200. Alvaro Muñoz-Castro, Desmond MacLeod-Carey, Ramiro Arratia-Perez, Relativistic Effects on Dative Carbon-Coinage Metal Bond. Evaluation of NHC-MCl (M=Cu, Ag, Au) from Relativistic DFT. Polyhedron 2020, 197 (2021) 115020.

DOI: 10.1016/j.poly.2021.115020

199. Sílvia Escayola, Albert Poater Alvaro Muñoz-Castro and Miquel Solà. An Unprecedented π-Electronic Circuit Involving an Odd Number of Carbon Atoms in a Grossly Warped Non-Planar Nanographene. Chem. Commun., 2021, Advance Article.

DOI: 10.1039/D1CC00593F


198. Peter Rodríguez-Kessler, Adán Rodríguez-Domínguez, Alvaro Muñoz-Castro. Exploring the Size-Dependent Hydrogen Storage Property on Ti-Doped Bn Clusters. Temperature Controlled H2 Release. Adv. Theory Simul.



197. Hong-Lei Xu, Nikolay V. Tkachenko, Alvaro Muñoz-Castro, Alexander I. Boldyrev, and Zhong-Ming Sun. [Sn8]6--bridged mixed-valence Zn(I)/Zn(II) in {[K2ZnSn8(ZnMes)]24- Inverse Sandwich-Type Cluster Supported by ZnI-ZnI Bond.  Angew. Chem. Int. Ed. 2021, 60, 1 – 7.

DOI: 10.1002/anie.202102578

196. Peter L. Rodríguez-Kessler, Adán R. Rodríguez-Domínguez, and Alvaro Muñoz-Castro, Systematic Cluster Growth: A Structure Search Method for Transition Metal Clusters. Phys. Chem. Chem. Phys., 2021,23, 4935-4943.

DOI: 10.1039/D0CP06179D

195. Cong-cong Shu, Lei Qiao, Alvaro Muñoz-Castro, Zhong-Ming Sun. [As3M(As3Pb3)]3- (M= Nb, Ta): Ternary Heterometallic Clusters with Electron-Deficient Transition Atoms and Aromatic [Pb3]2-. Chin. J. Chem. 2021.

DOI: 10.1002/cjoc.202100161  

194. Lei Qiao, Dandan Chen, Jun Zhu, Alvaro Muñoz-Castro, Zhong-Ming Sun. [Bi6Mo3(CO)9]4−: A multiple local σ-aromatic cluster containing distorted Bi6 triangular prism. Chem. Commun., 2021, Advance Article.

DOI: 10.1039/D1CC00734C

193. Peter L. Rodríguez-Kessler, Adán R. Rodríguez-Domínguez, and Alvaro Muñoz-Castro. On the Structure and Reactivity of PtnCun (n = 1-7) Alloy Clusters. Phys. Chem. Chem. Phys., 2021, Advance Article.

DOI: 10.1039/D1CP00379H

192. Rafael Lingas, Nickolas D. Charistos and Alvaro Muñoz-Castro. Aromaticity in ortho and meta 8-cycloparaphenylene dications: An induced magnetic field analysis with localized and delocalized orbitals. Chem.Phys. Chem. 2021, 22, 1–12.

DOI: 10.1002/cphc.202100057


191. Jiang Wu, Anurag Noonikara-Poyil, Alvaro Muñoz-Castro, H. V. Rasika Dias, Gold(I) Ethylene complexes supported by electron rich scorpionates. Chem. Commun., 2021,57, 978-981.

DOI: 10.1039/D0CC07717H


190. Ahmed H. Elashkar, Devaborniny Parasar, Alvaro Muñoz-Castro, Cara M. Doherty, Matthew G. Cowan, H. V. Rasika Dias, Isolable 1-butene copper(I) complexes and 1-butene/butane separation using structurally adaptable copper pyrazolates. ChemPlusChem. 2021, 86, 364-372.

DOI: 10.1002/cplu.202000694


189. Dandan Chen, Dariusz W. Szczepanik, Jun Zhu, Alvaro Muñoz-Castro, Miquel Sola Aromaticity Survival in Hydrofullerenes: The Case of C66H4 with its π-Aromatic Circuits. Chem. Eur. J. 2020, 27, 802-808.

DOI: 10.1002/chem.202004322

188. Cristina A. Barboza, Adrian Gambetta, Ramiro Arratia-Perez, Peter L. Rodriguez-Kessler, Alvaro Muñoz-Castro, Desmond MacLeod-Carey. Structural, Electronic and Magnetic Properties of Copper(I) Cubic Clusters. Polyhedron, 2021, 195, 114878.

DOI: 10.1016/j.poly.2020.114878.


187. Renato P. Orenha, Glaucio R. Nagurniak, Matheus C. Colaço, Giovanni F. Caramori, Maurício J. Piotrowski, Aluno Mauricio, Alvaro Muñoz–Castro, Breno de Almeida Silva, Benjamim José Esteves, and Renato L. T. Parreira. The Simultaneous Recognition Mechanism of Cations and Anions from Macrocyclic–Iodine Structures: Insights from Dispersion corrected–DFT Calculations. Phys. Chem. Chem. Phys. 2021, 195, 114878.

DOI: 10.1039/D0CP04291A


186. Alexandre Osmar Ortolan,   Giovanni Finoto Caramori,   Renato Luis Tame Parreira,   Renato Pereira Orenha,   Alvaro Muñoz-Castro  and  Gernot Frenking. Bonding Situation In Heteromultimetallic Carbonyl Complexes. Dalton. Trans., 2020, 49, 16762-16771.

DOI: 10.1039/D0DT02916E


185. Giovanni F. Caramori, Ina Østrø, Alexandre O. Ortolan, Glaúcio R. Nagurniak, Vitor M. Besen, Alvaro Muñoz-Castro, Renato P. Orenha, Renato L. T. Parreira, and Sérgio E. Galembec. The Usefulness of Energy Decomposition Schemes to rationalize Host-Guest Interactions. Dalton. Trans. 2020, 49, 17457-17471.

DOI: 10.1039/D0DT03518A


184. Alvaro Muñoz-Castro, Guocang Wang, Tharun Teja Ponduru, H. V. Rasika Dias. Synthesis and Characterization of N-Heterocyclic Carbene-M∙∙∙OEt2 Complexes (M = Cu, Ag, Au).  Analysis of Solvated Auxiliary-Ligand Free [(NHC)M]+ Species. Phys. Chem. Chem. Phys. 2021, 23, 1577-1583.

DOI: 10.1039/D0CP05222A


183. P. L. Rodríguez-Kessler, A. R. Rodríguez-Domínguez, Desmond MacLeod Carey, Alvaro Muñoz-Castro. Structural characterization, reactivity, and vibrational properties of silver clusters: A new global minimum for Ag16. Phys. Chem. Chem. Phys. 2020, 22, 27255-27262.

DOI: 10.1039/D0CP04018E

182. Qi Wang, Jean-François Halet, Samia Kahlal, Alvaro Muñoz-Castro and Jean-Yves Saillard. Electron count and electronic structure of bare icosahedral Au32 and Au33 ionic nanoclusters and ligated derivatives. Stable models with intermediate superatomic shell fillings. Phys. Chem. Chem. Phys. 2020, 22, 20751-20757. DOI: 10.1039/D0CP03735D

181. Jianyu Wei, Jean-François Halet, Samia Kahlal, Jean-Yves Saillard and Alvaro Muñoz-Castro. Towards the Formation of N-Heterocyclic Carbene-Protected Gold Clusters of Various Nuclearities. A Comparison with their Phosphine-Protected Analogs from DFT Calculations. Inorg. Chem.,  2020, 59, 20, 15240–15249

DOI: 10.1021/acs.inorgchem.0c02219

180. Hong-Lei Xu, Ivan A. Popov, Nikolay V. Tkachenko, Zi-Chuan Wang, Alvaro Muñoz-Castro, Alexander I. Boldyrev, and Zhong-Ming Sun. σ-Aromaticity-Induced Stabilization of Heterometallic Supertetrahedral Clusters [Zn6Ge16]4– and [Cd6Ge16]4–. Angew. Chem. Int. Ed. 2020. 59, 17286-17290.

DOI: 10.1002/anie.202008276


179. On the 13C-NMR Chemical Shift Anisotropy (CSA) Patterns and Aromatic Character in Strained Fullerenes. Computational Analysis of D6h/D2d-C36 Fullerene. Int. J. Quant. Chem. 2021, 121, e26437.

DOI: 10.1002/qua.26437


178. Maksim Kulichenko, Nikita Fedik, Anna Monfredini, Alvaro Muñoz-Castro, Davide Balestri, Alexander I. Boldyrev, Giovanni Maestri. “Bottled” doubly aromatic trinuclear [Pd2Ru]+ complexes. Chem. Sci., 2021, 2021,12, 477-486.

 DOI: 10.1039/D0SC04469E


177. Ai-Min Li, Yi Wang, Peter Zavalij, Fu Chen, Alvaro Muñoz-Castro, and Bryan W. Eichhorn. [Cp*RuPb11]3– and [Cu@Cp*RuPb11]2–: Centered and Non-Centered Transition-Metal Substituted Zintl Icosahedra. Chem. Comm., 2020, 56, 10859-10862.

