Merino Research Group | Theochemmerida

top of page

Captura de pantalla 2023-05-29 a la(s) 13.50.06.png

The Merino lab belongs to the Applied Physics Department at Centro de Investigación y de Estudios Avanzados Unidad Mérida. Lead by Dr. Gabriel Merino, our research exploits modern computational tools toward the understanding and prediction of new organic or inorganic molecules. Some of our interests include planar hypercoordinate carbon molecules, systems containing multiple bonds, endohedral complexes, dimetallocenes, complex materials, and molecules under pressure. Understanding the structure, bonding, and electron delocalization of such systems is our primary goal. If you would like more information, you can contact us here.
We are always looking for enthusiastic researchers to join our lab. If you are interested in graduate or postdoctoral studies in experimental and theoretical chemists, please contact us.

Research Areas

Planar Hypercoordinate Atoms

Aromaticity

Boron Clusters

Carbocations

Microsolvation

Noble gases

Organometallic Compounds

Clusters

Molecular Rotors

About Gabriel

Gabriel Merino

Professor

Investigador Cinvestav 3-E

Departamento de Fisica Aplicada
Centro de Investigacion y de Estudios Avanzados
Unidad Merida
Km. 6 Antigua carretera a Progreso
Apdo. Postal 73, Cordemex, 97310, Mérida, Yuc., México

Gabriel's Phone: (52) 999 942 94 00 Ext 2591
Lab's Phone: (52) 999 942 94 00 Ext 2576

e-mail: gmerino@cinvestav.mx

gabriel.merino2@gmail.com

Professor, Cinvestav-Mérida, 2012-Present

Visiting Professor, Universidad del Pais Vasco, 2011

Visiting Professor, Cornell University, 2005

Professor, Universidad de Guanajuato, 2005-2012

Postdoctoral Researcher, TU Dresden, 2003-2005

Ph.D. Cinvestav, 2003

B.Sc. Universidad de las Américas-Puebla,1997

Awards

Moshinsky Medal

Institute of Physics, UNAM, 2019

Walter Kohn Prize

International Centre for Theoretical Physics

Quantum Express Foundation, 2018

Andrés Manuel del Río Award

Sociedad Química de México, 2017

Mexican Academy of Sciences Award

Exact Sciences

Academia Mexicana de Ciencias, 2012

Moshinsky Foundation Award

Chemical Sciences

Fundación Moshinsky, 2012

Ikerbasque Researcher Fellow

Ikerbasque Foundation, 2011

Weizmann Award

Best Ph. D. thesis in Exact Science

Academia Mexicana de Ciencias, 2004

Editorial Activities

Chemical Science

Associate Editor

Royal Society of Chemistry, 2020-

RSC Advances

Associate Editor

Royal Society of Chemistry, 2016-2020

Angewandte Chemie
Member of the International Advisory Board
GDCh and Wiley-VCH, 2022-

International Journal of Quantum Chemistry

Member of the Editorial Board

Wiley, 2018-

ChemistrySelect

Member of the Editorial Board

Wiley, 2016-

Computation

Member of the Editorial Board

MDPI, 2019-

People

72849686_1689108557891697_38206675463322

August 23, 2019. From left to right: Armando, Jorge, Eugenia, Gabriela, Gabriel, Jessica, Maria, Jorge, Alan, Gerardo, Silvana and Saul.

Ph.D. Students

M.S. Students

Alumni

Publications

2023

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. Sci., 2023, Advance Article.

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. Commun., 2023, 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) clusters " J. Comput. Chem. 2023, 44 (3), 159.

2022

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. Inter. 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.

2021

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 starphenes" Chemistry, 2021, 3, 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. Commun. 2021, 57, 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. 2021, 115, 105189.

214. S. Gomez, N. Rojas-Valencia, S. A. Gomez, C. Cappelli, G. Merino, A. Restrepo, "A molecular twist on hydrophobicity" Chem. 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- model" J. Phys. Chem. A 2021, 125, 5753–5764 .

212. S. Pan, G. Merino, P. K. Chattaraj “Changing the perspective of the noble gas reactivity” Front. Chem. 2021, 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 Chem. 2021, 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. Sci. 2021, 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 2021, 14, 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 ionic" Angew. Chem. Inter. Ed. 2021, 16, 8700-8704.

207. G. Merino, M. J. Rosales, A. Vela "Introduction to celebrating recent chemical science in Mexico" RSC Adv. 2021,11, 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 machines" Chem. Sci. 2021, 12, 2181-2188.

2020

205. A. Kaspi-Kaneti, J. Barroso, G. Merino, D. Avnir, I. Garzon, I. Tuvi-Arad "Head to tail distortion wave characterizes the enantiomerization of helicenes" J. 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 atoms" Chem. Commun., 2020, 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., 2020, 125, 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 mechanism" Chem. Sci., 2020, 11, 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 skeleton" Phys. Chem. Chem. Phys., 2020, 22, 17344-17350.

200. S. Jalife, J. Arcudia, S. Pan, G. Merino "Noble gas endohedral fullerenes" Chem. 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 frameworks" CrystEngComm, 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-system " ChemPhysChem. 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 helicenes" Chem. Eur. J. 2020, 26, 326-330.192.

2019

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 transition" Chem. 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/c9cc04639a" Chem. 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 reality" Acc. 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. Edit. 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 atom” ChemistryOpen. 2019, 8, 173-187.

