

202. J. C. Hilario-Martinez, F. Murillo, J. Garcia-Mendez, E. Dzib, J. Sandoval-Ramirez, M. A. Muñoz-Hernandez, S. Bernes, L. Kürti, F. Duarte, G. Merino, M. A. Fernandez-Herrera "Trans-hydroboration–oxidation products in Δ5-steroids via a hydroboration-retro-hydroboration mechanismChem. Sci202011, 12764-12768.

201. G. Hernandez-Juarez, E. Ravell, J. Arcudia, X. Zarate, Z.-H. Cui, G. Merino, J. Barroso "Structural effects of alkali-metals on the B12 skeletonPhys. Chem. Chem. Phys202022, 17344-17350.

200. S. Jalife, J. Arcudia, S. Pan, G. Merino "Noble gas endohedral fullerenesChem. Sci. 2020, 11, 6642-6652.

199. J.-C. Guo, L.-Y. Feng, J. Barroso, G. Merino, H.-J. Zhai "Planar or tetrahedral? A ternary 17-electron CBe5H4+ cluster with planar pentacoordinate carbon" Chem. Commun. 2020, 56, 8305-8308.


198. S. Hazel Martinez, M. A. Fernandez-Herrera, V. Uc-Cetina, G. Merino "Prediction of natural products classes using machine learning and 13C NMR spectroscopic data" J. Chem. Inf. Model. 2020, 60, 3376–3386.

197. R. Yu, J. Barroso, M. Wang, W. Liang, C. Chen, X. Zarate, M. Orozco-Ic, Z. Cui, G. Merino "Structure and bonding of molecular stirrers with formula B7M2- and B8M2 (M=Zn, Cd, Hg)Phys. Chem. Chem. Phys. 2020, 22,12312-12320.

196. A. Colin-Molina, D. Velazquez-Chavez, M. J. Jellen, L. A. Rodriguez-Cortes, M. E. Cifuentes-Quintal, G. Merino, B. Rodriguez-Molina "Dynamic characterization of crystalline fluorophores with conformationally flexible tetrahydrocarbazole frameworksCrystEngComm 2020, 22, 3789-3796.

195. M. Orozco-Ic, J. Barroso, R. Islas, G. Merino "Delocalization in substituted benzene dications: A magnetic point of view" ChemistryOpen 2020, 9, 657–661.

194. A. Colin-Molina, M. J. Jellen, J. Rodriguez-Hernandez, M. E. Cifuentes-Quintal, J. Barroso, R. A. Toscano, G. Merino, B. Rodriguez-Molina "Hydrogen bonded crystalline molecular machines with ultrafast rotation and displacive phase T

transitions" Chem. Eur. J. 2020, 26, 11727-11733.

193. O. Yañez, D. Inostroza, B. Usuga-Acevedo, A. Vasquez-Espinal, R. Pino-Rios, M. Tabilo-Sepulveda, J. Garza, J. Barroso, G. Merino, W.Tiznado "Evaluation of a restricted probabilistic cellular automata on the exploration of the potential energy surface of Be6B11-" Theor. Chem. Acc. 2020, 139, 41.

192. S. Gomez, E. Osorio, E. Dzib, R. Islas, A. Restrepo, G. Merino "Revisiting the rearrangement of dewar thiophenes" Molecules 2020, 25, 284.

191. R. Saha, S. Pan, P. Chattaraj, G. Merino "Filling the void: Controlled donor-acceptor interaction facilitates the formation of an M-M single bond in the zero oxidation state of M (M = Zn, Cd, Hg)" Dalton Trans. 2020, 49, 1056-1064.

190. O. Yañez, R. Baez-Grez, J. Garza, S. Pan, J. Barroso, A. Vasquez-Espinal, G. Merino W. Tiznado "Embedding a planar hypercoordinate carbon atom into a [4n+2] π-systemChemPhysChem 2020, 21, 145-148.

189. M. Orozco-Ic, J. Barroso, N. D. Charistos, A. Muñoz-Castro, G. Merino "Consequences of the curvature on the induced magnetic field: Case of helicenesChem. Eur. J. 2020, 26, 326-330.192.


188. A. Aguilar-Granda, A. Colin-Molina, M. J. Jellen, A. Nuñez-Pineda, M. Eduardo Cifuentes-Quintal, R. A. Toscano, G. Merino, B. Rodriguez-Molina "Triggering the dynamics of a carbazole-p-[phenylene-diethynyl]- xylene rotor through a mechanically Induced phase transitionChem. Commun. 2019, 55, 14054-14057.

187. O. Yañez, A. Vasquez-Espinal, R. Pino-Rios, F. Ferraro, S. Pan, E. Osorio, G. Merino, W. Tiznado "Reply to the ‘comment on ‘‘exploiting electronic strategies to stabilize a planar tetracoordinate carbon in cyclic aromatic hydrocarbons’’’ by V. S. Thimmakondu, Chem. Commun. 2019, DOI:10.1039/c9cc04639aChem. Commun. 2019, 55, 12721-12722.

186. N. Acelas, E. Florez, C. Hadad, G. Merino, A. Restrepo "A comprehensive picture of the structures energies and bonding in [SO4(H2O)n)2-, n=1-6" J. Phys. Chem. A 2019, 123, 8650-8656.

185. S. Pan, J. Barroso, S. Jalife, T. Heine, K. Asmis, G. Merino "Fluxional boron clusters: From theory to realityAcc. Chem. Res. 2019, 52, 2732-2744.

184. R. Saha, G. Jana, S. Pan, G. Merino, P. K. Chattaraj "How far can one push the noble gases towards bonding?: A personal account" Molecules 2019, 24, 2933.

183. M. Orozco-Ic, A. Restrepo, A. Muñoz, G. Merino "Molecular Helmholtz coils" J. Chem. Phys. 2019, 151, 014102.

182. W.-Y. Liang, J. Barroso, S. Jalife, M. Orozco-Ic, X. Zarate, X. Dong, Z.-H. Cui, G. Merino "B10M2 (M=Rh, Ir): Finally a stable boron-based icosahedral cluster" Chem. Commun. 2019, 55, 7490-7493.

181. R. Saha, S. Pan, G. Merino, P. K. Chattaraj "Unprecedented bonding situation in viable E2(NHBMe)2 (E = Be, Mg; NHBMe = (HCNMe)2B) complexes: Neutral E2 forms a single E-E covalent bond" Angew. Chem. Int. Ed. 2019, 58, 8372-8377.

180. A. Colin-Molina, M. Jellen, E. Garcia-Quezada, E. Cifuentes-Quintal, F. Murillo, J. Barroso, S. Perez-Estrada, R. A. Toscano, G. Merino, B. Rodriguez-Molina "Origin of the isotropic motion in crystalline molecular rotors with carbazole stators" Chem. Sci. 2019, 10, 4422-4429.


