À. Muñoz-Castro

发表

Au 70 S 20 (PPh 3 ) 12 as Superatomic Analog to 18‐electron Transition‐Metal Complexes

À. Muñoz-Castro, 2021, Zeitschrift für anorganische und allgemeine Chemie.

Au20. Effect of a Strong Tetrahedral Field in a Spherical Concentric Bonding Shell Model

R. King, À. Muñoz-Castro, 2017 .

Relativistic electronic structure of cadmium(II) multidecker phthalocyanine compounds

D. M. Carey, R. Arratia-Pérez, À. Muñoz-Castro, 2010 .

Survey of the magnetic behavior of [TTF] and [TTF2]2+ from shielding tensor maps

À. Muñoz-Castro, Johanna Camacho González, 2012 .

Magnetic response properties of gaudiene - a cavernous and aromatic carbocage.

D. Sundholm, À. Muñoz-Castro, M. Rauhalahti, 2016, Physical chemistry chemical physics : PCCP.

On the 13 C‐NMR chemical shift anisotropy patterns and aromatic character in strained fullerenes: Computational analysis of D 6h / D 2d ‐C 36 fullerene

P. L. Rodríguez‐Kessler, À. Muñoz-Castro, D. MacLeod‐Carey, 2021 .

Aromatic character of O h ‐C 24 N 24 . A cavernous nitride fullerene bearing N 4 ‐macrocycle motifs

N. D. Charistos, Peng Jin, À. Muñoz-Castro, 2019, International Journal of Quantum Chemistry.

Axis-dependent magnetic behavior of C60 and C60(10+). consequences of spherical aromatic character.

À. Muñoz-Castro, 2015, Chemical communications.

Visualizing NMR ‐shielding effect in fullerene‐ZnPc aggregates: Characteristic patterns of ZnP‐based hosts and encapsulation nature from DFT calculations

P. L. Rodríguez‐Kessler, À. Muñoz-Castro, Desmond MacLeod Carey, 2020 .

Survey of short and long cuprophilic d10-d10 contacts for tetranuclear copper clusters. Understanding of bonding and ligand role from a planar superatom perspective

R. Arratia-Pérez, À. Muñoz-Castro, Raul Guajardo‐Maturana, 2018 .

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

À. Muñoz-Castro, Miguel Ponce-Vargas, C. Ulloa, 2018, The Journal of Physical Chemistry C.

Synthesis, crystal structure, catalytic and anti-Trypanosoma cruzi activity of a new chromium(III) complex containing bis(3,5-dimethylpyrazol-1-yl)methane

L. Suescun, O. Triana-Chávez, À. Muñoz-Castro, 2017 .

Catalytic aspects of metallophthalocyanines adsorbed on gold-electrode. Theoretical exploration of the binding nature role.

J. Zagal, F. Mendizábal, R. Arratia-Pérez, 2016, Physical chemistry chemical physics : PCCP.

[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

G. Frenking, À. Muñoz-Castro, Miguel Ponce-Vargas, 2015 .

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

G. Frenking, À. Muñoz-Castro, G. Caramori, 2015 .

Heavy Element Metallacycles: Insights into the Nature of Host–Guest Interactions Involving Dihalide Mercuramacrocycle Complexes

À. Muñoz-Castro, Miguel Ponce-Vargas, 2014 .

Au102+ and Au6 X42+ clusters: Superatomic molecules bearing an SP3‐hybrid Au6 core

R. King, À. Muñoz-Castro, 2016 .

Contrasting Bonding Extremes in Two [Ge6]n- Complexes: A Wadian Polyhedron (n = 2) versus a Hydrocarbon-like 2c-2e Polygermanide (n = 12).

P. Zavalij, B. Eichhorn, Yu‐Sheng Chen, 2021, Inorganic chemistry.

Aromaticity in Phenyl Decorated closo-Monocarboranes. Planar-Spherical Aggregates Involving 7-12-Vertex Cages.

À. Muñoz-Castro, 2021, The journal of physical chemistry. A.

An unprecedented π-electronic circuit involving an odd number of carbon atoms in a grossly warped non-planar nanographene.

A. Poater, M. Solà, À. Muñoz-Castro, 2021, Chemical communications.

Unique magnetic shielding and bonding in Pnicogen nortricyclane Zintl clusters

Edison Osorio, S. Mondal, À. Muñoz-Castro, 2020 .

On the formation of spherical aromatic endohedral buckminsterfullerene. Evaluation of M@C60 (M = Cr, Mo, W) from relativistic DFT calculations.

N. D. Charistos, R. King, P. L. Rodríguez‐Kessler, 2020, Physical chemistry chemical physics : PCCP.

Double aromaticity of the B40 fullerene: induced magnetic field analysis of π and σ delocalization in the boron cavernous structure.

N. D. Charistos, À. Muñoz-Castro, 2019, Physical chemistry chemical physics : PCCP.

On the role of heteroatoms in aromatic rings. Insights from 10π main group elements heterorings [(EH)2S2N4]q (E = C, P, B, Si, Al and q = 0, −2)

N. D. Charistos, À. Muñoz-Castro, A. Papadopoulos, 2016 .

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

C. Morales-Verdejo, À. Muñoz-Castro, Desmond MacLeod Carey, 2015, ChemistryOpen.

Alternation of aromatic-nonaromatic rings in belt-like structures. The behavior of [6.8](3)cyclacene in magnetic fields.

À. Muñoz-Castro, J. Camacho Gonzalez, 2015, Physical chemistry chemical physics : PCCP.

On the magnetic behavior of spherical aromatic compounds. Insights from the closo-[B12H12]2− cluster through chemical shift tensor maps

À. Muñoz-Castro, 2013 .

Survey of long d10-d10 metallophilic contacts in four-membered rings of Ag(I) and Au(I) supported by carbene-pyrazole mixed ligands.

À. Muñoz-Castro, R. G. Maturana, Miguel Ponce Vargas, 2012, The journal of physical chemistry. A.

Behavior of [2.2]paracyclophane in magnetic fields: A survey of the magnetic response properties from chemical shift tensor maps

À. Muñoz-Castro, 2011 .

U@C36. Is there enough room for a second uranium?

À. Muñoz-Castro, 2016 .

M@C50 as Higher Intermediates towards Large Endohedral Metallofullerenes: Theoretical Characterization, Aromatic and Bonding Properties from Relativistic DFT Calculations

R. King, A. Miralrio, L. E. Sansores, 2018, The Journal of Physical Chemistry C.

The shielding cone in spherical aromatic structures: insights from models for spherical 2(N + 1)2 aromatic fullerenes.

À. Muñoz-Castro, 2017, Physical chemistry chemical physics : PCCP.