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

173. C. Hadad, E. Florez, N. Acelas, G. Merino, A. Restrepo "Microsolvation of small cations and anions" Int. J. Quantum Chem. 2019, 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 solution" Int. J. Quantum Chem. 2019, 119, e25686.

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

2018

170. G. Jana, S. Pan, P. Rodriguez-Kessler, G. Merino, P. Chattaraj "Adsorption of molecular hydrogen on lithium–phosphorus double-helices" J. Phys. Chem. C. 2018, 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 dioxide" J. 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 frameworks" J 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 2018, 482, 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. 2018, 20, 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 helicenes" Chem. 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 complex" Organometallics 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 carbon" Chem. 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+ derivatives" Phys. 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. Engl. 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.

2017

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 stars” Chem. 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. Engl. 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.

2016

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 2016, 120, 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) complexes" Theor. Chem. Acc. 2016, 135, 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. 2016, 6, 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. 2016, 135, 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 Pigm. 2016, 134, 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. Chem. 2016, 24, 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 2016, 1, 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 Adv. 2016, 6, 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 2016, 120, 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 2016, 120, 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. 2016, 18, 1772-1775.

123. G. Merino, M. Sola “Celebrating the 150th anniversary of the Kekule benzene structure” Phys. Chem. Chem. Phys. 2016, 18, 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. 2016, 18, 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. 2016, 116, 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. 2016, 6, 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. 2016, 18, 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. 2016, 52, 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. 2016, 22, 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. 2016, 6, 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. 2016, 133, 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. 2016, 18, 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. 2016, 37, 226-236.

2015

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 states” J. Chem. Phys. 2015, 143, 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. 2015, 36, 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 2015, 119, 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. 2015, 5, 11287.

108. J. M. Mercero, A. I. Boldyrev, G. Merino, J. M. Ugalde "Recent developments and future prospects of all-metal aromatic compounds" Chem. Soc. Rev. 2015, 44, 6519-6534.

107. A. Y. Rogachev, M. S. Miao, G. Merino, R. Hoffmann “Molecular CsF5 and CsF2+” Angew. Chem. Int. Ed. 2015, 54, 8275-8278.

106. A. Ramirez-Manzanares, J. Peña, J. M. Azpiroz, G. Merino “A hierarchical algorithm for molecular similarity (H-FORMS)” J. Comput. Chem. 2015, 36, 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. 2015, 17, 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 dimer” Theor. 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, 2015, 4, 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. 2015, 17, 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. 2015, 51, 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. Commun. 2015, 51, 5302-5305.

2014

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 atoms” J. 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 radical” J. Phys. Chem. A 2014, 118, 7776-7781.

93. S. Pan, D. Moreno, G. Merino, P. K. Chattaraj “Stability of the noble gas bound SiH3+ clusters” ChemPhysChem 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- motor” Chem. 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-benzene” Chem. 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 study” J. 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 matters” J. 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 diene” J. 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 sandwiches” Chem. 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 states” J. 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 complexes” J. Phys. Chem. A 2014, 118, 487-494.

2013

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 cells” RSC 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 clusters” Comput. 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 symmetric” Chem. 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 Interpretation” J. 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 perspective” J. 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 Nanotubes” J. 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 lengths” Inorg. Chem. 2013, 52, 2838-2843.

69. J. M. Azpiroz, D. Moreno, A. Ramirez-Manzanares, J. M. Ugalde, G. Merino “Heavy periodane” J. 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 agents” Chem. 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.

2012

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

65. G. Merino, T. Heine “And yet it rotates: The starter for a molecular Wankel motor” Angew. 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 species” Phys. 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 molecules” Phys. 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 systems” Phys. Chem. Chem. Phys., 2012, 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 clusters” Phys. 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 field” Acc. 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) clusters” Chem. Phys. Lett. 2012, 519, 29-33.

2011

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 stars” Phys. 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 analysis” Chem. Comm. 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- rings” Chem. 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 cleavage” J. 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.

2010

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 atom” Chem. Comm. 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 complexes” Dalton 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 bonds” Org. 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. Edit. 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. Letters, 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) stability” J. Mol. Model. 2010, 16, 551-557.

2009

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

33. N. Perez-Peralta, R. Juarez, E. Cerpa, F. M. Bickelhaupt, G. Merino “Bonding of xenon hydrides” J. 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) system” J. 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 stars” J. 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 surfaces” J. 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 ferrocene” Inorg. 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.

2008

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 paths” Chem. 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.

2007

21. R. Islas, E. Chamorro, J. Robles, T. Heine, J. C. Santos, G. Merino “Borazine: To be or not to be aromatic” Struct. 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. Soc., 2007, 129, 15295-15302.

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

18. A. Velazquez, I. Fernandez, G. Frenking, G. Merino “Multimetallocenes: A theoretical study” Organometallics, 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 chemistry” J. 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 molecules” J. Comput. Chem. 2007, 28, 302-309.

1999-2006

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 interactions” J. 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 fields” Chem. 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 hydrocarbons” Org. 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 nanotubes” Small 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 carbon” J. 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 systems” J. Am. Chem. Soc. 2004, 126, 15309-15315.

7. G. Merino, T. Heine, G. Seifert “The induced magnetic field in cyclic molecules” Chem. 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 study” Eur. 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)amine” Eur. J. Inorg. Chem. 1999, 1021-1027.

bottom of page