179. Y. Tian, Y. Jin, J. Barroso, C Lu, G. Merino "Exhaustive exploration of MgBn (n = 10-20) clusters and their anions" Phys. Chem. Chem. Phys. 2019, 21, 6935-6941.

178. K. D. Delgado-Rodriguez, F. J. Enriquez-Medrano, A. B. Espinoza-Martinez, G. P. Barreto, G. Merino, G. Morales "Methyl methacrylate as solvent for the thermal decomposition of the cyclic molecule pinacolone diperoxide: Towards the polymerization process" J. Polym. Sci. A 2019, 57, 997-1007.

177. R. Marrero-Carballo, F. Tun-Rosado, G. J. Mena-Rejon, D. Caceres-Castillo, J. Barroso, F. Murillo, G. Merino, Ramiro F. Quijano-Quiñones "The base-catalyzed keto-enol tautomerism of chrysophanol anthrone" Mol. Simul. 2019, 45, 716-723.

176. X. Dong, S. Jalife, A. Vasquez-Espinal, J. Barroso, M. Orozco-Ic, E. Ravell, J. L. Cabellos, W.-y. Liang, Z.-h. Cui, G. Merino “Li2B24: The simplest combination for a three-ring boron tube Nanoscale 2019, 11, 2143-2147.

175. S. Pan, G. Jana, G. Merino, P. K. Chattaraj “Noble-noble strong union: Gold at its best to make a bond with a noble gas atomChemistryOpen 2019, 8, 173-187.

174. G. Merino, A. Muñoz‐Castro, M. A. Nascimento, A. Vela "Theoretical chemistry in Latin AmericaInt. J. Quantum Chem. 2019, 119, e25852.

173. C. Hadad, E. Florez, N. Acelas, G. Merino, A. Restrepo "Microsolvation of small cations and anionsInt. J. Quantum Chem2019, 119, e25766.

172. E. Dzib, J. L Cabellos, F. Ortiz-Chi, S. Pan, A. Galano, G. Merino "Eyringpy: A program for computing rate constants in the gas phase and in solutionInt. J. Quantum Chem2019119, e25686.


171. Q. Xie, T. Sun, M. Orozco-Ic, J. Barroso, Y. Zhao, G. Merino, J. Zhu "Probing hyperconjugative aromaticity of monosubstituted cyclopentadieneAsian J. Org. Chem. 2018, 8, 123-127.



170. G. Jana, S. Pan, P. Rodriguez-Kessler, G. Merino, P. Chattaraj "Adsorption of molecular hydrogen on lithium–phosphorus double-helices" J. Phys. Chem. C2018, 122, 27941-27946.  


169. F. Murillo, J. Barroso, M. G. de los Santos, G. Avila, S. Pan, M. A. Fernandez-Herrera, G. Merino "Revisiting the formation mechanism of 1,3,4-oxadiazole-2(3H)-ones from hydrazonyl chloride and carbon dioxideJ. Org. Chem. 2018, 83, 13045-13050.


168. P. L. Rodriguez-Kessler, F. Murillo, A. R. Rodriguez-Dominguez, P. Navarro-Santos, G. Merino "Structure of V-doped Pdn (n=2-12) clusters and their ability for H2 dissociation" Int. J. Hydrog. Energy 2018, 43, 20636-20644.

167. G. Jana, S. Pan, G. Merino, P. Chattaraj "Noble gas inserted metal acetylides (metal = Cu, Ag, Au)" ‎J. Phys. Chem. A 2018, 122, 7391-7401.


166. S. Pan, L. Zhao, G. Merino "Improvement in hydrogen binding ability of closo-dicarboranes via functionalization and designing of extended frameworksJ Mol. Model. 2018, 244, 307-308.


165. F. A. Vengoechea-Gomez, M. A. Velazquez-Carmona, J. Barroso, G. Merino, M. A. Muñoz-Hernandez "Isomerization and luminescent properties of schiff-Base aluminum complexes containing 1H-Pyrrole-2-Carbaldehyde moieties" ‎Inorg. Chim. Acta 2018482, 535-541.


164. G. Jana, S. Pan, E. Osorio, L. Zhao, G. Merino, P. K. Chattaraj "Cyanide-isocyanide isomerization: Stability and bonding in noble gas inserted metal cyanides (metal = Cu, Ag, Au)Phys. Chem. Chem. Phys. 201820, 18491-18502.


163. J. Barroso, F. Murillo, G. Martinez-Guajardo, M. A. Fernandez-Herrera, F. Ortiz-Chi, S. Pan, G. Merino "Bonding and mobility of alkali metals in helicenesChem. Eur. J. 2018, 24, 11227-11233.


162. J. Zamora-Moreno, F. Murillo, M. A. Muñoz-Hernandez, M. Grellier, S. Pan, S. Jalife, G. Merino, S. Sabo-Etienne, V. Montiel-Palma "Modulation of an anagostic interaction in SiPSi-Type pincer platinum complexOrganometallics 2018, 37, 3581-3587.


161. A. Vasquez-Espinal, K. Palacio-Rodriguez, E. Ravell, M. Orozco-Ic, J. Barroso, S. Pan, W. Tiznado, G. Merino "E5M7+ (E = C-Pb, M = Li-Cs): A source of viable star-shaped clusters" Chem. Asian J. 2018, 13, 1751-1755.


160. E. Ravell, S. Jalife, M. Orozco-Ic, J. Barroso, G. Hernandez-Juarez, F. Ortiz-Chi, S. Pan, J. L. Cabellos, G. Merino "Structure and bonding in CE5- (E = Al-Tl) clusters: Planar tetracoordinate carbon vs pentacoordinate carbonChem. Asian J. 2018, 13, 1467-1473.


159. S. Pan, J. L. Cabellos, M. Orozco-Ic, P. K. Chattaraj, L. Zhao, G. Merino "Planar pentacoordinate carbon in CGa5+ derivativesPhys. Chem. Chem. Phys. 2018, 20, 12350-12355. ​


158. X. Dong, S. Jalife, A. Vasquez-Espinal, E. Ravell, S. Pan, J. L. Cabellos, W.-y Liang, Z.-h Cui, G. Merino "Li2B12 and Li3B12: Prediction of the smallest tubular and cage-like boron structures" Angew. Chem. Int. Ed. 2018, 57, 4627-4631.


157. V. Vassilev-Galindo, S. Pan, K. J. Donald, G. Merino "Planar pentacoordinate carbons" Nat. Rev. Chem. 2018, 2, 114.


156. S. Pan, M. Ghara, S. Kar, X. Zarate, G. Merino, P. K. Chattaraj "Noble gas encapsulated B40 cage" Phys. Chem. Chem. Phys. 2018, 20, 1953-1963.


155. J. Barroso, J. L. Cabellos S. Pan, F. Murillo, X. Zarate, M. A. Fernandez-Herrera, G. Merino "Revisiting the racemization mechanism of helicenes" Chem. Commun. 2018, 54, 188-191.