Inhibition of C. albicans Dimorphic Switch by Cobalt(II) Complexes with Ligands Derived from Pyrazoles and Dinitrobenzoate: Synthesis, Characterization and Biological Activity

L. Suescun, À. Muñoz-Castro, M. Macías, 2019, International journal of molecular sciences.

Structural characterization, reactivity, and vibrational properties of silver clusters: a new global minimum for Ag16.

P. L. Rodríguez‐Kessler, A. R. Rodríguez‐Domínguez, À. Muñoz-Castro, 2020, Physical chemistry chemical physics : PCCP.

Anion Recognition by Organometallic Calixarenes: Analysis from Relativistic DFT Calculations

F. Bickelhaupt, À. Muñoz-Castro, R. Parreira, 2018, Organometallics.

Cyclic trinuclear copper(I), silver(I), and gold(I) complexes: a theoretical insight.

G. Frenking, À. Muñoz-Castro, Maximiliano Segala, 2015, Dalton transactions.

Evaluation of arene ruthenium(II) N-heterocyclic carbene complexes as organometallics interacting with thiol and selenol containing biomolecules.

S. Wölfl, K. Baumann, R. Köster, 2013, Dalton transactions.

Golden Endohedral Main-Group Clusters, [E@Au12]q−: Theoretical Insights Into the 20-e Principle

À. Muñoz-Castro, 2013 .

Antibacterial Activities of Azole Complexes Combined with Silver Nanoparticles

Manuel F. Garavito, A. Ávila, S. Restrepo, 2018, Molecules.

Ligand-Dictated Cluster Core Characteristics in Au8Se2 Gold Selenido. Insights from Relativistic DFT

À. Muñoz-Castro, T. Gomez, T. Gómez, 2022, Inorganica Chimica Acta.

Isolable 1-Butene Copper(I) Complexes and 1-Butene/Butane Separation Using Structurally Adaptable Copper Pyrazolates.

C. Doherty, M. Cowan, H. V. Rasika Dias, 2020, ChemPlusChem.

The influence of L ligands on the {RuNO}6/7 bonding situation in cis-[Ru(NO)(NO2)L1–4]q complexes: a theoretical insight

Karla F. Andriani, F. Doro, À. Muñoz-Castro, 2015 .

On the search of small Cu-Ru atomically precise Superatoms. Cu10Ru cluster as a stable 18-ve endohedral structure

D. M. Carey, P. L. Rodríguez‐Kessler, A. R. Rodríguez‐Domínguez, 2020, Chemical Physics Letters.

Shedding Light on the Nature of Host–Guest Interactions in PAHs-ExBox4+ Complexes

G. Frenking, À. Muñoz-Castro, R. Parreira, 2016 .

Chromium(III) complexes with terdentate 2,6-bis(azolylmethyl)pyridine ligands: Synthesis, structures and ethylene polymerization behavior

Guang Wu, D. M. Carey, R. Arratia-Pérez, 2009 .

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

D. M. Carey, R. Arratia-Pérez, À. Muñoz-Castro, 2009 .

Novel titanocene derived from a partially alkylated s-indacene: Synthesis, characterization and comparative study with its zirconium analog

D. M. Carey, C. Morales-Verdejo, R. Arratia-Pérez, 2013 .

Symmetry Collapse due to the Presence of Worm-Aromaticity in Ge244-

Zhong‐Ming Sun, À. Muñoz-Castro, N. Tkachenko, 2021 .

Molecular Helmholtz coils.

À. Muñoz-Castro, G. Merino, Mesías Orozco-Ic, 2019, The Journal of chemical physics.

A chemical-biological evaluation of rhodium(I) N-heterocyclic carbene complexes as prospective anticancer drugs.

A. Prokop, À. Muñoz-Castro, I. Ott, 2013, Chemistry.

Nature of the excited state of triangulo silver N-heterocyclic carbenes. Insights from relativistic DFT calculations.

À. Muñoz-Castro, 2012, The journal of physical chemistry. A.

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

À. Muñoz-Castro, Desmond MacLeod Carey, 2019, The Journal of Physical Chemistry C.

Formation of C60-SnI4 Adducts. Insights of the role of σ-hole and Tetrel-bonding in the Strength and Interaction Nature from DFT calculations

D. M. Carey, À. Muñoz-Castro, J. Hurtado, 2022, Inorganica Chimica Acta.

Doping the cage. Re@Au11Pt and Ta@Au11Hg, as novel 18-ve trimetallic superatoms displaying a doped icosahedral golden cage.

À. Muñoz-Castro, 2017, Physical chemistry chemical physics : PCCP.

The impact of endohedral atoms on the electronic and optical properties of Au25(SR)18 and Au38(SR)24.

À. Muñoz-Castro, 2016, Physical chemistry chemical physics : PCCP.

Thiolate-protected golden fullerenes. A 32-ve core involving a hollow Au32 cage

D. Sundholm, À. Muñoz-Castro, M. Rauhalahti, 2016 .

[Cp*RuPb11]3- and [Cu@Cp*RuPb11]2-: centered and non-centered transition-metal substituted zintl icosahedra.

P. Zavalij, B. Eichhorn, À. Muñoz-Castro, 2020, Chemical communications.

Evaluation of ultrasmall coinage metal M13(dppe)6 M = Cu, Ag, and Au clusters. Bonding, structural and optical properties from relativistic DFT calculations.

P. L. Rodríguez‐Kessler, À. Muñoz-Castro, Macarena Rojas‐Poblete, 2021, Physical chemistry chemical physics : PCCP.

Rhenium Hexanuclear Clusters: Bonding, Spectroscopy, and Applications of Molecular Chevrel Phases

R. Arratia-Pérez, À. Muñoz-Castro, D. Páez‐Hernández, 2019, Structure and Bonding.

Dual Emission of a Cyclic Hexanuclear Gold(I) Complex. Interplay between Au3 and Au2 Ligand-Supported Luminophores

P. Braunstein, À. Muñoz-Castro, M. Mauro, 2018, The Journal of Physical Chemistry C.

Interaction in multilayer clusters: a theoretical survey of [Sn@Cu 12 @Sn 20 ] 12− , a three-layer matryoshka-like intermetalloid

À. Muñoz-Castro, M. Rauhalahti, 2015 .

Spin-orbit effects on a gold-based superatom: a relativistic Jellium model.

R. Arratia-Pérez, À. Muñoz-Castro, R. Arratia‐Pérez, 2012, Physical chemistry chemical physics : PCCP.

Relativistic calculations of aminotroponiminate complexes containing group 15 (p, as, sb, bi) elements

L. Silaghi-Dumitrescu, D. M. Carey, R. Arratia-Pérez, 2011 .

Spin-orbit effects on electronic delocalization. Aromaticity in a discrete square tetrapalladium sandwich complex.