DOI: 10.1039/D0CC03656K


176. P. L. Rodríguez-Kessler, A. R. Rodríguez-Domínguez, J. A. Morato-Márquez, Filiberto Ortiz-Chi,  Desmond MacLeod Carey, Alvaro Muñoz-Castro. On the Search of Small Cu-Ru Atomically Precise Superatoms. Cu10Ru Cluster as a Stable 18-ve Endohedral Structure Chem. Phys. Lett. 2020, 754, 137721.

DOI: 10.1016/j.cplett.2020.137721


175. Alvaro Muñoz-Castro and R. Bruce King. Th@C86, Th@C82, Th@C80, and Th@C76. Role of Thorium Encapsulation in Determining Spherical Aromatic and Bonding Properties on Medium-Sized Endohedral Metallic Fullerenes. Phys. Chem. Chem. Phys. 2020, 22, 23920-23928.

DOI: 10.1039/D0CP03784B

174. Hong-Lei Xu, Nikolay V. Tkachenko, Zi-Chuan Wang, Wei-Xing Chen, Lei Qiao, Alvaro Muñoz-Castro, Alexander I. Boldyrev & Zhong-Ming Sun. A Sandwich Type Cluster Containing Ge©Pd3 Interlayer Flanked by Aromatic Nonagermanide Caps. Nat. Comm., 2020, 11, 5286.

DOI: 10.1038/s41467-020-19079-z


173. Ina ­Ostrom, Alexandre O. Ortolan, Giovanni F. Caramori, Mark Mascal, Alvaro Muñoz-Castro and Renato L. T. Parreira. In Silico Design of Cylindrophanes: The Role of Functional Groups in a Fluoride Selective Host. ChemPhysChem. 2020,21  1989-2005.

DOI: 10.1002/cphc.202000321


172. José Aminadat Morato-Márquez; Srinivas Godavarthi; Claudia G. Espinoza-González; J. Gilberto Torres-Torres; A. R. Rodríguez-Domínguez; Alvaro Muñoz-Castro; Peter L. Rodríguez-Kessler. Structural Characterization and Electronic Properties of Ru-Doped Cun (n = 1−12) Clusters. Chem. Phys. Lett. 2020, 754,  137677.

DOI: 10.1016/j.cplett.2020.137677


171. G Naaresh Reddy, Rakesh Parida, Alvaro Muñoz-Castro and Santanab Giri. Doped Deltahedral Organo-Zintl Superalkali Cations., 2020, 759, 137952.

DOI: 10.1016/j.cplett.2020.137952


170. Peter L. Rodríguez-Kessler, Nickolas D. Charistos, R. Bruce King, Alvaro Muñoz-Castro, On the Formation of Spherical Aromatic Endohedral Buckminsterfullerene. Evaluation of M@C60 (M=Cr, Mo, W) From Relativistic DFT Calculations. Phys. Chem. Chem. Phys. 2020, 22, 14268-14275.

DOI: 10.1039/D0CP02475A


169. Éder H. da Silva, Renato P. Orenha, Alvaro Muñoz‐Castro, Giovanni Finoto Caramori, Matheus Cachoeira Colaço, and Renato L. T. Parreira. Theoretical Study of Chloride Complexes with Hybrid Macrocycles. New J. Chem., 2021, 45, 463-470.

DOI: 10.1039/D0NJ05234E


168. Glaucio Régis Nagurniak,   Maurício Jeomar Piotrowski,   Alvaro Muñoz-Castro,   Renato Luis Tame Parreira,   João Baptista S. Cascaldi  and  Giovanni Finoto Caramori. What is the driving force behind molecular triangles and its guests? A quantum chemical perspective at Host-Guest interactions. Phys. Chem. Chem. Phys. 2020, 22, 19213-19222.

DOI: 10.1039/D0CP01821J

167. Desmond MacLeod Carey, Peter L. Rodríguez‐Kessler, Alvaro Muñoz-Castro. Visualizing NMR-shielding Effect in Fullerene-ZnPc Aggregates. Characteristic Patterns of ZnP-Based Hosts and Encapsulation Nature From DFT Calculations. . Int. J. Quant. Chem. 2021, 121, e26500.

DOI: 10.1002/qua.26500


166. Nickolas Charistos, Alvaro Muñoz-Castro. Induced Magnetic Field in sp-Hybridized Carbon Rings: Analysis of Double Aromaticity and Antiaromaticity in Cyclo[2n]carbon Allotropes. Phys. Chem. Chem. Phys., 2020, 22, 9240-9249.

DOI: 10.1039/D0CP01252A


165. [Cover] Alvaro Muñoz-Castro. Interplay Between Planar and Spherical Aromaticity. Shielding Cone Behavior in Dual Planar-Planar, Planar-Spherical and Spherical-Spherical Aromatics. Chem. Phys. Chem., 2020, 21, 1384-1387.

DOI: 10.1002/cphc.202000322

164. Desmond MacLeod-Carey, Alvaro Muñoz-Castro. Evaluation of C60 and C70 Analogs Bearing Cyclo‐meta‐Phenylene Faces as Improved devices for Polymer: Fullerene solar cells from DFT Calculations. Dyes and Pigments. 2021, 184, 108782.

DOI: 10.1016/j.dyepig.2020.108782


163. Peter Rodríguez-Kessler, Pedro Alonso-Dávila, Jorge Barroso, Alvaro Muñoz-Castro, Faustino Aguilera-Granja, Adán Rodríguez-Domínguez, Structural, Electronic and Catalytic Properties of Bimetallic PtnAgn (n = 1-7) Clusters" J. Alloys Compd., 2020, 845, 155897.

DOI: 10.1016/j.jallcom.2020.155897


162. Rakesh Parida; G Naaresh Reddy; Edison Osorio; Alvaro Muñoz-Castro; Sukanta Mondal, Santanab Giri. Unique Magnetic Shielding and Bonding in Pnicogen Nortricyclane Zintl Clusters. Chem. Phys. Lett., 2020, 749, 137414.

DOI: 10.1016/j.cplett.2020.137414


161. Juan F.  Torres, Nestor J.  Bello-Vieda,  Mario A.  Macias,  Renato Rabelo,  Francisco Lloret,  Alvaro Muñoz-Castro and  John Hurtado. Intermolecular Interaction Energies and Magnetic Properties of Spin-isolated Multinuclear Cu(II) Complexes. Acta Cryst. B., 2020, B76, 166-176.

DOI: 10.1107/S2052520620001225


160. Z.-H. Wang, N. Tkachenko, L. Qiao, E. Matito, Alvaro Muñoz-Castro, A. Boldyrev, Z. Sun, All-Metal σ-Antiaromaticity in Dimeric Cluster Anion {[CuGe9(Mes)]2}4-. Chem. Comm. 2020,

DOI: 10.1039/D0CC02525A

159.  Nikolay V. Tkachenko, Xiang-Wen Zhang, Lei Qiao, Cong-Cong Shu, Alvaro Muñoz-Castro, Zhong-Ming Sun, Alexander I. Boldyrev.. Spherical aromaticity of all-metal [Bi@In8Bi12]3-/5- clusters. Chem. Eur. J. 2020. DOI: 10.1002/chem.201905264


158. Ai-Min Li, Ph.D; Yi Wang; Domonique O Downing; Fu Chen; Peter Y Zavalij, Alvaro Muñoz-Castro, Bryan W Eichhorn. Endohedral Plumbaspherenes of the Group 9 Metals: Synthesis, Structure and Properties of the [M@Pb12]3-​ (M = Co, Rh, Ir) Ions. Chem. Eur. J. 2020.

DOI: 10.1002/chem.201905451

157. Maksim Kulichenko, Nikita Fedik, Alexander Boldyrev, Alvaro Muñoz-Castro. Expansion of aromaticity magnetic criteria on multi-layer structures. Magnetic response and spherical aromaticity of Matryoshka-like [Sn@Cu12@Sn20]12- cluster. Chem. Eur. J. 2020.

DOI: 10.1002/chem.201905088


156. Alvaro Muñoz-Castro. Triple 1D≡1D Superatomic Bonding. Au22(dppp)6 as a Π4- and Δ2-Triply Bonded Cluster Based on Au11 Assembled Units. Phys. Chem. Chem. Phys. 2020.

DOI: 10.1039/C9CP05790K


155. Renato Pereira Orenha, Nelson Henrique Morgon, Julia Contreras–García, Graziele Cappato Guerra Silva, Glaucio Régis Nagurniak, Maurício Jeomar Piotrowski, Giovanni Finotto Caramori, Alvaro Muñoz-Castro and Renato Luis Tame Parreira. How the Acidic Milieu Interferes in the Capability of Ruthenium Nitrosyl Complexes to Release Nitric Oxide. New. J. Chem. 2020.

DOI: 10.1039/C9NJ04643G


154. Chandrakanta Dash, Guocang Wang, Alvaro Muñoz-Castro, Tharun T. Ponduru, Adway O. Zacharias, Muhammed Yousufuddin, H. V. Rasika Dias. Organic azide, and auxiliary ligand free complexes of coinage metals supported by N-heterocyclic carbenes. Inorg. Chem. 2020,  

DOI: 10.1021/acs.inorgchem.9b02771


153. Nikita Fedik, Alexander Boldyrev and Alvaro Muñoz-Castro. Aromatic Character of [Au13]5+ and [MAu12]4+/6+ (M=Pd,Pt) Core in Ligand Protected Gold Nanoclusters. Interplay Between Spherical and Planar σ-Aromatics. Phys. Chem. Chem. Phys. 2019, 21, 25215-25219.