154. C. Ricca, F. Labat, C. Zavala, N. Russo, C. Adamo, G. Merino, E. Sicilia "B, N-codoped graphene as catalyst for the oxygen reduction reaction: Insights from periodic and cluster DFT calculations" J. Comput. Chem. 2018, 39, 637–647.


153. S. Pan, S. Kar, R. Saha, E. Osorio, X. Zarate, L. Zhao, G. Merino, P. K. Chattaraj "Boron nanowheel with an axle containing noble gas atoms: Viable noble gas bound MB10- clusters (M = Nb, Ta)" Chem. Eur. J. 2018, 24, 3590–3598.


152. S. Pan, G. Jana, E. Ravell, X. Zarate, G. Merino, P. K. Chattaraj, E. Osorio "Stable NCNgNSi (Ng = Kr, Xe, Rn) compounds with covalently bound C-Ng-N unit: Possible isomerization of NCNSi through the release of the noble gas atom" Chem. Eur. J. 2018, 24, 2879–2887.




151. P. L. Rodriguez-Kessler, S. Pan, E. Florez, J. L. Cabellos, G. Merino "Structural evolution of the rhodium-doped silver clusters AgnRh (n ≤ 15) and their reactivity toward NO" J. Phys. Chem. C 2017, 121, 19420-19427


150. M. Contreras, S. Pan, M. Orozco-Ic, J. L. Cabellos, G. Merino “E3M3+ (E=C–Pb, M=Li–Cs) clusters: The smallest molecular starsChem. Eur. J. 2017, 23, 11430.


149. G. Jana, S. Pan, G. Merino, P. K. Chattaraj "MNgCCH (M= Cu, Ag, Au; Ng= Xe, Rn): The first set of compounds with M-Ng-C bonding motif" J. Phys. Chem. A 2017, 121, 6491-6499.


148. Z. Hua-Jin, G. Jin-Chang, F. Lin-Yan, W. Ying-Jin, S. Jalife, A. Vasquez-Espinal, J. L. Cabellos, S. Pan, G. Merino "Coaxial triple-layered versus helical Be6B11- cluster: Dual structural fluxionality and multifold aromaticity" Angew. Chem. Int. Ed. 2017, 129, 10308-10311.


147. Mata-Cruz, A. Vargas-Caamal, B. Yañez-Soto, A. Lopez-Valdivieso, G. Merino, M. Quintana "Mimicking rose petal wettability by chemical modification of graphene films" Carbon 2017, 121, 472-478.


146. J. Poater, J. Paauwe, S. Pan, G. Merino, C. Fonseca-Guerra, F. M. Bickelhaupt "Kekulene: Structure, stability and nature of H...H interactions in large PAHs" Mol. Astrophys. 2017, 8, 19-26.


145. S. H. Martinez, S. Pan, J. L. Cabellos, E. Dzib, M. A. Fernandez-Herrera, G. Merino "Importance of dispersion on the stability of the concave-bound CpM (M= Fe, Ru, Os) complexes of sumanene" Organometallics 2017, 36, 2036-2041.


144. R. Saha, S. Kar, S. Pan, G. Martinez-Guajardo, G. Merino, P. K. Chattaraj "A spinning umbrella: Carbon monoxide and dinitrogen bound MB12- clusters (M= Co, Rh, Ir)" J. Phys. Chem. A 2017, 121, 2971-2979.


143. O. Yañez, A. Vasquez-Espinal, R. Pino-Rios, F. Ferraro, S. Pan, E. Osorio, G. Merino, W. Tiznado "Exploiting electronic strategies to stabilize a planar tetracoordinate carbon in cyclic aromatic hydrocarbons" Chem. Commun. 2017, 53, 12112-12115.


142. S. Pan, G. Jana, A. Gupta, G. Merino, P. K. Chattaraj "Endohedral gas adsorption by cucurbit [7] uril: A theoretical study" Phys. Chem. Chem. Phys. 2017, 19, 24448-24452.


141. F. Murillo, A. Vargas, S. Pan, J. L. Cabellos, M. Mora-Fonz, A. Muñoz-Castro, A. Restrepo, G. Merino "Does H4SO5 exist?" Phys. Chem. Chem. Phys. 2017, 19, 17088-17093.


140. S. Pan, R. Saha, E. Osorio, P. K. Chattaraj, G. Frenking, G. Merino "Ligand-supported E3 clusters (E= Si-Sn)" Chem. Eur. J. 2017, 23, 7463-7473.


139. R. Saha, S. Pan, G. Frenking, P. K. Chattaraj, G. Merino "The strongest CO binding and the highest C-O stretching frequency" Phys. Chem. Chem. Phys. 2017, 19, 2286-2293.


138. Z.-H. Cui, V. Vassilev-Galindo, J. L. Cabellos, E. Osorio, M. Orozco, S. Pan, Y.-H. Ding, G. Merino "Planar pentacoordinate carbon atoms embedded in a metallocene framework" Chem. Commun. 2017, 53, 138-141.


137. J. Barroso, S. Mondal, J. L. Cabellos, E. Osorio, S. Pan, G. Merino "Structure and bonding of alkali pentalenides" Organometallics 2017, 36, 310-317.





136. G. Jana, R. Saha, S. Pan, A. Kumar, G. Merino, P. K. Chattaraj ”Noble gas binding ability of Metal-bipyridine monocationic complexes (Metal = Cu, Ag, Au): A computational study” ChemistrySelect 2016, 1, 5842-5849.


135. S. Jalife, L. Liu, S. Pan, J. L. Cabellos, E. Osorio, C. Lu, T. Heine, K. J. Donald, G. Merino “Dynamical behavior of boron clusters” Nanoscale 2016, 8, 17639-17644.


134. X. X. Xia, X. Kuang, C. Lu, Y. Y. Jin, X. D. Xing, G. Merino, A. Hermann “Deciphering the structural evolution and electronic properties of magnesium clusters: A new aromatic homonuclear metal Mg17 cluster” J. Phys. Chem A 2016120, 7947–7954. 


133. S. Mondal, E. Osorio, S. Pan, J. L. Cabellos, S. Martinez, E. Florez, G. Merino "Why CpAl-Cr(CO)5 is linear while CpIn-Cr(CO)5 is not? Understanding the bonding and structure of the CpE-Cr(CO)5 (E = Group 13 element) complexesTheor. Chem. Acc. 2016135, 240.


132. R. Saha, S. Pan, S. Mandal, M. Orozco, G. Merino, P. K. Chattaraj “Noble gas supported B3+ cluster: Formation of strong covalent noble gas-boron bonds” RSC Adv. 20166, 78611-78620.


131. E. Florez, G. Merino, J. L. Cabellos, F. Ferraro, A. Restrepo, C. Z. Hadad “Structure and bonding in WCn (n = 2-5) clusters” Theor. Chem. Acc. 2016135, 216.