D. M. Carey, R. Arratia-Pérez, À. Muñoz-Castro, 2010, The Journal of chemical physics.

Ligand-Induced Cuboctahedral versus Icosahedral Core Isomerism within Eight-Electron Heterocyclic-Carbene-Protected Gold Nanoclusters.

J. Saillard, À. Muñoz-Castro, S. Kahlal, 2022, Inorganic chemistry.

[As@Ni12@As20]3− and [Sn@Cu12@Sn20]12− clusters. Related structures with different construction philosophy

D. M. Carey, C. Morales-Verdejo, À. Muñoz-Castro, 2015 .

Terminal and Internal Alkyne Complexes and Azide-Alkyne Cycloaddition Chemistry of Copper(I) Supported by a Fluorinated Bis(pyrazolyl)borate

H. V. Rasika Dias, À. Muñoz-Castro, Anurag Noonikara-Poyil, 2021, Molecules.

Bonding and 13C‐NMR properties of coinage metal tris(ethylene) and tris(norbornene) complexes: Evaluation of the role of relativistic effects from DFT calculations

H. V. Rasika Dias, À. Muñoz-Castro, 2022, J. Comput. Chem..

Analysis of the host–guest complex formation involving bridged hexameric pyridinium–phenyl rings in the HexaCage6+ host in suit[3]ane: insights from dispersion-corrected DFT calculations for a nanometric mechanically interlocked device

P. L. Rodríguez‐Kessler, À. Muñoz-Castro, R. Parreira, 2022, Journal of Nanostructure in Chemistry.

[(Me3 Si)Si]3 EtGe9 Pd(PPh3 ), a Pentafunctionalized Deltahedral Zintl Cluster: Synthesis, Structure, and Solution Dynamics.

À. Muñoz-Castro, Feng Li, S. C. Sevov, 2016, Angewandte Chemie.

[Ge9{Si(SiMe3)3}3{SnPh3}]: a tetrasubstituted and neutral deltahedral nine-atom cluster.

À. Muñoz-Castro, Feng Li, S. C. Sevov, 2012, Angewandte Chemie.

Advances in bonding and properties of inorganic systems from relativistic calculations in Latin America

R. Arratia-Pérez, À. Muñoz-Castro, Raul Guajardo‐Maturana, 2018, International Journal of Quantum Chemistry.

Gold(I) ethylene complexes supported by electron-rich scorpionates.

H. V. Rasika Dias, À. Muñoz-Castro, Jiang Wu, 2021, Chemical communications.

Development of Antibacterial and Antifungal Triazole Chromium(III) and Cobalt(II) Complexes: Synthesis and Biological Activity Evaluations

À. Muñoz-Castro, J. Hurtado, Edgar Nagles, 2018, Molecules.

Nature and Role of Formal Charge of the Ion Inclusion in Hexanuclear Platinium(Ii) Host-Guest Species. Insights from Relativistic Dft Calculations

P. L. Rodríguez‐Kessler, À. Muñoz-Castro, R. G. Maturana, 2022, SSRN Electronic Journal.

Eclipsed- and Staggered-[Ge18Pd3{EiPr3}6]2- (E = Si, Sn): Positional Isomerism in Deltahedral Zintl Clusters.

À. Muñoz-Castro, S. C. Sevov, Luis G. Perla, 2017, Journal of the American Chemical Society.

Relativistic effects on dative carbon-coinage metal bond. Evaluation of NHC-MCl (M = Cu, Ag, Au) from relativistic DFT

D. M. Carey, R. Arratia-Pérez, À. Muñoz-Castro, 2021 .

Synthesis and characterization of N-heterocyclic carbene-MOEt2 complexes (M = Cu, Ag, Au). Analysis of solvated auxiliary-ligand free [(NHC)M]+ species.

H. V. Rasika Dias, À. Muñoz-Castro, Guocang Wang, 2020, Physical chemistry chemical physics : PCCP.

Organic Azide and Auxiliary-Ligand-Free Complexes of Coinage Metals Supported by N-Heterocyclic Carbenes.

H. V. Rasika Dias, À. Muñoz-Castro, Guocang Wang, 2019, Inorganic chemistry.

Carbonyl complexes of copper(i) stabilized by bridging fluorinated pyrazolates and halide ions.

H. V. Rasika Dias, À. Muñoz-Castro, Pavel K. Mykhailiuk, 2019, Dalton transactions.

New bis(azolylcarbonyl)pyridine chromium(III) complexes as initiators for ethylene polymerization

D. M. Carey, R. Arratia-Pérez, À. Muñoz-Castro, 2011 .

Coordination Polymers Containing 1,3-Phenylenebis-((1H-1,2,4-triazol-1-yl)methanone) Ligand: Synthesis and ε-Caprolactone Polymerization Behavior

À. Muñoz-Castro, M. Macías, J. Hurtado, 2017, Molecules.

Tellurium(0) as a ligand: synthesis and characterization of 2-pyridyltellurolates of platinum(II) and structures of [Pt{2-Te-3-(R)C5H3N}2Te(PR'3)] (R = H or Me).

W. Kaim, R. Arratia-Pérez, À. Muñoz-Castro, 2010, Inorganic chemistry.

Intermolecular interaction energies and magnetic properties of spin-isolated multinuclear CuII complexes.

À. Muñoz-Castro, Renato Rabelo, M. Macías, 2020, Acta crystallographica Section B, Structural science, crystal engineering and materials.

Role of donor‐acceptor functional groups in N 3 P 3 cyclic‐triphosphazene backbone. Unraveling bonding characteristics from natural orbitals within an extended transition state‐natural orbital for the chemical valence scheme

R. Arratia-Pérez, À. Muñoz-Castro, Raul Guajardo‐Maturana, 2019, International Journal of Quantum Chemistry.

Reactivity of Dipyridyl Ditellurides with (Diphosphine)Pt0 and 2-Pyridyltellurolates with (Diphosphine)PtCl2 and Isolation of Different Structural Motifs of Platinum(II) Complexes

A. Rheingold, R. Arratia-Pérez, À. Muñoz-Castro, 2012 .

Water Dissociation of a Dinuclear Bis(3,5-dimethylpyrazolyl)methane Copper(II) Complex: X-ray Diffraction Structure, Magnetic Properties, and Characteristic Absorption of the (CuN2 Cl2 )2 Core

J. Martínez-Lillo, À. Muñoz-Castro, M. Macías, 2018, European Journal of Inorganic Chemistry.

Aromaticity introduced by antiferromagnetic ligand mediated metal–metal interactions. Insights from the induced magnetic response in [Cu6(dmPz)6(OH)6]

D. Sundholm, Heike Fliegl, À. Muñoz-Castro, 2017 .

[Sn8]6--bridged mixed-valence Zn(I)/Zn(II) in {[K2ZnSn8(ZnMes)]2}4- Inverse Sandwich-Type Cluster Supported by ZnI-ZnI Bond.