DOI: 10.1039/C9CP04477A

152: Johanna Camacho Gonzalez, Sukanta Mondal, Fernanda Ocayo, Raul Guajardo Maturana, and Alvaro Muñoz-Castro. Nature of C60 and C70 Fullerene Encapsulation in a Porphyrin-and Metalloporphyrin-Based Cage. Insights from Dispersion Corrected DFT Calculations. Int. J. Quant. Chem. 2019.

DOI: 10.1002/qua.26080

151:Cristian Linares-Flores, Macarena Rojas, Ramiro Arratia-Perez, Alvaro Muñoz-Castro and Raul Guajardo Maturana. Role of Donor-Acceptor Functional Groups in N3P3 Cyclic-Triphosphazene Backbone. Unraveling Bonding Characteristics from Natural Orbitals Within an ETS-NOCV Scheme. Int. J. Quant. Chem. 2019.

DOI: 10.1002/qua.26057

150: Mesías Orozco-Ic, Jorge Barroso, Nickolas D. Charistos, Alvaro Muñoz-Castro, and Gabriel Merino. Consequences of the curvature on the induced magnetic field: Case of helicenes. Chem. Eur. J. 2020. 26, 326-330. DOI: 10.1002/chem.201904390

149: Constanza Gonzalez Quintana, Fernanda Ocayo, Raul Guajardo Maturana, John J. Hurtado, Alvaro Muñoz-Castro. "Nature of Mercury Inclusion in Intermediate 6-ve [M@Au8Hgx(PPh3)8]q (M = Au, Pd, Pt; x= 0-2) Protected Gold Superatoms. Insights from Relativistic DFT Calculations".

Int. J. Quant. Chem., 2019.

DOI: 10.1002/qua.26068

148: Desmond MacLeod Carey, Alvaro Muñoz-Castro. "Evaluation of N-Heterocyclic Carbene Counterparts of Classical Gold Clusters; Bonding Properties of Octahedral CAu6, Icosahedral Au13Cl2, and Bi-icosahedral Au25Cl2 Cores from Relativistic DFT Calculations".

J. Phys. chem. C, 2019, 123, 12466-12473. 

DOI: 10.1021/acs.jpcc.9b01254

147: Nelson Nuñez-Dallos, Alvaro Muñoz-Castro, Mauricio Fuentealba, Edwin G. Perez, John J. Hurtado. "Facile synthesis of a luminescent copper(I) coordination polymer containing a flexible benzotriazole-based ligand: an effective catalyst for three-component azide-alkyne cycloaddition". Inorg. Chim. Acta, 2019, 498. 

DOI: 10.1016/j.ica.2019.119136

146: [Invited Quitel 2018 Issue] Johanna Camacho, Alvaro Muñoz-Castro. "Shielding Cone Behavior in the Spherically Aromatic He@C60 6-. Original of the Record for the Most Shielded Encapsulated 3He Nucleus and Comparison to He@C70 6-". J. Mol. Mod., 2019. DOI: 

145: Nickolas D. Charistos, Alvaro Muñoz-Castro. "Double aromaticity of B40 Fullerene: Induced magnetic field analysis of π and σ  delocalization in boron cavernous structure".

Phys. Chem. Chem. Phys., 2019, 21, 20232-20238. 

DOI: 10.1039/C9CP04223G

144: Franck Gam, Samia Kahlal, Ramiro Arratia-Perez, Jean-Yves Saillard, Alvaro Muñoz-Castro. "Stabilizing heteroatom- centered 16- vertex group 11 tetrahedral architectures: Bonding and structural considerations towards versatile endohedral species".

Int. J. Quant. Chem., 2019. 

DOI: 10.1002/qua.26038

143: Amr A Attia, Adrian Branzanic, Alvaro Muñoz-Castro, Alexandru Lupan, R. Bruce King. "Cationic Gold Clusters with Eight Valence electrons: Possible Spherical Aromatic Systems with Sigma Holes". Phys. Chem. Chem. Phys., 2019, 21, 17779-17785. 

DOI: 10.1039/C9CP03440D

142: Daniela Fonseca, Sandra M. Leal-Pinto, Martha V. Roa-Cordero, José D. Vargas, rika M. Moreno-Moreno, Mario A. Macías, Leopoldo Suescun, Alvaro Muñoz-Castro, John J. Hurtado. "Inhibition of C. albicans Dimorphic Switch by Cobalt(II) Complexes with Ligans Derived from Pyrazoles and Dinitrobenzoate: Synthesis, Characterization and Biological Activity".

Int. J. Mol. Sci., 2019, 20, 3237. 

DOI: 10.3390/ijms20133237

141: Shinji Toyota, Yuta Yamamoto, Kan Wakamatsu, Eiji Tsurumaki, Alvaro Muñoz-Castro. "Nano-Saturn with an Ellipsoidal Body: Anthracene Macrocyclic Ring-C70 Complex." 

Bull. Chem. Soc. Jpn, 2019, 92, 1721-1728. 

DOI: 10.1246/bcsj.20190133

140: Alvaro Muñoz-Castro. "Potential of N-Heterocyclic Carbene Derivatives from Au13(dppe)5Cl2 Gold Superatoms. Evaluation of Electronic, Optical and Chiropatical Properties from Relativistic DFT." Inorg. Chem. Front, 2019, 6, 2349-2358. 

DOI: 10.1039/C9QI00513G

139: [Backcover] Alvaro Muñoz-Castro. "Single, Double and Triple Intercluster Bons. Analyses of M2Au36(SR)24 (M = Au, Pd, Pt) as 14-, 12- and 10-ve Superatomic Molecules." 

Chem. Comm., 2019, 55, 7307-7310. 

DOI: 10.1039/C9CC02970B

138: Alvaro Muñoz-Castro. "On the Ligand-Core Inteaction in Ligand-Protected Gold Superatoms. Insights from Au(XR)18 ( = S, Se, Te) via Relativistic DFT Calculations." 

Phys. Chem. Chem. Phys., 2019, 21, 13022-13029. DOI: 10.1039/C9CP02077B

137: Mesias Orozco-Ic, Albeiro Restrepo, Alvaro Muñoz-Castro, Gabriel Merino. "Molecular Helmholtz coils". J. Chem. Phys., 2019.  151, 014102.

 DOI: 10.1063/1.5094547

136: [Cover] Devaborniny Parasar, Naleen B. Jayaratna, Alvaro Muñoz-Castro, Allison E. Conway, Pavel K. Mykhailiuk, H. V. Rasika Dias. "Carbonyl complexes of cooper (I) stabilized by bridging fluorinated pyrazolates and halide ions". Dalton Trans., 2019, 48, 6358-6371. 

DOI: 10.1039/C9DT00486F

135: Nickolas D Charistos, Alvaro Muñoz-Castro, M.P. Sigalas. "The pseudo-π model of the Induced Magnetic Field: Fast and Accurate Visualization of Shielding and Deshielding Cones in Planar Conjugated Hydrocarbons and Spherical Fullerenes". Phys. Chem. Chem. Phys., 2019, 21, 6150-6159. 

DOI: 10.1039/C9CP00836E

134: Ximena Zarate, Desmond MacLeod Carey, Alvaro Muñoz-Castro, Eduardo Schott. "Understanding the Aromaticity of C6X6 (X = H, F, Cl, Br, I). Insights from Differente Theoretical Criteria". Chem. Phys. Lett., 2019, 720, 52-57. 

DOI: 10.1016/j.cplett.2019.01.058

133: [Book Chapter] Alvaro Muñoz-Castro, Dayan Paez-Hernandez, Ramiro Arratia-Perez. "Rhenium hexanuclear clusters: Bonding, Spectroscopy and Applications of Molecular Chevrel Phases.". Struct. & Bond, 2019, 1-15.

DOI: 10.1007/430_2019_34

132: Franck Gam, Samia Kahlal, Ramiro Arratia-Perez, Jean- Yves Saillard, Alvaro Muñoz-Castro. "Potential to Stabilize 16-vertex Tetrahedral Coinage-Metal Cluster Architectures Related to that of Au20." Phys. Chem. Chem. Phys, 2019, 21, 8428-8433. 

DOI: 10.1039/C9CP00639G

131: Nickolas D. Charistos, Peng Jin, Alvaro Muñoz-Castro. "Aromatic Character of Oh-C24-N24. A Cavernous Nitride Fullerene Bearing N4-Macrocyle Motifs."  

J. Quant. Chem, 2019, 119, e25919. 

DOI: 10.1002/qua.25919

130: Alan Miralrio, Alvaro Muñoz-Castro, R. Bruce King, Luis enrique Sansores. "M@C50 as Higher Intermediates towars Large Endohedral Metallofullerenes: Theoretical Characterization, Aromatic and Bonding Properties from Relativistic DFT Calculations."  

J. Phys. Chem C, 2019. 

DOI: 10.1021/acs.jpcc.8b08789

129: Pengfei Ai, Matteo Mauro, Andreas A. Danopoulos, Alvaro Muñoz-Castro, Pierre Braunstein. "Dual Emission of a Cyclic Hexanuclear Gold(I) Complex. Interplay between Au3 and Au2 Ligand-Supported Luminophores."  J. Phys. Chem C, 2019, 123, 915. 