130. K. A. Wills, H. J. Mandujano-Ramirez, G. Merino, G. Oskam, M. D. Jones, P. J. Cameron, S. E. Lewis ”What difference does a thiophene make? Evaluation of a 4,4’-bis(thiophene) functionalised 2,2’-bipyridyl copper(I) complex in a dye-sensitized solar cell” Dyes Pigm2016134, 419-426. 


129. M. Ghara, S. Pan, A. Kumar, G. Merino, P. K. Chattaraj “Structure, stability, and nature of bonding in carbon monoxide bound EX3+ complexes (E = Group 14 element; X = H, F, Cl, Br, I)” J. Comput. Chem201624, 2202-2211.


128. S. Jalife, S. Mondal, J. L. Cabellos, S. Pan, M. A. Mendez-Rojas, I. Fernandez, G. Frenking, G. Merino “Breaking the isolated pentagon rule by encapsulating Xe2 in C60: The guest defines the shape of the host” ChemistrySelect 20161, 2405-2408.


127. E. Florez, N. Acelas, C. Ibargüen, S. Mondal, J. L. Cabellos, G. Merino, A. Restrepo “Microsolvation of NO3-: Structural exploration and bonding analysis RSC Adv20166, 71913-71923.


126. S. Pan, R. Saha, S. Mandal, S. Mondal, A. Gupta, M. A. Fernandez-Herrera, G. Merino, P. Chattaraj “Selectivity in gas adsorption by molecular cucurbit[6]uril” J. Phys. Chem. C 2016120, 13911–13921.


125. Y. Jin, X. Kuang, C. Zhang, C. Lu, J. L. Cabellos, S. Mondal, G. Merino “Structural and electronic properties of ruthenium doped germanium clusters” J. Phys. Chem. C 2016120, 8399-8404.


124. J. C. Hilario-Martinez, R. Zeferino-Diaz, M. A. Muñoz-Hernandez, M. G. Hernandez-Linares, J. L. Cabellos, G. Merino, J. Sandoval-Ramirez, Z. Jin, M. A. Fernandez-Herrera “Regioselective spirostan E-ring opening for the synthesis of dihydropyran steroidal frameworks Org. Lett. 201618, 1772-1775.


123. G. Merino, M. Sola “Celebrating the 150th anniversary of the Kekule benzene structure” Phys. Chem. Chem. Phys. 201618, 11587-11588.


122. S. Mondal, J. L. Cabellos, S. Pan, E. Osorio, J. J. Torres-Vega, W. Tiznado, A. Restrepo, G. Merino “10-π-electron arenes à la carte: Structure and bonding of the [E-(CnHn)-E]n-6 (E = Ca, Sr, Ba and n = 6-8) complexes” Phys. Chem. Chem. Phys. 201618, 11909-11918.


121. S. Pan, A. Kumar, R. Saha, A. Gupta, G. Merino, P. K. Chattaraj “A noble interaction: An assessment of noble gas binding ability of metal oxides: A coupled-cluster study (Metal = Cu, Ag, Au) Int. J. Quantum. Chem. 2016116, 1016-1024.


120. L. Liu, D. Moreno, E. Osorio, A. C. Castro, S. Pan, P. K. Chattaraj, T. Heine, G. Merino “Structure and bonding of IrB12-: Converting a rigid boron B12 platelet to a Wankel motor” RSC Adv. 20166, 27177-27182.


119. S. Jalife, S. Mondal, E. Osorio, J. L. Cabellos, G. Martinez-Guajardo, M. A. Fernandez-Herrera, G. Merino “The nonclassical 21-homododecahedryl cation rearrangement revisited” Org. Lett. 201618, 1140-1143.


118. S. Jalife, S. Mondal, J. L. Cabellos, G. Martinez-Guajardo, M. A. Fernandez-Herrera, G. Merino ”The cubyl cation rearrangements” Chem. Commun. 201652, 3403-3405.


117. A. Vargas-Caamal, J. L. Cabellos, F. Ortiz-Chi, H. S. Rzepa, A. Restrepo, G. Merino “How many water molecules does it take to dissociate HCl?” Chem. Eur. J. 201622, 2812-2818.


116. C. J. Durango-Garcia, S. Jalife, S. H. Martinez, J. L. Cabellos, J. O. C. Jimenez-Halla, S. Pan, G. Merino, V. Montiel-Palma “Back to basics: Identification of reaction intermediates in the mechanism of a classic ligand substitution reaction on Vaska’s complex” RSC Adv. 20166, 3386-3392.


115. K. Delgado-Rodriguez, F. J. Enriquez-Medrano, D. Grande, G. P. Barreto, A. Cañizo, N. Eyler, G. Merino, G. Morales “Thermal decomposition of diethyl ketone triperoxide (DEKTP) in methyl methacrylate: Theoretical and experimental study of the initial solvation state and its Influence on the polymerization process” J. Appl. Polym. Sci. 2016133, 42905.


114. A. Vargas-Caamal, S. Pan, F. Ortiz-Chi, J. L. Cabellos, R. A. Boto, J. Contreras-Garcia, A. Restrepo, P. K. Chattaraj, G. Merino “How strong are the metallocene-metallocene interactions? Case of ferrocene, ruthenocene, and osmocene” Phys. Chem. Chem. Phys. 201618, 550-556.


113. S. Pan, D. Moreno, S. Ghosh, P. K. Chattaraj, G. Merino “Structure and stability of noble gas bound EX3+ clusters (E = C, Ge, Sn, Pb; X = H, F, Cl, Br)” J. Comput. Chem. 201637, 226-236.





112. J. A. Ruiz-Santoyo, M. Rodríguez-Matus, J. L. Cabellos, J. T. Yi, D. W. Pratt, M. Schmitt, G. Merino, L. Álvarez-Valtierra “Intramolecular structure and dynamics of mequinol and guaiacol in the gas phase. Rotationally resolved electronic spectra of their S1 statesJ. Chem. Phys. 2015143, 094301.


111. S. Pan, A. Gupta, R. Saha, G. Merino, P. K. Chattaraj “A coupled-cluster study on the noble gas binding ability of metal cyanides versus metal halides (Metal = Cu, Ag, Au)” J. Comput. Chem. 201536, 2168-2176. 


110. R. Saha, S. Pan, G. Merino, P. K. Chattaraj “A comparative study on the noble gas binding ability of BeX clusters (X = SO4, CO3, O)J. Phys. Chem. A 2015119, 6746-6752.


109. G. Martinez-Guajardo, J. L. Cabellos, A. Diaz-Celaya, S. Pan, R. Islas, P. K. Chattaraj, T. Heine, G. Merino “Dynamical behavior of borospherene: A nanobubble” Sci. Rep. 20155, 11287.


108. J. M. Mercero, A. I. Boldyrev, G. Merino, J. M. Ugalde "Recent developments and future prospects of all-metal aromatic compoundsChem. Soc. Rev. 201544, 6519-6534.