Zhong‐Ming Sun, À. Muñoz-Castro, N. Tkachenko, 2021, Angewandte Chemie.

σ-Aromaticity-Induced Stabilization of Heterometallic Supertetrahedral Clusters [Zn6Ge16]4- and [Cd6Ge16]4.

Zhong‐Ming Sun, À. Muñoz-Castro, N. Tkachenko, 2020, Angewandte Chemie.

Copper(I), Silver(I), and Gold(I) Ethylene Complexes of Fluorinated and Boron-Methylated Bis- and Tris(pyridyl)borate Chelators.

H. V. Rasika Dias, Mukundam Vanga, À. Muñoz-Castro, 2023, Inorganic chemistry.

On the Aromaticity and 13C-NMR Pattern of Pentagonal-Pyramidal Hexamethylbenzene Dication [C6(CH3)6]2+: A {C5(CH3)5}−–{CCH3}3+ Aggregate

À. Muñoz-Castro, D. Macleod-Carey, 2021, Chemistry.

[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

E. Molins, D. M. Carey, C. Morales-Verdejo, 2010 .

Heterobinuclear s-Indacene Rhodium Complexes : Synthesis and Characterization

E. Molins, H. Gornitzka, C. Morales-Verdejo, 2009 .

Coinage-metal pillarplexes hosts. Insights into host-guest interaction nature and luminescence quenching effects.

P. L. Rodríguez‐Kessler, À. Muñoz-Castro, Macarena Rojas‐Poblete, 2021, Physical chemistry chemical physics : PCCP.

A study on the versatility of metallacycles in host-guest chemistry: interactions in halide-centered hexanuclear copper(II) pyrazolate complexes.

À. Muñoz-Castro, Miguel Ponce-Vargas, 2014, Physical chemistry chemical physics : PCCP.

Bonding and magnetic response properties of several toroid structures. Insights of the role of Ni2S2 as a building block from relativistic density functional theory calculations.

À. Muñoz-Castro, 2011, The journal of physical chemistry. A.

Occurrence of Double Bond in π-Aromatic Rings: An Easy Way to Design Doubly Aromatic Carbon-Metal Structures

À. Muñoz-Castro, N. Tkachenko, A. Boldyrev, 2021, Molecules.

Local and global aromaticity in a molecular carbon nanobelt: insights from magnetic response properties in neutral and charged species.

À. Muñoz-Castro, 2018, Physical chemistry chemical physics : PCCP.

Application of a planar superatom model on [Hg(5)(C(CF(3))(2))]. Bonding and magnetic response considerations into a five-fold d(10)-d(10) metal cycle.

À. Muñoz-Castro, 2014, Physical chemistry chemical physics : PCCP.

Oxidative perhydroxylation of [closo-B12H12]2- to the stable inorganic cluster redox system [B12(OH)12](2-/*-): experiment and theory.

C. Duboc, W. Kaim, T. Schleid, 2010, Chemistry.

Structural, electronic and magnetic properties of copper(I) cubic clusters

R. Arratia-Pérez, P. L. Rodríguez‐Kessler, À. Muñoz-Castro, 2020 .

Electronic structure, molecular properties and electronic currents of the luminescent [Au3(CH3NCOCH3)3] cluster

D. M. Carey, R. Arratia-Pérez, À. Muñoz-Castro, 2009 .

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

N. Lopez-Barbosa, J. Osma, À. Muñoz-Castro, 2017 .

Facile synthesis of a luminescent copper(I) coordination polymer containing a flexible benzotriazole-based ligand: An effective catalyst for three-component azide-alkyne cycloaddition

À. Muñoz-Castro, J. Hurtado, N. Núñez-Dallos, 2019 .

On Heteronuclear Isoelectronic Alternatives to [Au13(dppe)5Cl2]3+: Electronic and Optical Properties of the 18-Electron Os@[Au12(dppe)5Cl2] Cluster from Relativistic Density Functional Theory Computations.

J. Saillard, P. L. Rodríguez‐Kessler, À. Muñoz-Castro, 2021, Inorganic chemistry.

Toward the Formation of N-Heterocyclic-Carbene-Protected Gold Clusters of Various Nuclearities. A Comparison with Their Phosphine-Protected Analogues from Density Functional Theory Calculations.

J. Saillard, À. Muñoz-Castro, S. Kahlal, 2020, Inorganic chemistry.

The paramagnetic and luminescent [Re 6Se 8I 6] 3- cluster. Its potential use as an antitumoral and biomarker agent

Zhiping Zheng, J. Stehberg, R. Arratia-Pérez, 2012 .

Geometrically specific imino complexes of the [Re6(μ3-Se)8]2+ core-containing clusters.

Zhiping Zheng, G. Nichol, R. Arratia-Pérez, 2011, Chemistry.

New mono and bimetallic iron complexes derived from partially methylated s-indacene. Evidence of a trinuclear iron s-indacene complex

D. M. Carey, C. Morales-Verdejo, R. Arratia-Pérez, 2014 .

Cluster-bound nitriles do not click with organic azides: unexpected formation of imino complexes of the [Re(6)(mu(3)-Se)(8)](2+) core-containing clusters.

Ethan Boroson, Zhiping Zheng, G. Nichol, 2010, Inorganic chemistry.

The bonding situation in heteromultimetallic carbonyl complexes.

G. Frenking, À. Muñoz-Castro, R. Parreira, 2020, Dalton transactions.

Spherical aromaticity in inorganic chemistry

Zhong‐Ming Sun, À. Muñoz-Castro, N. Tkachenko, 2021 .

Spin-orbit effect into isomerization barrier of small gold Clusters. Oh ↔ D2h Fluxionality of the Au62+ cluster Investigated by relativistic methods

R. Arratia-Pérez, À. Muñoz-Castro, D. Páez‐Hernández, 2017 .

From 8- to 18-Cluster Electrons Superatoms: Evaluation via DFT Calculations of the Ligand-Protected W@Au12(dppm)6 Cluster Displaying Distinctive Electronic and Optical Properties.

J. Saillard, À. Muñoz-Castro, S. Kahlal, 2023, Inorganic chemistry.

Endohedral Plumbaspherenes of the Group 9 Metals: Synthesis, Structure and Properties of the [M@Pb12]3- (M = Co, Rh, Ir) Ions.

P. Zavalij, B. Eichhorn, À. Muñoz-Castro, 2020, Chemistry.

On the ligand role in determining the compact or extended metallic core architecture in gold superatoms. Evaluation of electronic and optical properties from relativistic DFT for [Au11(dppp)5]3+ and [Au11(dppe)6]3+ clusters

À. Muñoz-Castro, 2022, Polyhedron.