DOI: 10.1021/acs.jpcc.8b10190

128: Franck Gam, Ramiro Arratia-Perez, Samia Kahlal, Jean-Yves Saillard, Alvaro Muñoz-Castro. "Symmetry lowering by cage doping in spherical superatoms: Evaluation of electronic and optical properties of 18-electron W@Au12Ptn (n= 0-4) superatomic clusters from relativistic DFT calculations." Int. J. Quant. Chem, 2019, e25827. 

DOI: 10.1002/qua.25827

127: Alexander O. Ortolan, Nicholas D. Charistos, Raul Guajardo-Maturana, Carolina Olea Ulloa, Giovanni F. Caramori, Renato L. T. Parreira, Alvaro Muñoz-Castro. "On the cation-π capabilities of small all sp2- carbon host structure. Evaluation of [6.8]3cyclacene from relativistic DFT calculations." Int. J. Quant. Chem, 2019, 114, e25811. 

DOI: 10.1002/qua.25811


126: [Review] Desmond Macleod-Carey, Giovanni F. Caramori, Raul Guajardo Maturana, Dayan Paez- Hernandez, Alvaro Muñoz-Castro and Ramiro arratia-Perez. "Advances in Bonding and Properties of Inorganic systems from Relativistic Calculations in Latin America"

Int. J. Quant. Chem, 2019, 119, e25777. 

DOI: 10.1002/qua.25777

125: [Review] Alfredo Tlahuice-Flores, Alvaro Muñoz-Castro. "Bonding and Properties of Superatoms. Analogs to Atom and Moleculs and Related Concepts From Superatomic Clusters." Int. J. Quant. Chem, 2019, 119, e25756. 

DOI: 10.1002/qua.25756

124: Gabriel Merino, Alvaro Muñoz-Castro, Marco Nascimiento, Alberto Vela. "Theoretical chemistry in Latin America" . Int. J. Quant. Chem, 2019, 119, e25756. 

DOI: 10.1002/qua.25852

123: Alan Miralrio, Luis E. Sansores, R. Bruce King, Alvaro Muñoz-Castro. "C50Cl10, a planar aromatic fullerene. Computational study of 13C-NMR chemical shift anisotropy patterns and aromatic properties" Phys, chem. chem. Phys., 2018, 20, 26325.

DOI: 10.1039/C8CP04938F

122: Carolina Olea Ulloa, Miguel Ponce-Vargas, Alvaro Muñoz-Castro. "Formation of Coinage-Metal···Fullerene Adducts. Evaluation of the Interaction Nature between Triangular Coinage Metal Complexes (M3 = Cu, Ag and Au) and C60 through Relativistic Density Functional Theory Calculations."  J. Phys. Chem. C, 2018, 122, 25110. 

DOI: 10.1021/acs.jpcc.8b08417

121: Carolina Olea Ulloa, Miguel Ponce-Vargas, Alvaro Muñoz-Castro. "Nature of cucurbituril-halogen encapsulation. Structural and interaction energy consideration in the X2@CB[n] (X= Cl, Br, I, n = 6, 7, 8) from relativistic DFT calculations."

Phys. Chem, Chem. Phys., 2018, 20, 29325. 

DOI: 10.1039/C8CP04936J

120: Ricardo A. Murcia, Sandra M. Leal, Martha V. Roa, Edgar Nagles, Alvaro Muñoz-Castro, John J. Hurtado. "Development of Antibacterial and Antifungal Triazole Chromium (III) and Cobalt (II) Complexes: Synthesis and Biological Activity Evaluations." 

Molecules, 2018, 23, 2013. 

DOI: 10.3390/molecules23082013

119: Sukanta Mondal, Pallavi Sarkar, Alvaro Muñoz-Castro. "Planar ten-membered 10-π-electron aromatic (CH)5(XH)5 {X=Ge, Sn} systems". J. Mol Model, 2018, 24, 264. 

DOI: 10.1007/s00894-018-3797-2

118. Juan F. Torres, Nestor J. Bello-Vieda, Mario A. Macías, Alvaro Muñoz-Castro, Carlos Rojas-Dotti, José Martínez-Lillo, John Hurtado. Water Dissociation of a Dinuclear bis(3,5‐dimethylpyrazolyl)methane Copper(II) Complex. X‐ray Structure, Magnetic Properties and Characteristic Absorption of the (CuN2Cl2)2 Core. Eur. J. Inorg. Chem. 2018, 37, 3644-361.

DOI: 10.1002/ejic.201800478

117: Alexandre O. Ortolan, Giovanni F. Caramori, Renato L. T. Parreira, Alvaro Muñoz-Castro. "Helicenes as Molecular Tweezers in the Formation of Cation-p Complexes. Bonding and Circular Dichroism Properties from Relativistic DFT Calculations".

ChemPhysChem, 2018. 

DOI: 10.1002/cphc.201800470

116: [Review] Alfredo Tlahuice-Flores, Alvaro Muñoz-Castro. "Bonding and Properties of Superatoms. Analogs to Atoms and Molecules and Related Concepts From Superatomic Clusters". Int. J. Quant. Chem. 2018, 

DOI: 10.1002/qua.25508


DOI: 10.1021/acs.jpcc.8b03360

114. Alvaro Muñoz-Castro and Jean-Yves Saillard. [Au12(SR)6]2‐, As Smaller 8‐electron Gold Nanocluster Retaining an SP3‐core. Evaluation of Bonding and Optical Properties from Relativistic DFT Calculations. ChemPhysChem, 2018, 19, 1846-1851. 

DOI: 10.1002/cphc.201800088


113. Desmond MacLeod Carey and Alvaro Muñoz-Castro, Au11Re: A Hollow or Endohedral Binary Cluster?. Chem.. Phys. Lett. 2018, 701, 30-33. DOI: 10.1016/j.cplett.2018.04.038


112. Nickolas D. Charistos, Alvaro Muñoz-Castro. Induced Magnetic Field of Fullerenes. Role of - and - contributions to Spherical Aromatic, Non-Aromatic and Antiaromatic Character in C60q (q = +10, 0, -6, -12), and Related Alkali-Metal Decorated Building Blocks, Li12C60 and Na6C60. J. Phys. Chem. C, 2018. 122, 9688-9698. DOI: 10.1021/acs.jpcc.8b02419

111: Francisca Claveria-Cadiz, Ramiro Arratia-Perez, Raúl Guajardo-Maturana, Alvaro Muñoz-Castro. "Survey of Short and Long Cuprophilic d10-d10 Contacts for Tetranuclear Copper Clusters. Understanding of Bonding and Ligand Role from Planar Superatom Perspective".

New. J. Chem. 2018, 

DOI: 10.1039/c8nj00698a

110. Franck Gam, Ramiro Arratia-Perez, Samia Kahlal, Jean-Yves Saillard and Alvaro Muñoz-Castro. [M16Ni24(CO)40]4-: "Coinage Metal Tetrahedral Superatoms as Useful Building Blocks Related to Pyramidal Au20 cluster (M = Cu, Ag, Au). Electronic and Bonding Properties from Relativistic DFT Calculations". J. Phys. Chem. C, 2018, 122,4723-4730. 

DOI: 10.1021/acs.jpcc.8b00227

109. Nestor J. Bello-Vieda, Homero F. Pastrana, Manuel F. Garavito, Alba G. Ávila, Adriana M. Celis, Alvaro Muñoz-Castro, Silvia Restrepo and John J. Hurtado. "Antibacterial Activities of Azole Complexes Combined with Silver Nanoparticles." Molecules 2018, 23, 361.

DOI: 10.3390/molecules23020361

108. Alvaro Muñoz-Castro. "Local and Global Aromaticity in a Molecular Carbon Nanobelt. Insights from Magnetic Response Properties in Neutral and Charged Species"

Phys. Chem. Chem. Phys. 2018,20, 3433-3437. 

DOI: 10.1039/C7CP08323H

107. Glaucio R. Nagurniak, Giovanni F. Caramori, Alvaro Muñoz-Castro, Renato L. Perreira, Éder H. da Silva, "The Ability of Ex2Box4+ to Interact with Guests Containing π-Electron-Rich and π-Electron-Poor Moieties".Int. J. Quant. Chem. 2018.

DOI: 10.1002/qua.25607

106. Alvaro Muñoz-Castro, "Fulfilling the 2(N+1)2 Hirsch rule in Smaller Hollow Fullerenes. Evaluation of Long-Range Magnetic Behavior and NMR Patterns of C28, C284-, C24N4 and C28H4". Int. J. Quant. Chem. 2018, 113, e25645. 

DOI: 10.1002/qua.25645 

105. Alan Miralrio, Alvaro Muñoz-Castro, R. Bruce King, Luis Enrique, "Sansores. On the Intermediates for Larger Endohedral Metallofullerenes: Theoretical Characterization of M@C44 Species". J. Phys. Chem. C. 2018, 122, 798–807.

DOI: 10.1021/acs.jpcc.7b07995 

104. Nestor J. Bello-Vieda, Ricardo A. Murcia, Alvaro Muñoz-Castro, Mario A. Macías, John J. Hurtado. "Metals complexes containing 1,3-phenylenebis((1H-1,2,4-triazol-1-yl)methanone) ligands: Synthesis and є-caprolactone polymerization behavior". Molecules 2017, 22, 1860.