107. A. Y. Rogachev, M. S. Miao, G. Merino, R. Hoffmann “Molecular CsF5 and CsF2+ Angew. Chem. Int. Ed. 201554, 8275-8278.


106. A. Ramirez-Manzanares, J. Peña, J. M. Azpiroz, G. Merino “A hierarchical algorithm for molecular similarity (H-FORMS)” J. Comput. Chem. 201536, 1456-1466.  


105. J. Caballero-Jimenez, F. Habib, D. Ramirez-Rosales, R. Grande-Aztatzi, G. Merino, I. Korobkov, M. K. Singh, G. Rajaraman, Y. Reyes-Ortega, M. Murugesu “Inducing magnetic communication in caged dinuclear Co(II) systems” Dalton Trans. 2015, 44, 8649–8659. 


104. Z. Cui, Y. Ding, J. L. Cabellos, E. Osorio, R. Islas, A. Restrepo, G. Merino “Planar tetracoordinate carbons with a double bond in CAl3E clusters Phys. Chem. Chem. Phys. 201517, 8769-8775.


103. I. Fernandez, G. Frenking, G. Merino “Aromaticity in metallabenzenes and related compounds” Chem. Soc. Rev. 2015, 44, 6452-6463.


102. A. Vargas-Caamal, F. Ortiz-Chi, D. Moreno, A. Restrepo, G. Merino, J. C. Cabellos “The rich and complex potential energy surface of the ethanol dimerTheor. Chem. Acc. 2015, 134,16.


101. J. J. Torres-Vega, A. Vasquez-Espinal, L. Ruiz, M. A. Fernandez-Herrera, L. Alvarez-Thon, G. Merino, W. Tiznado “Revisiting aromaticity and chemical bonding of fluorinated benzene derivatives” ChemistryOpen 20154, 302-309.


100. R. Grande-Aztatzi, J. L. Cabellos, R. Islas, I. Infante, J. M. Mercero, A. Restrepo, G. Merino “Planar pentacoordinate carbons in CBe54- derivatives” Phys. Chem. Chem. Phys. 201517, 4620-4624. 


99.  S. Pan, Ashutosh Gupta, Subhajit Mandal, Diego Moreno, Gabriel Merino, P. K. Chattaraj “Metastable behavior of noble gas inserted tin and lead fluorides” Phys. Chem. Chem. Phys. 2015, 17, 972-982.


98. S. Jalife, J. I. Wu, G. Martinez-Guajardo, P. v. R. Schleyer, M. A. Fernandez-Herrera, G. Merino “The 9-homocubyl cation rearrangement revisited” Chem. Commun. 201551, 5391-5393.


97. F. Cervantes, A. de Cozar, M. A. Fernandez-Herrera, F. P. Cossio, G. Merino, I. Fernandez “Is it possible to achieve a complete desaturation of cycloalkanes promoted by o-benzyne?” Chem. Commun201551, 5302-5305.





96. R. Grande-Aztatzi, P. R. Martinez-Alanis, J. L. Cabellos, E. Osorio, A. Martinez, G. Merino “Structural evolution of small gold clusters doped by one and two boron atomsJ. Comput. Chem. 2014, 35, 2288-2296.


95. S. Jalife, G. Martinez-Guajardo, M. A. Fernandez-Herrera, C. Zavala-Oseguera, P. v. R. Schleyer, G. Merino "Mechanism elucidation of the 2-norbornyl to 1,3-dimethylcyclopentanyl cation isomerization" Eur. J. Org. Chem. 2014, 35, 7955-7959.


94. C. Zavala-Oseguera, A. Galano, G. Merino “A computational study on the kinetics and mechanism on the gas phase reaction between carbaryl and hydroxyl radicalJ. Phys. Chem. A 2014, 118, 7776-7781.


93. S. Pan, D. Moreno, G. Merino, P. K. Chattaraj “Stability of the noble gas bound SiH3+ clustersChemPhysChem 2014, 15, 3554-3564.


92. F. Cervantes-Navarro, G. Martinez-Guajardo, E. Osorio, D. Moreno, W. Tiznado, R. Islas, K. Donald, G. Merino “Stop rotating! One substitution halts the B19- motorChem. Commun. 2014, 50, 10680-10682.


91. S. Pan, D. Moreno, J. L. Cabellos, G. Merino, P. K. Chattaraj “Ab initio study on the stability of NgnBe2N2, NgnBe3N2, and NgBeSiN2 clusters (Ng=He-Rn)ChemPhysChem 2014, 15, 2618.


90. S. Jalife, M. Audiffred, R. Islas, S. Escalante, S. Pan, P. K. Chattaraj, G. Merino “The inorganic analogues of carbo-benzeneChem. Phys. Lett. 2014, 610-611, 209-212.


89. S. Jalife, R. Grande-Aztatzi, D. Moreno, M. A. Fernandez-Herrera, E. Osorio, S. Pan, P. v. R. Schleyer, G. Martinez-Guajardo, G. Merino “On the stability of CH62+ Indian J. Chem. A 2014, 53, 992-995.


88. J. M. Azpiroz, R. Islas, D. Moreno, M. A. Fernandez-Herrera, S. Pan, P. K. Chattaraj, G. Martinez-Guajardo, J. M. Ugalde, G. Merino “Carbo-cages: A computational studyJ. Org. Chem. 2014, 79, 5463-5470.


87. D. Moreno, S. Pan, G. Martinez-Guajardo, L. Lei-Zeonjuk, R. Islas, E. Osorio, P. K. Chattaraj, T. Heine, G. Merino "B182-: A quasi-planar bowl member of the Wankel motor family" Chem. Commun. 2014, 50, 8140-8143. 


86. E. Jimenez-Izal, J. M. Mercero, J. M. Matxain, M. Audiffred, D. Moreno, J. M. Ugalde, G. Merino “Doped aluminum cluster anions: Size mattersJ. Phys. Chem. A 2014, 118, 4309-4314.


85. M. A. Fernandez-Herrera, C. Zavala-Oseguera, J. L. Cabellos, J. Sandoval-Ramirez, L. R. Domingo, G. Merino “DFT study of the Diels-Alder reactions between diverse 4-substituted-1,2,4-triazoline-3,5-diones and a steroidal dieneJ. Mol. Model. 2014, 20, 2207.


84. A. C. Castro, E. Osorio, J. L. Cabellos, E. Cerpa, E. Matito, M. Sola, M. Swart, G. Merino “Exploring the potential energy surface of the E2P4 (E = Group 13 element) clusters: The quest of inverse free-carbon sandwichesChem. Eur. J. 2014, 16, 4583-4590.


83. C. Z. Hadad, E. Florez, J. L. Cabellos, G. Merino, A. Restrepo “Potential energy surfaces of WC6 clusters in different spin statesJ. Phys. Chem. A 2014, 118, 5762-5768.


82. S. Pan, D. Moreno, J. L. Cabellos, J. Romero, A. Reyes, G. Merino, P. K. Chattaraj “In quest of the strongest Be-Ng bonds among the neutral Ng-Be complexesJ. Phys. Chem. A 2014, 118, 487-494.