Potential of N-heterocyclic carbene derivatives from Au13(dppe)5Cl2gold superatoms. Evaluation of electronic, optical and chiroptical properties from relativistic DFT

À. Muñoz-Castro, 2019, Inorganic Chemistry Frontiers.

Potential to stabilize 16-vertex tetrahedral coinage-metal cluster architectures related to Au20.

J. Saillard, R. Arratia-Pérez, À. Muñoz-Castro, 2019, Physical chemistry chemical physics : PCCP.

[Bi6Mo3(CO)9]4-: a multiple local σ-aromatic cluster containing a distorted Bi6 triangular prism.

Zhong‐Ming Sun, À. Muñoz-Castro, Jun Zhu, 2021, Chemical communications.

Electron count and electronic structure of bare icosahedral Au32 and Au33 ionic nanoclusters and ligated derivatives. Stable models with intermediate superatomic shell fillings.

J. Saillard, À. Muñoz-Castro, S. Kahlal, 2020, Physical chemistry chemical physics : PCCP.

Stabilizing heteroatom‐centered 16‐vertex group 11 tetrahedral architectures: Bonding and structural considerations toward versatile endohedral species

J. Saillard, R. Arratia-Pérez, À. Muñoz-Castro, 2019, International Journal of Quantum Chemistry.

Nature of the Dative Nitrogen-Coinage Metal Bond in Molecular Motors. Evaluation of NHC-M Pyrazine Bond (M=Cu, Ag, Au) from Relativistic DFT

P. L. Rodríguez‐Kessler, À. Muñoz-Castro, Raul Guajardo‐Maturana, 2023, Inorganica Chimica Acta.

Ternary aromatic and anti-aromatic clusters derived from the hypho species [Sn2Sb5]3−

Zhong‐Ming Sun, Yutao Xu, À. Muñoz-Castro, 2021, Nature Communications.

A sandwich-type cluster containing Ge@Pd3 planar fragment flanked by aromatic nonagermanide caps

Zhong‐Ming Sun, À. Muñoz-Castro, N. Tkachenko, 2020, Nature Communications.

[Au12 (SR)6 ]2- , As Smaller 8-Electron Gold Nanocluster Retaining an SP3 -Core. Evaluation of Bonding and Optical Properties from Relativistic DFT Calculations.

J. Saillard, À. Muñoz-Castro, 2018, Chemphyschem : a European journal of chemical physics and physical chemistry.

Coinage Metal Superatomic Cores: Insights into Their Intrinsic Stability and Optical Properties from Relativistic DFT Calculations.

J. Saillard, C. W. Liu, R. Arratia-Pérez, 2017, Chemistry.

Trimetallic deltahedral Zintl ions [Sn(9-m-n)Ge(m)Bi(n)]((4-n)-) for n = 1-4 and m = 0-(9 - n): a theoretical survey with prediction and rationalization of the possible structures.

À. Muñoz-Castro, S. C. Sevov, 2013, Physical chemistry chemical physics : PCCP.

Tri-metallic deltahedral Zintl ions: experimental and theoretical studies of the novel dimer [(Sn6Ge2Bi)2]4-.

À. Muñoz-Castro, S. C. Sevov, Miriam M. Gillett-Kunnath, 2012, Chemical communications.

Bonding and properties of superatoms. Analogs to atoms and molecules and related concepts from superatomic clusters

A. Tlahuice-Flores, À. Muñoz-Castro, A. Tlahuice‐Flores, 2018, International Journal of Quantum Chemistry.

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

À. Muñoz-Castro, R. G. Maturana, 2014 .

Magnetic Response Properties of Coinage Metal Macrocyles. Insights into the Induced Magnetic Field through the Analysis of [Cu5(Mes)5], [Ag4(Mes)4], and [Au5(Mes)5] (Mes = 2,4,6-Me3C6H2)

À. Muñoz-Castro, 2012 .

Theoretical study of the binding strength and magnetical response properties involved in the formation of the π-donor/π-acceptor [TTF–CBPQT]4+ host–guest system

À. Muñoz-Castro, C. Ulloa, R. G. Maturana, 2013 .

What is the driving force behind molecular triangles and their guests? A quantum chemical perspective about host-guest interactions.

À. Muñoz-Castro, R. Parreira, G. Caramori, 2020, Physical chemistry chemical physics : PCCP.

In Silico Design of Cylindrophanes: The Role of Functional Groups in a Fluoride Selective Host.

M. Mascal, À. Muñoz-Castro, R. Parreira, 2020, Chemphyschem : a European journal of chemical physics and physical chemistry.

How the electron-deficient cavity of heterocalixarenes recognizes anions: insights from computation.

T. Kar, À. Muñoz-Castro, R. Parreira, 2017, Physical chemistry chemical physics : PCCP.

Variation of through-space magnetic response properties upon the formation of cation–π interactions: a survey of [Ag(η-CH2CH2)3]+via DFT calculations

C. Morales-Verdejo, À. Muñoz-Castro, J. C. González, 2015 .

Doped deltahedral organo-Zintl superalkali cations

Madhurima Jana, À. Muñoz-Castro, S. Giri, 2020 .

Spherical aromaticity of all-metal [Bi@In8Bi12]3-/5- clusters.

Zhong‐Ming Sun, À. Muñoz-Castro, N. Tkachenko, 2019, Chemistry.

Catalytic effect of [trans-Cu(μ-OH)(μ-dmpz)]6 on the thermal decomposition of ammonium perchlorate

C. Morales-Verdejo, À. Muñoz-Castro, J. L. Arroyo, 2021, Polyhedron.

Evaluation of C60 and C70 analogs bearing Cyclo‐meta‐Phenylene faces as improved devices for Polymer:Fullerene solar cells from DFT calculations

À. Muñoz-Castro, Desmond MacLeod Carey, 2021 .

The simultaneous recognition mechanism of cations and anions using macrocyclic-iodine structures: insights from dispersion-corrected DFT calculations.

À. Muñoz-Castro, R. Parreira, R. Orenha, 2020, Physical chemistry chemical physics : PCCP.

Structural characterization and electronic properties of Ru-doped Cun (n = 1–12) clusters

J. G. Torres-Torres, P. L. Rodríguez‐Kessler, A. R. Rodríguez‐Domínguez, 2020 .

Nature of mercury inclusion in intermediate 6‐valence electron [M@Au8Hgx(PPh3)8]n+(M = Au, Pd, Pt;x= 0‐2) protected gold superatoms: Insights from relativistic density functional theory calculations

À. Muñoz-Castro, J. Hurtado, Raul Guajardo Maturana, 2020, International Journal of Quantum Chemistry.