DOI: 10.3390/molecules22111860


103. Nuñez-Dallos, Natalia Lopez-Barbosa, Alvaro Muñoz-Castro, Desmond Mac-Leod Carey, Assunta De Nisi, Magda Monari, Johann F. Osma and John Hurtado. "A new Copper(I) coordination polymer from 2,6-bis(1H-benzotriazol-1-ylmethyl)pyridine: synthesis, characterization, and use as additive in  transparent submicron UV filters".

J. Coord. Chem. 2017.

DOI: 10.1080/00958972.2017.1393072


102. Alvaro Muñoz-Castro, R. Bruce King, Formation of Spherical Aromatic Endohedral Metallic Fullerenes. Evaluation of Magnetic Properties of M@C28 (M = Ti, Zr and Hf) from DFT calculations. Inorg. Chem. 2017, 56, 15251-15258. 

DOI: 10.1021/acs.inorgchem.7b02611

101. Fahri Alkan, Alvaro Muñoz-Castro, "Christine Aikens, Relativistic DFT Investigation of Electronic Structure Effects Arising from Doping the Au25 Nanocluster with Transition Metals.

Nanoscale", 2017, 9, 15825-15834. 

DOI: 10.1039/C7NR05214F

100. Luis G. Perla, Alvaro Muñoz-Castro, and Slavi C. Sevov. "Eclipsed- and Staggered-[Ge18Pd3{EiPr3}6]2– (E = Si, Sn): Positional Isomerism in Deltahedral Zintl Clusters",

J. Am. Chem. Soc. 2017, 139,  15176-15181.

 DOI: 10.1021/jacs.7b08562

99. Alvaro Muñoz-Castro. "A Superatomic Molecule under the Spin-Orbit Coupling. Insights from the Electronic Properties in the Thiolate-Protected Au38(SR)24 Cluster". Int. J. Quant. Chem. 2017. 

DOI: 10.1002/qua.25508

98. Alvaro Muñoz-Castro, Ivan A. Popov  and  Alexander Boldyrev. "Long-Range Magnetic Response of Toroidal Boron Structures: B16 and [Co@B16]−/3− Species". Phys. Chem. Chem. Phys. 2017.

DOI: 10.1039/C7CP04158F

97. Alexandre O. Ortolan,  Giovanni F. Caramori,  F. Matthias Bickelhaupt,  Renato L. T. Parreira,  Alvaro Muñoz-Castro  and  Tapas Kar. " How the Electron-Deficient Cavity of Heterocalixarenes Recognizes Anions. Insights from Computation". Phys. Chem. Chem. Phys. 2017,  DOI: 10.1039/C7CP03925E

96. Nickolas D. Charistos, Anastasios G. Papadopoulos, Thomas A. Nikopoulos, Alvaro Muñoz-Castro, Michael P. Sigalas. "Canonical Orbital Contributions to the Magnetic Fields Induced by Global and Local Diatropic and Paratropic Ring Currents". J. Comput. Chem. 2017.

DOI: 10.1002/jcc.24917

95. Franck Gam, Dayan Paez-Hernandez, Ramiro Arratia-Perez, C. W. Liu, Samia Kahlal, Jean-Yves Saillard, A. Muñoz-Castro. "Coinage Metal Superatomic Cores. Insights into their Intrinsic Stability and Optical Properties from Relativistic DFT Calculations".

Chem. Eur. J. 2017, 23, 11330-11337. 

DOI: 10.1002/chem.201701673

94. F. Murillo, A. Vargas-Caamal, S. Pan, J. L. Cabellos, M. Mora-Fonz, A. Muñoz-Castro, A. Restrepo, G. Merino. Does H4SO5 exist?. Phys. Chem. Chem. Phys. 2017.

DOI: 10.1039/C7CP01328K

93. J. Hurtado, L. Ibarra, D. Yepes, P. García-Huertas, M. A. Macías, O. Triana-Chavez, E. Nagles, L. Suescun, A. Muñoz-Castro. Synthesis, Crystal Structure, Catalytic and Anti-Trypanosoma cruzi Activity of a New Chromium(III) Complex Containing  Bis(3,5-dimethylpyrazol-1-yl)methane.

J. Mol. Struct.  2017.

 DOI: 10.1016/j.molstruc.2017.06.014


92. Alvaro Muñoz-Castro and R. Bruce King. Aromatic and Antiaromatic Spherical Structures: Use of Long-Range Magnetic Behavior as an Aromatic Indicator for Bare Icosahedral [Al@Al12]– and [Si12]2– Clusters. Phys. Chem. Chem. Phys. 2017,

DOI: 10.1039/C7CP02607B 


91. Alvaro Muñoz-Castro. Shielding Cone in Spherical Aromatic Structures. Insights from Models for Spherical 2(N+1)2 Aromatic Fullerenes. Phys. Chem. Chem. Phys. 2017.

DOI: 10.1039/C7CP01870C

90. Vanessa Molina,  Markus Rauhalahti,  John Hurtado,  Heike Fliegl,  Dage Sundholm  and  Alvaro Muñoz-Castro. "Aromaticity Introduced by Antiferromagnetic Ligand Mediated Metal-Metal Interactions. Insights from the Induced Magnetic Response in [Cu6(dmPz)6(OH)6]".

Inorg. Chem. Front. 2017, 

DOI: 10.1039/C7QI00023E


89. A. G. Papadopoulos,   N. D. Charistos and   A. Muñoz-Castro. "Magnetic Response of Aromatic Rings Under Rotation. Aromatic Shielding Cone of Benzene Upon Different Orientations of the Magnetic Field". ChemPhysChem 2017.

DOI: 10.1002/cphc.201700279


88. Alvaro Muñoz-Castro, Wilson Caimanque-Aguilar, and Cesar Morales-Verdejo, "Computational Study of 13C NMR Chemical Shift Anisotropy Patterns in C20H10 and [C20H10]4–. Insights into Their Variation upon Planarization and Formation of Concentric Aromatic Species in the Smaller Isolated-Pentagon Structural Motif".  J. Phys. Chem. A. 2017

DOI: 10.1021/acs.jpca.7b01477

87. Alvaro Muñoz-Castro and R. Bruce King. "On the Formation of Smaller p-Block Endohedral Fullerenes: Bonding Analysis in the E@C20 (E = Si, Ge, Sn, Pb) Series from Relativistic DFT Calculations".  J. Comp. Chem. 2017.

DOI: 10.1002/jcc.24809


86. Alvaro Muñoz-Castro and R. Bruce King. "Au20. Effect of a Strong Tetrahedral Field in a Spherical Concentric Bonding Shell Model". J. Phys. Chem. C. 2017,   121, 10, 5848–5853.

DOI: 10.1021/acs.jpcc.7b01439

85. [Invited Ahmed H. Zewail Special Issue] Dayan Paez-Hernandez, Alvaro Muñoz-Castro, Ramiro Arratia-Perez. "Bonding in Gold-Rare Earth [Au2M] (M = Eu, Yb, Lu) ions. A Strong Covalent Gold-Lanthanide Bond" Chem. Phys. Lett. 2017, 684, 421-424.

DOI: 10.1016/j.cplett.2017.03.074


84. [Invited Ahmed H. Zewail Special Issue] Alvaro Muñoz-Castro, Dayan Paez-Hernandez, Ramiro Arratia-Perez. Spin-Orbit Effect into Isomerization Barrier of Small Gold Clusters. Oh↔D2h Fluxionality of the Au62+ Cluster Investigated by Relativistic Methods.  Chem. Phys. Lett. 2017,

DOI: 10.1016/j.cplett.2017.02.054

83. Alvaro Muñoz-Castro and Keisuke Takahashi. "Towards Two-Dimensional Superatomic Honeycomb Structure. Evaluation of [Ge9(Si(SiMe3))3]- as Source of Ge9-Cluster Building Blocks for Extended Materials".J. Phys. Chem. C, 2017, 121, 1934–1940.

DOI: 10.1021/acs.jpcc.6b10251


82. Alvaro Muñoz-Castro. "Doping the Cage. Re@Au11Pt and Ta@Au11Hg, As Novel 18-ve Trimetallic Superatoms Displaying a Doped Icosahedral Golden Cage".

Phys. Chem. Chem. Phys., 2017,19, 2459-2465. DOI: 10.1039/C6CP07519C

81. Alvaro Muñoz-Castro and R. Bruce King . "Au102+ and Au6X42+ clusters: Superatomic molecules bearing an sp3-hybrid Au6 core". Int. J. Quant. Chem. 2017, 117, e25331. 

DOI: 10.1002/qua.25331

80. Alvaro Muñoz-Castro. "Evaluation of Hollow Golden Icosahedrons. Bonding and Spherical Aromatic Properties of [Au11E]3- Superatoms (E= Se and Te) from Relativistic DFT calculations, Persistent Structures?".  ChemPhysChem. 2017, 18, 87–92.

DOI: 10.1002/cphc.201600906


79. Alvaro Muñoz-Castro and R. Bruce King. "Evaluation of Bonding, Electron Affinity, and Optical Properties of M@C28 (M= Zr, Hf, Th, and U): Role of d- and f-Orbitals in Endohedral Fullerenes from Relativistic DFT Calculations".

J. Compt. Chem. 2017, 38, 44–50. 

DOI: 10.1002/jcc.24518

78. Fernando Mendizabal,   Sebastian Esteban Miranda-Rojas,   Alvaro Muñoz-Castro,   Ramiro Arratia,   Jose Zagal and Paula Sierra-Rosales. "Catalytic Aspects of Metallophtalocyanines Adsorbed on Gold‑Electrode. Theoretical Exploration of the Binding Nature Role". 