81. K. A. Wills, H. J. Mandujano-Ramirez, G. Merino, D. Mattia, G. Oskam, M. D. Jones, S. E. Lewis, P. J. Cameron “Investigation of a copper(I) biquinoline complex for application in dye-sensitized solar cellsRSC Adv. 2013, 3, 23361-23369.


80. S. Pan, S. Jalife, J. Romero, A. Reyes, G. Merino, P. K. Chattaraj “Attractive Xe-Li interaction in Li-decorated clustersComput. Theor. Chem. 2013, 1021, 62-69.


79. L. Bomble, S. Steinmann, N. Perez-Peralta, G. Merino, C. Corminboeuf “Bonding analysis of planar hypercoordinate atoms via the BLW-LOL analysis J. Comput. Chem. 2013, 34, 2242-2248.


78. D. Moreno, G. Martinez-Guajardo, A. Diaz-Celaya, J. M. Mercero, R. de Coss, N. Perez-Peralta, G. Merino “Re-examination of the C6Li6 structure. To be, or not to be symmetricChem. Eur. J. 2013, 19, 12668-12672.


77. S. Cahangirov, M. Audiffred, P. Tang, A. Iacomino, W. Duan, G. Merino, A. Rubio “Electronic structure of silicene on Ag(111): Strong hybridization effects Phys. Rev. B 2013, 88, 035432.


76. J. J. Torres, R. Islas, E. Osorio, J. G. Harrison, W. Tiznado, G. Merino “Is Al2Cl6 Aromatic? Cautions in Superficial NICS InterpretationJ. Phys. Chem. A 2013, 117, 5529-5533.


75. E. Rufino-Felipe, E. Osorio, G. Merino, M. A. Muñoz-Hernandez “Do really planar tetracoordinante tin complexes exist?Dalton Trans. 2013, 42, 11180-11185.


74. S. Pan, S. Jalife, M. Kumar, V. Subramanian, G. Merino, P. K. Chattaraj “Structure and stability of NgnCN3Be3+ clusters and comparison with NgBeY0/+ (Ng =noble gas and Y = O, S, Se, Te) ChemPhysChem 2013, 14, 2511-2517.


73. J. Matxain, F. Ruiperez, I. Infante, X. Lopez, J. Ugalde, M. Piris, G. Merino “Chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspectiveJ. Chem. Phys. 2013, 138, 151102.


72. M. Audiffred, A. L. Elias, H. R. Gutierrez, F. Lopez-Urias, H. Terrones, G. Merino, M. Terrones “Nitrogen–Silicon Heterodoping of Carbon NanotubesJ. Phys. Chem. C 2013, 117, 8481-8490.


71. S. Fias, Z. Boisdenghien, T. Stuyver, M. Audifferd, G. Merino, P. Geerlings, F. de Proft “Analysis of aromaticity in planar metal system using the linear respond kernel J. Phys. Chem A 2013, 117, 3556-3560.


70. F. Ruiperez, G. Merino, J. M. Ugalde, I. Infante “Molecules with very high bond orders and ultra-short bond lengthsInorg. Chem. 2013, 52, 2838-2843.


69. J. M. Azpiroz, D. Moreno, A. Ramirez-Manzanares, J. M. Ugalde, G. Merino “Heavy periodaneJ. Mol. Model. 2013, 19, 1953-1958.


68. S. Pan, M. Contreras, J. Romero, A. Reyes, G. Merino, P. K. Chattaraj “C5Li7+ and O2Li5+ as noble gas trapping agentsChem. Eur. J. 2013, 19, 2322-2329.


67. M. Contreras, E. Osorio, F. Ferraro, G. Puga, K. J. Donald, J. G. Harrison, G. Merino, W. Tiznado “Isomerization energy decomposition analysis for highly ionic systems: Case study of star-like E5Li7+ clusters Chem. Eur. J. 2013, 19, 2305-2310.





66. A. C. Castro, M. Johansson, G. Merino, M. Swart “Chemical bonding in superflowersPhys. Chem. Chem. Phys. 2012, 14, 14904-14910.


65. G. Merino, T. Heine “And yet it rotates: The starter for a molecular Wankel motorAngew. Chem. Int. Ed. 2012, 51, 10226-10227.


64. Y. B. Wu, Y. Duan, G. Lu, H-G. Lu, P. Yang, P. v. R. Schleyer, G. Merino, Z-X. Wang “D3h CN3Be3+: A viable planar hexacoordinate carbon speciesPhys. Chem. Chem. Phys. 2012, 14, 14760-14763.


63. C. Crigger, B. K. Wittmaack, M. Tafik, G. Merino, K. J. Donald “Plane and simple: Planar tetracoordinate carbon centers in small moleculesPhys. Chem. Chem. Phys. 2012, 14, 14775-14783.


62. S. Pan, G. Merino, P. K. Chattaraj “Hydrogen trapping potential of some Li−doped star-like clusters and super-alkali systemsPhys. Chem. Chem. Phys2012, 14, 10345-10350.


61. A. C. Castro, G. Martinez-Guajardo, T. Johnson, J. M. Ugalde, Y. B. Wu, J. M. Mercero, T. Heine, K. J. Donald, G. Merino “CBe5E- (E = Al, Ga, In, Tl): Planar pentacoordinate carbon in heptaatomic clustersPhys. Chem. Chem. Phys. 2012, 14, 14764-14768.


60. J. M. Matxain, M. Piris, J. Uranga, X. Lopez, G. Merino, J. M. Ugalde “The nature of the chemical bonds via PNOF5 Chem. Phys. Chem. 2012, 13, 2297-2303.


59. T. Heine, G. Merino “What is maximum coordination number in a planar structure?Angew. Chem. Int. Ed. 2012, 51, 4275-4276.


58. R. Islas, T. Heine, G. Merino “The induced magnetic fieldAcc. Chem. Res. 2012, 45, 215.


57. E. Osorio, V. Villalobos, J. C. Santos, K. J. Donald, G. Merino, W. Tiznado “Structure and stability of the Si4Lin (n =1-7) binary clusters Chem. Phys. Lett. 2012, 522, 67-71.


56. A. C. Castro, M. Audiffred, J. M. Mercero, J. M. Ugalde, M. A. Mendez-Rojas, G. Merino “Planar tetracoordinate carbon in CE42- (Al-Tl) clustersChem. Phys. Lett. 2012, 519, 29-33.





55. J. Nicasio-Collazo, E. Alvarez, J. C. Alvarado-Monzon, G. Andreu-de-Riquer, J. O. C. Jimenez-Halla, L. M. de Leon-Rodriguez, G. Merino, U. Morales, O. Serrano, J. A. Lopez “New seven membered palladacycles: C-Br bond activation of 2-bromo-pyridine derivative by Pd(II)Dalton Trans. 2011, 40, 12450-12453.