σ‐Aromaticity‐Induced Stabilization of Heterometallic Supertetrahedral Clusters [Zn 6 Ge 16 ] 4− and [Cd 6 Ge 16 ] 4−

Zhong‐Ming Sun, À. Muñoz-Castro, N. Tkachenko, 2020, Angewandte Chemie.

Nature of C 60 and C 70 fullerene encapsulation in a porphyrin‐ and metalloporphyrin‐based cage: Insights from dispersion‐corrected density functional theory calculations

S. Mondal, À. Muñoz-Castro, Raul Guajardo‐Maturana, 2020, International Journal of Quantum Chemistry.

sp3-hybridization in superatomic clusters. Analogues to simple molecules involving the Au6 core

À. Muñoz-Castro, 2014 .

C50Cl10, a planar aromatic fullerene. Computational study of 13C-NMR chemical shift anisotropy patterns and aromatic properties.

A. Miralrio, L. E. Sansores, À. Muñoz-Castro, 2018, Physical chemistry chemical physics : PCCP.

Insights into metal–ligand and metal–metal interaction in coinage metal triangles. Insights of d10-d10, d10-d8 and d8-d8 contacts from [Au3In(CH3NCOCH3)3] (n = 2, 4, 6) via relativistic DFT calculations

À. Muñoz-Castro, R. G. Maturana, 2016 .

The usefulness of energy decomposition schemes to rationalize host-guest interactions.

Giovanni F Caramori, Ina Østrøm, Alexandre O Ortolan, 2020, Dalton transactions.

Ruthenium-mediated assembly and enhanced stability of heterometallic polystannides [Ru2Sn19]4− and [Ru2Sn20]6−

Zhong‐Ming Sun, À. Muñoz-Castro, N. Tkachenko, 2022, Nano Research.

Calculated molecular properties of triangular tribenzo and perfluoro-tribenzo trimercuronin macrocycles.

R. Arratia-Pérez, À. Muñoz-Castro, Desmond MacLeod Carey, 2010, The journal of physical chemistry. A.

Expansion of aromaticity magnetic criteria on multi-layer structures. Magnetic response and spherical aromaticity of Matryoshka-like [Sn@Cu12@Sn20]12- cluster.

À. Muñoz-Castro, A. Boldyrev, M. Kulichenko, 2019, Chemistry.

Symmetry collapse due to the presence of multiple local aromaticity in Ge244−

Dariusz W. Szczepanik, Zhong‐Ming Sun, À. Muñoz-Castro, 2022, Nature Communications.

Bridging Aromatic/Antiaromatic Units: Recent Advances in Aromaticity and Antiaromaticity in Main‐group and Transition‐Metal Clusters from Bonding and Magnetic Analyses

Zhong‐Ming Sun, À. Muñoz-Castro, N. Tkachenko, 2021, European Journal of Inorganic Chemistry.

“Bottled” spiro-doubly aromatic trinuclear [Pd2Ru]+ complexes

D. Balestri, G. Maestri, À. Muñoz-Castro, 2020, Chemical science.

Interplay Between Planar and Spherical Aromaticity. Shielding Cone Behavior in Dual Planar-Planar, Planar-Spherical and Spherical-Spherical Aromatics.

À. Muñoz-Castro, 2020, Chemphyschem : a European journal of chemical physics and physical chemistry.

All-metal σ-antiaromaticity in dimeric cluster anion {[CuGe9Mes]2}4.

Zhong‐Ming Sun, À. Muñoz-Castro, N. Tkachenko, 2020, Chemical communications.

Inside a superatom: the M7q (M=Cu, Ag, q=1+, 0, 1-) case.

R. Arratia-Pérez, À. Muñoz-Castro, D. Mac-Leod Carey, 2010, Chemphyschem : a European journal of chemical physics and physical chemistry.

Antenna effect by organometallic chromophores in bimetallic d-f complexes.

F. Ferraro, R. Arratia-Pérez, À. Muñoz-Castro, 2013, The journal of physical chemistry. A.

Nano-Saturn with an Ellipsoidal Body: Anthracene Macrocyclic Ring–C70 Complex

À. Muñoz-Castro, K. Wakamatsu, E. Tsurumaki, 2019, Bulletin of the Chemical Society of Japan.

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

Alvaro Muñoz-Castro, R. Bruce King, R. King, 2017, J. Comput. Chem..

A new method to radical anions derived from s-Indacene organobimetallic complexes, their ESR characterization

D. M. Carey, C. Morales-Verdejo, R. Arratia-Pérez, 2012 .

How does the acidic milieu interfere in the capability of ruthenium nitrosyl complexes to release nitric oxide?

À. Muñoz-Castro, N. Morgon, R. Parreira, 2020 .

Enhancement of the catalytic activity of fe phthalocyanine for the reduction of O 2 anchored to Au(111) via conjugated self-assembled monolayers of aromatic thiols as compared to Cu phthalocyanine

Alvaro Muñoz-Castro, Marcos Caroli Rezende, Maritza Páez, 2012 .

On the Cation-π capabilities of infinitene (∞). Evaluation of bonding and circular dichroism properties for Infinitene-Ag(I)n (n = 1–4) complexes from relativistic DFT calculations

À. Muñoz-Castro, Raul Guajardo‐Maturana, Carolina Olea Ulloa, 2023, Polyhedron.

Helicenes as Molecular Tweezers in the Formation of Cation-π Complexes. Bonding and Circular Dichroism Properties from Relativistic DFT Calculations.

À. Muñoz-Castro, R. Parreira, G. Caramori, 2018, Chemphyschem : a European journal of chemical physics and physical chemistry.

Th@C86, Th@C82, Th@C80, and Th@C76: role of thorium encapsulation in determining spherical aromatic and bonding properties on medium-sized endohedral metallofullerenes.

R. King, À. Muñoz-Castro, 2020, Physical chemistry chemical physics : PCCP.

Formation of Spherical Aromatic Endohedral Metallic Fullerenes. Evaluation of Magnetic Properties of M@C28 (M = Ti, Zr, and Hf) from DFT calculations.

R. King, À. Muñoz-Castro, 2017, Inorganic chemistry.

Toward Two-Dimensional Superatomic Honeycomb Structures. Evaluation of [Ge9(Si(SiMe3))3]− as Source of Ge9–Cluster Building Blocks for Extended Materials

À. Muñoz-Castro, Keisuke Takahashi, 2017 .

Surface on Surface. Survey of the Monolayer Gold-Graphene Interaction from Au12 and PAH via Relativistic DFT Calculations

J. Zagal, D. M. Carey, F. Mendizábal, 2016 .

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

Alvaro Muñoz-Castro, R. Bruce King, R. King, 2017, J. Comput. Chem..