Phys. Chem. Chem. Phys., 2016, 18, 29516-29525. 

DOI: 10.1039/C6CP06156G

77. Alvaro Muñoz-Castro. "D6h-Au42 Isomer: A Golden Aromatic Toroid Involving Superatomic π-Orbitals that Follow the Hückel (4n+2)π rule". ChemPhysChem, 2016, 17, 3204–3208.  

DOI: 10.1002/cphc.201600864

76. Alvaro Muñoz-Castro. "U@C36. Is there enough room for a second uranium?".

RSC Adv., 2016, 6, 78176-78180

DOI: 10.1039/C6RA15471A


75. Miguel Ponce-Vargas and Alvaro Muñoz-Castro.

"Tiara-like Complexes acting as Iodine Encapsulating Agents: The Role of M···I Interactions in [M(μ-SCH2CO2Me)2]8⊂I2 (M = Ni, Pd, Pt) Inclusion Compounds". 

J. Phys. Chem. C, 2016, 120, 23441–23448.

DOI: 10.1021/acs.jpcc.6b08643

74. Johanna Camacho Gonzalez and Alvaro Muñoz-Castro,  "Doping the superatom with p-elements. Role of p-block Endohedral atoms in Bonding and Optical Properties of E@Au24(SR)18 (E= Si, Ge, Sn and Pb) from Relativistic DFT calculations". J. Phys. Chem. C, 2016, 120, 27019-27026.

DOI: 10.1021/acs.jpcc.6b04943


73. Glaucio R. Nagurniak, Giovanni F. Caramori, Renato L. T. Parreira, Pedro A. S. Bergamo, Gernot Frenking, and Alvaro Muñoz-Castro. "Shedding Light on the Nature of Host–Guest Interactions in PAHs-ExBox4+ Complexes". J. Phys. Chem. C, 2016, 120, 15480–15487.

DOI: 10.1021/acs.jpcc.6b04844

72. Alvaro Muñoz-Castro,   Markus Rauhalahti and Dage Sundholm, "Magnetic Response Properties of Gaudiene - A Cavernous and Aromatic Carbocage".

Phys. Chem. Chem. Phys., 2016, 18, 18880-18886.

DOI: 10.1039/C6CP03808E


71. Feng Li, Alvaro Muñoz-Castro, Slavi C. Sevov. "[(Me3Si)Si]3EtGe9Pd(PPh3), a Pentafunctionalized Deltahedral Zintl Cluster: Synthesis, Structure, and Solution Dynamics." Angew. Chem. Int. Ed. 2016, 55, 8630–8633. 

DOI: 10.1002/anie.201603374


70. Alvaro Muñoz-Castro. "The impact of endohedral atoms on the electronic and optical properties of Au25(SR)18 and Au38(SR)24". Phys. Chem. Chem. Phys., 2016,18, 31419-31423. DOI: 10.1039/C6CP02691E

69. Sebastián Miranda-Rojas, Alvaro Muñoz-Castro, Ramiro Arratia-Pérez ,Fernando Mendizábal

"Theoretical Aspects of the Reactivity of MN4 Macrocyclics in Electrochemical Reactions"

Springer International Publishing 2016, 1,  143-170.

DOI: 10.1007/978-3-319-31172-2_5


68. Anastasios G. Papadopoulos, Nickolas D. Charistos ,Alvaro Muñoz-Castro

"On the role of heteroatoms in aromatic rings. Insights from 10p main group elements heterorings [(EH)2S2N4] q (E = C, P, B, Si, Al and q = 0, 2)". New J. Chem., 2016, 40, 5090-5098.

DOI: 10.1039/C5NJ03573B


67. Alvaro Muñoz-Castro, Desmond MacLeod-Carey, Sebastian Miranda-Rojas, Fernando Mendizabal, Jose H. Zagal and Ramiro Arratia-PÉrez "Surface on Surface. Survey of the Monolayer Gold–Graphene Interaction from Au12 and PAH via Relativistic DFT Calculations"
J. Phys. Chem. C, 2016, 120 (13), 7358–7364.

DOI: 10.1021/acs.jpcc.5b12580 

66.  R. Guajardo Maturana,  A. Muñoz-Castro. "Insights into metal–ligand and metal–metal interaction in coinage metal triangles. Insights of d10-d10, d10-d8 and d8-d8 contacts from [Au3In(CH3N COCH3)3] (n = 2, 4, 6) via relativistic DFT calculations" Chem. Phys.Lett., 2016, 651,34–38.


65. Alvaro Muñoz-Castro "On the fused-to-single ring transition in 10π structures. Insights from naphthalene to [10]annulene series". Chem. Phys. Lett.,  2016, 650, 16 , 60–63. 

DOI: 10.1016/j.cplett.2016.02.064

64. M. Rauhalahti, A. Muñoz-Castro,  D. Sundholm. "Thiolate-protected golden fullerenes. A 32-ve core involving a hollow Au32 cage". RSC Adv., 2016,6, 21332-21336.  

DOI: 10.1039/C5RA27683G


63. Alexandre O. Ortolan,  Giovanni F. Caramori, Gernot Frenking , Alvaro Muñoz-Castro

"Role of the cation formal charge in cation–p interaction. A survey involving the [2.2.2]paracyclophane host from relativistic DFT calculations" 

New J. Chem., 2015,39, 9963-9968.

DOI: 10.1039/C5NJ02384J


62. K. F. Andriani,G. F. Caramori, A. Muñoz-Castro, F. G. Doro, "The Influence of L Ligands on the {RuNO}6/7 Bonding Situation in cis-[Ru(NO)(NO2)L1-4]q Complexes: A Theoretical Insight".

RSC Adv., 2015, 5, 69057-69066.

DOI: 10.1039/C5RA10888H

61. M. Ponce Vargas A. Muñoz-Castro, "Metal Containing Cryptands as Hosts for Anions. Evaluation of Cu(I)•••X and p•••X interactions in Halide-Tricopper(I) Complexes through Relativistic DFT Calculations.". Phys. Chem. Chem. Phys., 2015, 2015,17, 18677-18683.

DOI: 10.1039/C5CP02737C

60. J. Camacho-Gonzalez, A. Muñoz-Castro, "Alternation of Aromatic-Nonaromatic Rings in Belt-like Structures. Behavior of [6.8]3cyclacene in Magnetic Fields.".

Phys. Chem. Chem. Phys., 2015, 17, 17023-17026.

DOI: 10.1039/C5CP02195B

59. D. MacLeod Carey,T. Gomez, C. Morales-Verdejo, A. Muñoz-Castro, "Influence of Ag+ on the Magnetic Response of [2.2.2]Paracyclophane: NMR properties of a Prototypical Organic Host for Cation Binding Based on DFT calculations". Chem.Open 2015, 4, 651-655.

DOI: 10.1002/open.201500106  

58. A. Muñoz-Castro, "Axis-dependent Magnetic Behavior of C60 and C6010+. Consequences of Spherical Aromatic Character.". Chem. Comm., 2015, 51, 10287-10290. 

DOI: 10.1039/C5CC03352G

57. J. Camacho Gonzalez, C. Morales Verdejo, A. Muñoz-Castro, “Variation of trough-space magnetic response properties upon formation of Cation-π interactions. A survey of [Ag(η-CH2CH2)3]+ via DFT calculations”. New J. Chem. 2015, 39, 4244-4248.

DOI: 10.1039/C5NJ00475F

56. D. MacLeod Carey, C. Morales-Verdejo, A. Muñoz-Castro, “[As@ Ni 12@ As 20] 3− and [Sn@ Cu 12@ Sn 20] 12− clusters. Related structures with different construction philosophy”

Chem. Phys. Lett. 2015, 638, 99-102. DOI: 10.1016/j.cplett.2015.08.039


Quimica Nova,38, 1374-1378  2015.  

DOI: 10.5935/0100-4042.20150143

54. M. Rauhalahti, A. Muñoz-Castro, "Interaction in Multilayer Clusters: A Theoretical Survey of [Sn@Cu12@Sn20]12-, a Three-layer Matryoshka-like Intermetalloid".

RSC Advances, 2015, 5, 18782-18787.

DOI: 10.1039/C4RA16660D

53. C. Olea Ulloa, M. Ponce-Vargas, R. M. Piccoli, G. F. Caramori, G. Frenking, A. Muñoz-Castro, "[2.2.2]Paracyclophane, Preference for η6 or η18 Coordination Mode Including Ag(I) and Sn(II): A Survey into the Cation-π Interaction Nature Through Relativistic DFT Calculations.".

RSC Advances, 2015,5, 7803-7811.

DOI: 10.1039/C4RA12859A

52. M. Ponce-Vargas, A. Muñoz-Castro, "Heavy Elements Metallacycles: Insights Into the Nature of Host-Guest Interactions Involving Di-Halide Mercuramacrocycle Complexes".