54. G. Martinez-Guajardo, Z. Gomez-Saldoval, D. F. Jana, P. Calamini, C. Corminboeuf, G. Merino “Can an eight pi-electron cyclic system be planar? Phys. Chem. Chem. Phys. 2011, 13, 20615-20619.


53. Z-H. Cui, M. Contreras, Y-H. Ding, G. Merino “Planar tetracoordinate carbon vs. planar tetracoordinate boron: The case of CB4 and its cation J. Am. Chem. Soc. 2011, 133, 13228-13231.


52. N. Perez-Peralta, M. Contreras, W. Tiznado, J. Stewart, K. J. Donald, G. Merino “Stabilizing carbon-lithium starsPhys. Chem. Chem. Phys. 2011, 13, 12975-12980.


51. G. Martinez-Guajardo, A. P. Sergeeva, A. I. Boldyrev, T. Heine, J. M. Ugalde, G. Merino “Unravelling phenomenon of almost free internal rotation in planar B13+ cluster through chemical bonding analysisChem. Commun. 2011, 47, 6242-6244.


50. S. Duley, S. Giri, N. Sathyamurthy, R. Islas, G. Merino, P. K. Chattaraj “Aromaticity and hydrogen storage capability of planar N64- and N42- ringsChem. Phys. Lett. 2011, 506, 315-320.


49. O. T. Summerscales, J. O. C. Jimenez-Halla, G. Merino, P. P. Power “Unusual electrocyclic rearrangements with group 14 element compounds: Isomerization of a π-aromatic digermyl complex with carbon-carbon and germanium-germanium multiple bond cleavageJ. Am. Chem. Soc. 2011, 133, 180-183.


48. R. Juarez, C. Zavala-Oseguera, J. O. C. Jimenez-Halla, F. M. Bickelhaupt, G. Merino “Radon hydrides: Structure and bonding Phys. Chem. Chem. Phys. 2011, 13, 2222-2227.


47. Y-B. Wu, J-L. Jiang, H-G. Lu, Z-X. Wang, N. Perez-Peralta, R. Islas, M. Contreras, G. Merino, P. v. R. Schleyer “Star-like monocyclic aluminum-carbon aromatic species Chem. Eur. J. 2011, 17, 714-719.





46. J. O. C. Jimenez-Halla, Y-B. Wu, Z-W. Wang, R. Islas, T. Heine, G. Merino “CAl4Be and CAl3Be2-: Global minima with a planar pentacoordinate carbon atomChem. Commun. 2010, 46, 8776-8778.


45. C. J. Durango-Garcia, J. O. C. Jimenez-Halla, M. Lopez-Cardoso, V. Montiel-Palma, M. A. Muñoz-Hernandez, G. Merino “On the nature of the transition metal-main group metal bond: Synthesis and theoretical calculations on iridium gallyl complexesDalton Trans. 2010, 39, 10588-10589.


44. A. C. Castro, E. Osorio, J. O. C. Jimenez-Halla, E. Matito, W. Tiznado, G. Merino “Scalar and spin-orbit relativistic corrections to the NICS and the induced magnetic field: The case of the E122- spherenes (E = Ge, Sn, Pb)J. Chem. Theory Comput. 2010, 6, 2701-2705.


43. G. Martinez-Guajardo, K. J. Donald, B. K. Wittmaack, M. A. Vazquez, G. Merino “Shorter still: Compresing C-C single bondsOrg. Lett. 2010, 18, 4058-4061.


42. J. C. Santos, M. Contreras, G. Merino “Structure and stability of Si6Li6: Aromaticity vs polarizability Chem. Phys. Lett. 2010, 496, 172.


41. J. O. C. Jimenez-Halla, R. Islas, T. Heine, G. Merino “B19-: An aromatic Wankel motor Angew. Chem. Int. Ed. 2010, 49, 5668-5671.


40. N. Bouhmaida, M. A. Mendez-Rojas, A. Perez-Benitez, B. Fraisse, N. E. Ghermani, G. Merino “Experimental electron density study of tetrakis-μ-(acetylsalicylate)dicopper(II): A polymeric structure with a Cu…Cu short contact Inorg. Chem. 2010, 6443–6452.


39. S. Giri, D. R. Roy, S. Duley, A. Chakraborty, R. Parthasarathi, M. Elango, R. Vijayraj, V. Surbramanian, R. Islas, G. Merino, P. K. Chattaraj “Bonding, aromaticity, and structures of trigonal dianion metal clusters J. Comput. Chem. 2010, 31, 1815-1821.


38. C. Ortega-Moo, J. Cervantes, M. A. Mendez-Rojas, K. H. Pannell, G. Merino “What is the structure of Si3H5-?Chem. Phys. Lett. 2010, 490, 1-3.


37. R. Islas, G. Martinez-Guajardo, J. O. C. Jimenez-Halla, M. Solà, G. Merino “Not all that has a negative NICS is aromatic: The case of the H-bonded cyclic trimer of HF J. Chem. Theory Comput. 2010, 6, 1131-1135.


36. Z. Dominguez, J. Hernandez, L. Silva-Gutierrez, M. Salas-Reyes, M. Sanchez, G. Merino “Substituent effects on 31P NMR chemical shifts and 1JP-Se of triarylselenophosphates Phosphorus, Sulfur, and Silicon and the Related Elements 2010, 185, 772-784.


35. A. Guermoune, A. M. Lamsabhi, D. Cherqaoui, A. Jarid, H. Anane, G. Merino “The tri–μ–hydrido–bis[(η5–C5Me5)aluminum(III)] theoretical study, the assets of sandwiched M2H3 (M of 13th group elements) stabilityJ. Mol. Model. 2010, 16, 551-557.





34. C. Zavala-Oseguera, R. Alvarez-Idaboy, G. Merino, A. Galano “OH radical gas phase reactions with aliphatic ethers: A variational transition state theory studyJ. Phys. Chem. A. 2009, 113, 13913-13920.


33. N. Perez-Peralta, R. Juarez, E. Cerpa, F. M. Bickelhaupt, G. Merino “Bonding of xenon hydridesJ. Phys. Chem. A. 2009, 113, 9700-9706.


32. I. J. Arroyo, R. Hu, G. Merino, B-Z. Tang, E. Peña-Cabrera “The smallest and one of the brightest. Efficient preparation and optical description of the parent borondipyrromethene (BODIPY) systemJ. Org. Chem. 2009, 74, 5719-5722.


31. W. Tiznado, N. Perez-Peralta, R. Islas, A. Toro-Labbe, J. M. Ugalde, G. Merino “Designing 3-D molecular starsJ. Am. Chem. Soc. 2009, 131, 9426–9431.


30. J. I. Rodriguez, A. M. Köster, P. W. Ayers, A. Santos-Valle, A. Vela, G. Merino “An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfacesJ. Comput. Chem. 2009, 30, 1082-1092.