Canonical orbital contributions to the magnetic fields induced by global and local diatropic and paratropic ring currents

Alvaro Muñoz-Castro, Nickolas D. Charistos, Michael P. Sigalas, 2017, J. Comput. Chem..

Bonding in gold-rare earth [Au2M] (M = Eu, Yb, Lu) ions. A strong covalent gold-lanthanide bond

À. Muñoz-Castro, D. Páez‐Hernández, R. Arratia‐Pérez, 2017 .

Metal containing cryptands as hosts for anions: evaluation of Cu(I)···X and π···X interactions in halide-tricopper(I) complexes through relativistic DFT calculations.

À. Muñoz-Castro, Miguel Ponce-Vargas, 2015, Physical chemistry chemical physics : PCCP.

Structural and electronic properties for Be-doped Ptn (n = 1-12) clusters obtained by DFT calculations.

P. L. Rodríguez‐Kessler, A. R. Rodríguez‐Domínguez, À. Muñoz-Castro, 2022, Physical chemistry chemical physics : PCCP.

On the structure and reactivity of PtnCun (n = 1-7) alloy clusters.

P. L. Rodríguez‐Kessler, A. R. Rodríguez‐Domínguez, À. Muñoz-Castro, 2021, Physical chemistry chemical physics : PCCP.

Structural, electronic and catalytic properties of bimetallic Pt Ag (n=1–7) clusters

P. L. Rodríguez‐Kessler, A. R. Rodríguez‐Domínguez, À. Muñoz-Castro, 2020 .

Reinterpreting the role of the catalyst formal potential. The case of thiocyanate electrooxidation catalyzed by con4-macrocyclic complexes

J. Zagal, D. M. Carey, À. Muñoz-Castro, 2012 .

Doping the Superatom with p‑Elements: The 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

À. Muñoz-Castro, Johanna Camacho González, 2016 .

On the ligand-core interaction in ligand-protected gold superatoms. Insights from Au25(XR)18 (X = S, Se, Te) via relativistic DFT calculations.

À. Muñoz-Castro, 2019, Physical chemistry chemical physics : PCCP.

Fulfilling the 2(N+1)2 Hirsch rule in smaller hollow fullerenes. Evaluation of long‐range magnetic behavior and NMR patterns of C28, , C24N4, and C28H4

À. Muñoz-Castro, 2018 .

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

J. Saillard, À. Muñoz-Castro, S. Kahlal, 2018, International Journal of Quantum Chemistry.

Triple 1D[triple bond, length as m-dash]1D superatomic bonding. Au22(dppo)6 as a Π4- and Δ2-triply bonded cluster based on Au11 assembled units.

À. Muñoz-Castro, 2019, Physical chemistry chemical physics : PCCP.

Aromatic character of [Au13]5+ and [MAu12]4+/6+ (M = Pd, Pt) cores in ligand protected gold nanoclusters - interplay between spherical and planar σ-aromatics.

À. Muñoz-Castro, A. Boldyrev, Nikita Fedik, 2019, Physical chemistry chemical physics : PCCP.

Evaluation of Hollow Golden Icosahedrons: Bonding and Spherical Aromatic Properties of [Au11 E]3- Superatoms (E=Se and Te) from Relativistic DFT calculations, Persistent Structures?

À. Muñoz-Castro, 2017, Chemphyschem : a European journal of chemical physics and physical chemistry.

Long-range magnetic response of toroidal boron structures: B16 and [Co@B16]-/3- species.

À. Muñoz-Castro, A. Boldyrev, I. Popov, 2017, Physical chemistry chemical physics : PCCP.

Magnetic Response of Aromatic Rings Under Rotation: Aromatic Shielding Cone of Benzene Upon Different Orientations of the Magnetic Field.

N. D. Charistos, À. Muñoz-Castro, A. Papadopoulos, 2017, Chemphyschem : a European journal of chemical physics and physical chemistry.

Band Gap Engineering and 14 Electron Superatoms in 2D Superoctahedral Boranes B4X2 (B, N, P, As, Sb)

R. M. Minyaev, À. Muñoz-Castro, V. Minkin, 2021, The Journal of Physical Chemistry C.

Aromaticity Survival in Hydrofullerenes: The Case of C66H4 with its π-Aromatic Circuits.

Dariusz W. Szczepanik, M. Solà, À. Muñoz-Castro, 2020, Chemistry.

Induced magnetic field in sp-hybridized carbon rings: analysis of double aromaticity and antiaromaticity in cyclo[2N]carbon allotropes.

N. D. Charistos, À. Muñoz-Castro, 2020, Physical chemistry chemical physics : PCCP.

Consequences of the curvature on the induced magnetic field: Case of helicenes.

N. D. Charistos, À. Muñoz-Castro, G. Merino, 2020, Chemistry.

Shielding cone behavior in the spherical aromatic He@C606−: origin of the record for the most shielded encapsulated 3He nucleus and comparison to He@C706−

À. Muñoz-Castro, J. Camacho Gonzalez, 2019, Journal of Molecular Modeling.

Understanding the aromaticity of C6X6 (X = H, F, Cl, Br, I). Insights from different theoretical criteria

E. Schott, X. Zarate, À. Muñoz-Castro, 2019, Chemical Physics Letters.

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.

N. D. Charistos, À. Muñoz-Castro, M. Sigalas, 2019, Physical chemistry chemical physics : PCCP.

Planar ten-membered 10-π-electron aromatic (CH)5(XH)5 {X = Ge, Sn} systems

S. Mondal, À. Muñoz-Castro, Pallavi Sarkar, 2018, Journal of Molecular Modeling.

The ability of Ex2Box4+ to interact with guests containing π‐electron‐rich and π‐electron‐poor moieties

À. Muñoz-Castro, R. Parreira, G. Caramori, 2018 .

Aromatic and antiaromatic spherical structures: use of long-range magnetic behavior as an aromatic indicator for bare icosahedral [Al@Al12]- and [Si12]2- clusters.

R. King, À. Muñoz-Castro, 2017, Physical chemistry chemical physics : PCCP.

D6h -Au42 Isomer: A Golden Aromatic Toroid Involving Superatomic π-Orbitals that Follow the Hückel (4n+2)π rule.

À. Muñoz-Castro, 2016, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

À. Muñoz-Castro, Miguel Ponce-Vargas, 2016 .

Relativistic DFT investigation of electronic structure effects arising from doping the Au25 nanocluster with transition metals.

C. Aikens, À. Muñoz-Castro, Christine M. Aikens, 2017, Nanoscale.

Carbon-free sandwich compounds based on arsenic and antimony with icosahedral metal cores

G. Frenking, Zhong‐Ming Sun, À. Muñoz-Castro, 2023, Nature Synthesis.

Theoretical study of chloride complexes with hybrid macrocycles

À. Muñoz-Castro, R. Parreira, R. Orenha, 2021 .