J. Phys. Chem. C, 2014, 118, 28244–28251

DOI: 10.1021/jp5092625

51. G. F. Caramori, R. M. Piccoli, M. Segala, A. Muñoz-Castro, R. Guajardo-Maturana, D. M. Andrada, G. Frenking "Cyclic Trinuclear Copper(I), Silver(I), and Gold(I) Complexes: A Theoretical Insight.", Dalton Trans. 2014, 44, 377-385,

DOI: 10.1039/C4DT02514H

50. A. Muñoz-Castro, "sp3-hybridization in superatomic clusters. Analogues to simple molecules involving the Au6 core." Chem. Sci. 2014, 5, 4749-4754,

DOI: 10.1039/C4SC01719F

49. R. Guajardo Maturana, A. Muñoz-Castro, "Understanding Planar Ligand-Supported MAu5 and MAu6 cores. Theoretical Survey of [MAu5(Mes)5] and [MAu6(Mes)6] (M=Cu, Ag, Au; Mes=2,4,6-Me3C6H2) Under The Planar Superatom Model."  J. Phys. Chem. C 2014, 118, 21185–21191.

DOI: 10.1021/jp5057557

48. M. Ponce-Vargas, A. Muñoz-Castro, "On the versatility of metallacycles in Host-Guest Chemistry. Interactions in Halide-centered hexanuclear copper(II) pyrazolate complexes",

Phys. Chem. Chem. Phys. 2014, 16, 13103-13111.

DOI: 10.1039/C4CP01238K

47. A. Muñoz-Castro, "Application of planar superatom model on [Hg5(C(CF3)2)]. Bonding and magnetic response considerations into a five-fold d10-d10 metal cycle"

Phys. Chem. Chem. Phys. 2014,16, 7578-7583. DOI: 10.1039/C3CP55482A

46. C.Morales-Verdejo, I. Martínez-Díaz, C. Adams, J. F. Araneda, L. Oehninger, D. Mac-Leod Carey, A. Muñoz-Castro, R. Arratia-Pérez, I. Chávez, J. M. Manríquez, "New mono and bimetallic iron complexes derived from partially methylated s-indacene. Evidence of a trinuclear iron s-indacene complex". Polyhedron, 2014, 69, 15-24.

DOI: 10.1016/j.poly.2013.11.023

45. A. Muñoz-Castro, "Golden Endohedral Main-Group Clusters, [E@Au12]q-: Theoretical Insights Into the 20-e Principle", J. Phys. Chem. Lett, 2013, 4, 3363-3366.

 DOI: 10.1021/jz401622m


44. S. Miranda-Rojas, A. Muñoz-Castro, R. Arratia-Pérez, F. Mendizábal "Insights into the Adsorption of Neutral, Radical and Anionic Thiophenols on Cluster of Gold (111)",

Phys. Chem. Chem. Phys., 2013, 15, 20363-20370.

DOI: 10.1039/C3CP53591F


43. L. Oehninger, N. Küster, C. Schmidt, A. Muñoz-Castro, A. Prokop, I. Ott, "A Chemical-Biological Evaluation of Rhodium(I) N-Heterocyclic Carbene Complexes as Prospective Anticancer Drug", Chem. Eur. J. 2013, 19, 17871-17880.

DOI: 10.1002/chem.201302819


42. F. Ferraro, D. Páez Hernández, J. Murillo-Lopez, A. Muñoz-Castro, R. Arratia-Perez, "Antenna Effect by Organometallic Chromophores in Bimetallic d-f Complexes",

J. Phys. Chem. A, 2013, 117, pp 7847-7854. DOI: 10.1021/jp406208e

41. C. Olea Ulloa, M. Ponce Vargas, R. Guajardo Maturana, A. Muñoz-Castro, "Theoretical Study of the binding strength and magnetical response properties involved in the formation of the p-donor/p-acceptor [TTF-CBPQT]4+ host-guest system", Polyhedron, 2013, 54, 119-122.

DOI: 10.1016/j.poly.2013.02.022



DOI: 10.4067/S0717-97072013000400046


39. A. Muñoz-Castro, S. C. Sevov "Tri-metallic deltahedral Zintl ions [Sn9-m-nGemBin](4-n)- for n = 1 – 4 and m = 0 – (9-n): A theoretical survey with prediction and rationalization of the possible structures", Phys. Chem. Chem. Phys., 2013,15, 986-991

DOI: 10.1039/C2CP43196C


38. L. Oehninger, M. Stefanopoulou, H. Alborzinia, J. Schur, S. Ludewig, K. Namikawa, A. Muñoz-Castro, R. W. Köster, K. Baumann , S. Wölfl , W. S. Sheldrick, I. Ott, "Evaluation of Arene Ruthenium(II) N-heterocyclic Carbene Complexes as Organometallics Interacting with Thiol and Selenol Containing Biomolecules.", Dalton Trans., 2013,42, 1657-1666.

DOI: 10.1039/C2DT32319B


37. L. Oehninger, J. F. Araneda, C. Morales-Verdejo, A. Muñoz-Castro, D. Mac-Leod Carey, C. Adams, R. Arratia-Pérez, R. Rojas, J. M. Manríquez, I. Chávez, "Novel Titanocene derived from a partially alkylated s-indacene: Synthesis, characterization and comparative study with its zirconium analog.", Inorg. Chim. Acta. 2013, 

DOI: 10.1016/j.ica.2012.09.032


36. A. Muñoz-Castro, "On the Magnetic Behavior of Spherical Aromatic compounds. Insights from the closo-[B12H12]2- cluster through chemical shift tensor maps.",

Chem. Phys. Lett. 2013, 3, 282-285. DOI: 10.1016/j.cplett.2012.10.083


35. F. Li, A. Muñoz-Castro, S. C. Sevov, "[Ge9{Si(SiMe3)3}3{SnPh3}]: A Neutral Tetra-Substituted Deltahedral Nine-Atom Cluster.",

Angew. Chem. Int. Ed. 2012, 51, 8581-8584. DOI: 10.1002/anie.201202906


34. R. Guajardo Maturana, M. Ponce Vargas, A. Muñoz-Castro, "Survey of long d10-d10 metallophilic contacts in four membered rings of Ag(I) and Au(I) supported by carbene-pyrazole mixed ligands."

J. Phys. Chem. A, 2012, 116, 8737-8743. DOI: 10.1021/jp304928k


33. J. Camacho Gonzalez, A. Muñoz-Castro, "Survey of the Magnetic Behavior of [TTF] and [TTF2]2+ from Shielding Tensor Maps."

Chem. Phys. Lett. 2012, 543, 184-187. DOI: 10.1016/j.cplett.2012.06.028


32. A. Muñoz-Castro, "Magnetic response properties of coinage metal macrocyles. Analysis of [Cu5(Mes)5], [Ag4(Mes)4] and [Au5(Mes)5] (Mes= 2,4,6-Me3C6H2)."

J. Phys. Chem. C, 2012, 116, 17197-17203. DOI: 10.1021/jp3012443


31. I. Ponce, J. F. Silva, R. Oñate, J. Pavez, J. H. Zagal, F. Mendizabal, S. Miranda-Rojas, A. Muñoz-Castro, R. Arratia-Pérez. "Enhancement of the Catalytic activity of Fe phthalocyanine for the reduction of O2 anchored to Au(111) via conjugated self-assembled monolayers of aromatic thiols compared to Cu phthalocyanine"

J. Phys. Chem. C 2012, 116, 15329-15341. DOI: 10.1021/jp301093q


30. D. Mac-Leod Carey, C. Adams, n, C. Morales-Verdejo, J. F. Araneda, I. Chavez, J. M. Manríquez, A. Castel, P. Rivière, M. Rivière-Baudet, D. Matioszek, R. Septelean, I. Martinez, R. Arratia-Pérez. "A new method to radical anions derived from s-Indacene organobimetallic complexes, their ESR characterization. "

Inorg. Chim. Acta. 2012, 392, 154-159. DOI: 10.1016/j.ica.2012.05.033


29. A. Muñoz-Castro, D. Mac-Leod Carey, R. Arratia-Perez, G. L. Malli, "Relativistic effects in bonding and isomerization energy of the superheavy roentgenium (111Rg) cyanide",

Polyhedron, 2012, 39, 113-117. DOI: 10.1016/j.poly.2012.03.032

28. C. Linares-Flores, D. Mac-Leod Carey, A. Muñoz-Castro, J. H. Zagal, J. Pavez, D. Pino-Riffo, and R. Arratia-Pérez. "Reinterpreting the Role of the Catalyst Formal Potential. The case of Thiocyanate Electrooxidation Catalyzed by CoN4-Macrocyclic Complexes.",

J. Phys. Chem. C, 2012, 116, 7091-7098 DOI: 10.1021/jp300764n


27. Rohit Singh Chauhan, G. Kedarnath, Amey Wadawale, Arnold L. Rheingold, Alvaro Muñoz-Castro, Ramiro Arratia-Perez, and Vimal K. Jain, "Reactivity of Dipyridyl Ditellurides with (Diphosphine)Pt0 and 2-Pyridyltellurolates with (Diphosphine)PtCl2 and Isolation of Different Structural Motifs of Platinum(II) Complexes",

Organometallics, 2012, 31, 1743-1750. DOI: 10.1021/om2010589


26. M. M. Gillett-Kunnath, A. Muñoz-Castro, S. C. Sevov, “Tri-metallic deltahedral Zintl ions: Experimental and theoretical studies of the novel dimer [(Sn6Ge2Bi)2]4-.“

Chem. Comm. 2012, 48, 3524-3526. DOI: 10.1039/C2CC30459G


25. C. Echeverria, A. Becerra, F. Nuñez-Villena, A. Muñoz-Castro, J. Stehberg, Z. Zheng, R. Arratia-Perez, F. Simon, R. Ramirez-Tagle, “The paramagnetic and luminescent [Re6Se8I6]3- cluster. Its potential use as an antitumoral and biomarker agent.“