29. Z. Gomez-Sandoval, E. Peña, C. Fonseca-Guerra, F. M. Bickelhaupt, M. A. Mendez-Rojas, G. Merino “A helicoid ferroceneInorg. Chem. 2009, 48, 2714-2716.


28. E. Cerpa, A. Krapp, R. Flores-Moreno, K. J. Donald, G. Merino “Influence of endohedral confinement on the electronic interaction between He atoms: A He2@C20H20 case study Chem. Eur. J. 2009, 15, 1985-1990.


27. M. D. Woodrich, A. Vargas, P. Y. Morgantini, G. Merino, C. Corminboeuf “What governs nitrogen configuration in substituted aminophosphines?J. Phys. Org. Chem. 2009, 22, 101-109.





26. R. Flores-Moreno, J. Melin, J. V. Ortiz, G. Merino “Efficient evaluation of analytic fukui functions J. Chem. Phys. 2008, 129, 224105-224111.


25. E. Cerpa, A. Krapp, A. Vela, G. Merino “The implications of symmetry of the external potential on bond pathsChem. Eur. J. 2008, 14, 10232-10234.


24. N. Perez-Peralta, M. Sanchez, J. Martin-Polo, R. Islas, A. Vela, G. Merino “Planar tetracoordinate carbons in cyclic semisaturated hydrocarbons J. Org. Chem. 2008, 73, 7037–7044.


23. I. Fernandez, E. Cerpa, G. Merino, G. Frenking “Structure and bonding of [E–Cp–E’]+ complexes (E and E’ = B–Tl; Cp = cyclopentadienyl)Organometallics 2008, 27, 1106-1111.


22. E. Cerpa, F. J. Tenorio, M. Contreras, M. Villanueva, H. I. Beltran, T. Heine, K. J. Donald, G. Merino “Pentadienyl complexes of alkaline metals: Structure and bonding Organometallics 2008, 27, 827-833.





21. R. Islas, E. Chamorro, J. Robles, T. Heine, J. C. Santos, G. Merino “Borazine: To be or not to be aromaticStruct. Chem. 2007, 18, 833-839.


20. G. Merino, K. J. Donald, J. D’Acchioli, R. Hoffmann “The many ways to have a quintuple bond J. Am. Chem. Soc2007, 129, 15295-15302.


19. R. Islas, T. Heine, K. Ito, P. v. R. Schleyer, G. Merino “Boron rings enclosing planar hypercoordinate group 14 elementsJ. Am. Chem. Soc. 2007, 129, 14767-14774.


18. A. Velazquez, I. Fernandez, G. Frenking, G. Merino “Multimetallocenes: A theoretical studyOrganometallics 2007, 26, 4731-4736.


17. R, Islas, T. Heine, G. Merino “Structure and electron delocalization in Al42- and Al44-J. Chem. Theory Comput. 2007, 3, 775-781.


16. G. Merino, M. A. Mendez-Rojas, A. Vela, T. Heine “Recent advances in planar tetracoordinate carbon chemistryJ. Comput. Chem. 2007, 28, 362.


15. T. Heine, R. Islas, G. Merino “Sigma and pi contributions to the induced magnetic: Indicators for the mobility of electrons in moleculesJ. Comput. Chem. 2007, 28, 302-309.





14. H. A. De Abreu, W. B. De Almeida, H. A. Duarte, G. Fisher, T. Heine, G. Merino, G. Seifert “Theoretical study of the propagation barrier of ethylene polymerization with TiR2 (R=OCH3 or CN): The importance of the β-agostic interactionsJ. Mol. Struct. (Theochem) 2006, 762, 9-15.


13. G. Merino, H. I. Beltran, A. Vela “Donor-Acceptor heteroleptic open sandwiches Inorg. Chem. 2006, 45, 1091.


12. G. Merino, A. Vela, T. Heine “Description of the electron delocalization via the analysis of molecular scalar fieldsChem. Rev. 2005, 105, 3812-3841.


11. N. Perez, T. Heine, R. Barthel, G. Seifert, A, Vela, M. A. Mendez-Rojas, G. Merino “Planar tetracoordinate carbon in cyclic hydrocarbonsOrg. Lett. 2005, 7, 1509-1512.


10. V. V. Ivanovskaya, N. Ranjan, T. Heine, G. Merino, G. Seifert “Molecular dynamics study of the mechanical and electronic properties of carbon nanotubesSmall 2005, 1, 399-402.


9. G. Merino, M. A. Mendez-Rojas, H. I. Beltran, C. Corminboeuf, T. Heine, A. Vela “Theoretical analysis of the smallest carbon cluster containing a planar tetracoordinate carbonJ. Am. Chem. Soc. 2004, 126, 16160-16169.


8. P. D. Pancharatna, M. A. Mendez-Rojas, G. Merino, A. Vela, R. Hoffmann “Planar tetracoordinate carbon in extended systemsJ. Am. Chem. Soc. 2004, 126, 15309-15315.


7. G. Merino, T. Heine, G. Seifert “The induced magnetic field in cyclic moleculesChem. Eur. J. 2004, 10, 4367-4371.


6. G. Merino, S. Escalante, A. Vela “Theoretical study of the thermal dissociation mechanism of AH4 (A = Si, Ge, Sn, Pb)J. Phys. Chem. A 2004, 108, 4909-415.


5. J. G. Alvarado-Rodriguez, N. Andrade-Lopez, S. Gonzalez-Montiel, G. Merino, A. Vela “Study of the transannular interaction D-Sb (D = O, S) in dibenzostibocines Sb-monohalogenated. An experimental and theoretical studyEur. J. Inorg. Chem. 2003, 3554-3562.


4. G. Merino, M. A. Mendez-Rojas, A. Vela “(C5M2-n)n- (M = Li, Na, K, and n = 0, 1, 2). A new family of molecules containing planar tetracoordinate carbons J. Am. Chem. Soc. 2003, 125, 6026-6027.


3. G. Merino, V. I. Bakhmutov, A. Vela “Do cooperative proton-hydride explain the gas-solid structural difference of BH3NH3?J. Phys. Chem. A 2002, 106, 8491-8994.


2. M. Güizado-Rodriguez, V. I. Bakhmutov, A. Ariza-Castolo, R. Contreras, H. Noth, G. Merino, A. Vela “Weak intramolecular proton-hydride and proton-fluoride interactions: Experimental (NMR, X-Ray) and DFT studies of the bis NBH3 and NBF3 adducts of 1,3-dimethyl-1,3-diazolidine J. Am. Chem. Soc. 2001,123, 9144-9152.


1. C. Camacho-Camacho, G. Merino, F. J. Martinez-Martinez, H. Nöth, R. Contreras “Syntheses and characterization by NMR spectroscopy and X-ray diffraction of complexes derived from metals of groups 2 and 13 and the ligand bis(3,5-di-tert-butyl-1-hydroxy-2-phenyl)amineEur. J. Inorg. Chem. 1999, 1021-1027.

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