New J. Chem. 2012, 36, 927-932. DOI: 10.1039/C2NJ21016A


24. A. Muñoz-Castro, R. Arratia-Pérez, “Spin-Orbit Effects on a Gold-Based Superatom: A Relativistic Jellium Model.“,

Phys. Chem. Chem. Phys., 2012, 14, 1408-1411 DOI: 10.1039/C1CP22420D


23. A. Muñoz-Castro, “On the Nature of the Excited State of Triangulo Silver N-Heterocyclic Carbenes. Insights from Relativistic DFT Calculations.“,

J. Phys. Chem. A. 2012, 116, 520-525 DOI: 10.1021/jp2071277.


22. I. Ponce, J. Silva, R. Onate, S. Miranda-Rojas, A. Muñoz-Castro, R. Arratia-Perez, F. Mendizabal, J. Zagal, “Theoretical and Experimental Study of Bonding and Optical Properties of Self-Assembly Metallophthalocyanines Complexes on Gold Surface. A Survey of the Substrate-Surface Interaction.“,

J. Phys. Chem. C. 2011, 115, 23512-23518 DOI:10.1021/jp208734f


21. A. Muñoz-Castro, “Behavior of [2.2]Paracyclophane in Magnetic Fields. A Survey of the Magnetic Response Properties from Chemical Shift Tensor Maps“,

Chem. Phys. Lett. 2011, 517, 113-115 DOI:10.1016/j.cplett.2011.10.028.


20. J. Hurtado, J, Ugarte, R. Rojas, M. Valderrama, D. Mac-Leod Carey, A. Muñoz-Castro, R. Arratia-Pérez, R. Fröhlich, “New bis(azolylcarbonyl)pyridine chromium(III) complexes as initiators for ethylene polymerization“,

Inorg. Chim. Acta, 2011, 378, 218-223 DOI:10.1016/j.ica.2011.08.065.


19. A. Muñoz-Castro, “Ni2S2, a robust building block. Insights from relativistic DFT calculations in several toroid structures“,

J. Phys. Chem. A, 2011, 115, 10789–10794 DOI:10.1021/jp2028438.

18. L.-C.Pop, D. Mac-Leod Carey, A. Muñoz-Castro, L. Silaghi-Dumitrescu, A. Castel, R. Arratia-Pérez “Relativistic calculations of aminotroponiminate complexes containing group 15 (P, As, Sb, Bi) elements“,

Polyhedron 2011, 30, 841-845 DOI:10.1016/j.poly.2010.12.023.

17. X. Tu, E. Alster, A. Muñoz-Castro, R. Arratia-Pérez, G. S. Nichol, Z. Zheng, “Geometrically Specific Imino Complexes of the [Re6(µ3-Se)8]2+ Core-containing Clusters“,

Chem. Eur. J., 2011, 17, 580-587 DOI: 10.1002/chem.201001975.


16. N.-D. Van, I. Tiritiris, R. F. Winter, B. Sarkar, P. Singh, C. Duboc, A. Muñoz-Castro, R. Arratia-Pérez, W. Kaim, T. Schleid      “Hydroxylation and Oxidation of [closo-B12H12]2– to the Redox System [B12(OH)12]2–/.–: Synthesis, Experimental and Calculated Structures and Properties”, Chem. Eur. J. 2010, 16, 11242–11245 DOI: 10.1002/chem.201001374.


15. R. S. Chauhan, G. Kedarnath, A. Wadawale, A. Muñoz-Castro, R. Arratia-Perez, V. K. Jain, W. Kaim “Tellurium(0) as a Ligand: Synthesis and Characterization of 2-Pyridyltellurolates of Platinum(II) and Structures of [Pt{2-Te-3-(R)C5H3N}2Te(PR03)] (R = H or Me)”,

Inorg. Chem., 2010, 49, 4179-4185. DOI: 10.1021/ic902347s


14. A. Muñoz-Castro, D. Mac-Leod Carey, and R. Arratia-Perez  “Spin-orbit effects on electronic delocalization. Aromaticity in a discrete square tetrapalladium sandwich complex”,

J. Chem. Phys. 132, 164308 (2010), DOI:10.1063/1.3382340.


13. D. Mac-Leod Carey, C. Morales-Verdejo, A. Muñoz-Castro, F. Burgos, D. Abril, C. Adams, E. Molins, O. Cador, I. Chavez, J.M. Manriquez, R. Arratia-Perez, J.Y. Saillard    “[Cp*Ru(s-indacene)RuCp*] and [Cp*Ru(s-indacene)RuCp*]+: Experimental and theoretical findings concerning the electronic structure of neutral and mixed valence organometallic systems”, Polyhedron, 2010, 29, 1137-1143, DOI: 10.1016/j.poly.2009.12.002


12. A. Muñoz-Castro, D. Mac-Leod Carey, R. Arratia-Perez          “Calculated Molecular Properties of Triangular Tribenzo and Perfluoro-Tribenzo Trimercuronin Macrocycles”,

J. Phys. Chem. A, 2010, 114, 666-672. DOI:10.1021/jp908493r.


11. A. Muñoz-Castro, D. Mac-Leod Carey, R. Arratia-Pérez          “Inside a Superatom: The M7q (M=Cu, Ag, q=1+, 0, 1-) Case”,

ChemPhysChem, 2010, 11, 646-650, DOI: 10.1002/cphc.200900714

10. A. Muñoz-Castro, D. Mac-Leod Carey, C. Morales-Verdejo, I. Chavez, J. M. Manriquez, R. Arratia-Perez “Toward the Synthetic Control of the HOMO-LUMO Gap in Binuclear Systems: Insights from Density Functional Calculations”,

Inorg. Chem., 2010, 49, 4175-4178. DOI: 10.1021/ic902326y.


9. X. Tu, E. Boroson, H. Truong, A. Muñoz-Castro, R. Arratia-Pérez, G.-S. Nichol, Z. Zheng, “Cluster-bound Nitriles Do Not Click with Organic Azides – Unexpected Formation of Imino Complexes of the [Re6(µ3-Se)8]2+ Core-containing Clusters”,

Inorg. Chem. 2010, 49, 380-382. DOI: 10.1021/ic902251z.


8. A. Muñoz-Castro, R. Arratia-Perez “Electronic Delocalization, Energetics, and Optical Properties of Tripalladium Ditropylium Halides, [Pd3(C7H7)2X3]1- (X = Cl-, Br-, and I-)”,

J. Phys. Chem. A, 2010, 114, 5217-5221. DOI: 10.1021/jp101038u.

7. A. Muñoz-Castro, D. Mac-Leod Carey, R. Arratia-Perez            “Relativistic electronic structure of cadmium(II) multidecker phthalocyanine compounds”,

Polyhedron, 2010, 29, 451-455, (2009 Young Investigator Special Issue)

DOI: 10.1016/j.poly.2009.06.038

6. A. Muñoz-Castro, D. Mac-Leod Carey, R. Arratia-Perez “Electronic structure, molecular properties and electronic currents of the luminescent [Au3(CH3NCOCH3)3] cluster”,

Chemical Physics Letters, 2009, 474, 290-293, DOI: 10.1016/j.cplett.2009.04.068

5. A. Muñoz-Castro, D. Mac-Leod Carey, R. Arratia-Perez            “Electronic structure and molecular properties of binuclear group VII pentalene metal carbonyl complexes [C8H6{M(CO3)}2] (M = Mn, Tc, Re, Bh): A relativistic density functional theory study”,

Polyhedron, 2009, 28, 2009, 1561-1567. DOI: 10.1016/j.poly.2009.03.016


4. J. Hurtado, D. Mac-Leod Carey, A. Muñoz-Castro, R. Arratia-Perez, R. Quijada, G. Wu, R. Rojas, M. Valderrama, “Chromium(III) complexes with terdentade 2,6-bis(azolylmethyl)pyridine ligands: Synthesis, structures and catalitic behavior”,

J. Organomet. Chem. 2009, 694, 2636-2641. DOI: 10.1016/j.jorganchem.2009.04.014

3. J. F. Araneda, S. Salinas, D. Mac-Leod Carey, A. Muñoz-Castro, R. Arratia-Perez, C. Adams, I. Chavez, J.M. Manriquez, “Synthesis, Characterization of a New Carbonylated Zirconium Metallocene using a Dichloro-Zirconocene derived from a partially alkylated s-indacene”,

J. Chi. Chem. Soc. 2009, 54, 269-273. DOI: 10.4067/S0717-97072009000300014

2. C. Adams, C. Morales-Verdejo, V. Morales, D. Mac-Leod Carey, J. M. Manríquez, I. Chávez, A. Muñoz-Castro, F. Delpech, A. Castel, H. Gornitzka, M. Rivière-Baudet, P. Rivière, E. Molins, “Heterobinuclear s-Indacene Rhodium Complexes, Synthesis and Characterization”,

Eur. J. Inorg. Chem. 2009, 784-791. DOI: 10.1002/ejic.200800920


1. D. Mac-Leod Carey, A. Muñoz-Castro, C. J. Bustos, J. M. Manríquez and R.Arratia-Pérez,“Pi-Donor/Acceptor Effect on Lindqvist type polyoxomolibdates because of various multiple-bonded nitrogeneous ligands”,

J. Phys. Chem. A 111, 6563-6567 (2007). DOI: 10.1021/jp0727594