On the cation-π capabilities of small all sp2-carbon host structures. Evaluation of [6.8]3cyclacene from relativistic DFT calculations

À. Muñoz-Castro, R. Parreira, Raul Guajardo‐Maturana, 2018, International Journal of Quantum Chemistry.

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.

C. Morales-Verdejo, À. Muñoz-Castro, Wilson Caimanque-Aguilar, 2017, The journal of physical chemistry. A.

Toward the synthetic control of the HOMO-LUMO gap in binuclear systems: insights from density functional calculations.

C. Morales-Verdejo, À. Muñoz-Castro, J. Manríquez, 2010, Inorganic chemistry.

The Nature of the Central Halide Encapsulation in Bambusuril Hosts (BU[6]). Structural and Interaction Energy Insights in BU[6].X- (X=Cl, Br, I) from Relativistic DFT Calculations

À. Muñoz-Castro, R. Parreira, G. Caramori, 2023, Inorganica Chimica Acta.

Stabilizing Role of Halide Ions in Endohedral [20]Silafulleranes: Insights from DFT Calculations toward Silicon Nanocages

À. Muñoz-Castro, Miguel Ponce-Vargas, 2018 .

Au11Re: A hollow or endohedral binary cluster?

À. Muñoz-Castro, Desmond MacLeod Carey, 2018, Chemical Physics Letters.

A superatomic molecule under the spin‐orbit coupling: Insights from the electronic properties in the thiolate‐protected Au38(SR)24 cluster

À. Muñoz-Castro, 2018 .

Box‐Shaped Hosts: Evaluation of the Interaction Nature and Host Characteristics of ExBox Derivatives in Host‐Guest Complexes from Computational Methods

À. Muñoz-Castro, G. Caramori, 2021, Chemical Reactivity in Confined Systems.

Theoretical insights into the adsorption of neutral, radical and anionic thiophenols on gold(111).

F. Mendizábal, À. Muñoz-Castro, S. Miranda-Rojas, 2013, Physical chemistry chemical physics : PCCP.

Theoretical and experimental study of bonding and optical properties of self-assembly metallophthalocyanines complexes on a gold surface. A survey of the substrate-surface interaction

J. Zagal, F. Mendizábal, À. Muñoz-Castro, 2011 .

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.

À. Muñoz-Castro, Miguel Ponce-Vargas, Carolina Olea Ulloa, 2018, Physical chemistry chemical physics : PCCP.

The Interplay of d and f Orbitals in the Chemistry of the Early Actinides: High Spin Versus Low Spin

R. King, À. Muñoz-Castro, 2023, Inorganica Chimica Acta.

Structure effects of Pt15 clusters for the oxygen reduction reaction: first-principles calculations.

A. R. Rodríguez‐Domínguez, À. Muñoz-Castro, J. L. Cabellos, 2023, Physical chemistry chemical physics : PCCP.

Spin–orbit effects in cluster chemistry: Considerations and applications for rationalization of their properties

À. Muñoz-Castro, R. Arratia‐Pérez, 2023, Chemical Physics Reviews.

Single, double, and triple intercluster bonds: analyses of M2Au36(SR)24 (M = Au, Pd, Pt) as 14-, 12- and 10-ve superatomic molecules.

À. Muñoz-Castro, 2019, Chemical communications.

When SF5 outplays CF3: effects of pentafluorosulfanyl decorated scorpionates on copper

H. V. Rasika Dias, À. Muñoz-Castro, Pavel K. Mykhailiuk, 2021, Chemical science.

Intermediate Silver Doping of Au25(SR)18: Variation of Electronic, Optical, and Chiroptical Properties along Au25-xAgx(SH)18- (x = 0-12) Stoichiometry from DFT Calculations.

À. Muñoz-Castro, S. Knoppe, 2023, Inorganic chemistry.

Structural Evolution and Electronic Properties of Intermediate Sized Tin (n=33--60) Clusters

A. R. Rodríguez‐Domínguez, À. Muñoz-Castro, P. Rodríguez‐Kessler, 2021, Advanced Theory and Simulations.

Systematic cluster growth: a structure search method for transition metal clusters.

A. R. Rodríguez‐Domínguez, À. Muñoz-Castro, P. Rodríguez‐Kessler, 2021, Physical chemistry chemical physics : PCCP.

Charge delocalization and aromaticity of doubly reduced double-walled carbon nanohoops.

N. D. Charistos, À. Muñoz-Castro, Rafael Lingas, 2023, Physical chemistry chemical physics : PCCP.

Antifungal activity of Co(II) and Cu(II) complexes containing 1,3-bis(benzotriazol-1-yl)-propan-2-ol on the growth and virulence traits of fluconazole-resistant Candida species: synthesis, DFT calculations, and biological activity

À. Muñoz-Castro, J. Hurtado, Martha V Roa-Cordero, 2023, BMC Chemistry.

Insight Into the Stability and Electronic and Optical Properties of N-Heterocyclic Carbene Analogues of Halogen/Phosphine-Protected Au13 Superatomic Clusters.

J. Saillard, À. Muñoz-Castro, S. Kahlal, 2022, The journal of physical chemistry. A.

C50Cl10, a planar aromatic fullerene. Computational study of 13C-NMR chemical shift anisotropy patterns and aromatic properties.

A. Miralrio, L. E. Sansores, À. Muñoz-Castro, 2018, Physical chemistry chemical physics : PCCP.

Relativistic effects in bonding and isomerization energy of the superheavy roentgenium (111Rg) cyanide

D. M. Carey, À. Muñoz-Castro, G. Malli, 2012 .

Carbonyl complexes of copper(i) stabilized by bridging fluorinated pyrazolates and halide ions.

H. V. Rasika Dias, À. Muñoz-Castro, Pavel K. Mykhailiuk, 2019, Dalton transactions.

[Ge9{Si(SiMe3)3}3{SnPh3}]: a tetrasubstituted and neutral deltahedral nine-atom cluster.

À. Muñoz-Castro, Feng Li, S. C. Sevov, 2012, Angewandte Chemie.

SYNTHESIS, CHARACTERIZATION OF A NEW CARBONYLATED ZIRCONIUM METALLOCENE USING A DICHLORO-ZIRCONOCENE DERIVED FROM PARTIALLY ALKYLATED S-INDACENE

À. Muñoz-Castro, Juan F. Araneda, J. Manríquez, 2009 .

Structure and stability of Mo-doped Cu (n = 1–12) clusters: DFT calculations

À. Muñoz-Castro, P. Rodríguez-Kessler, 2023, Inorganica Chimica Acta.

Induced Magnetic Field of Fullerenes: Role of σ- and π- Contributions to Spherical Aromatic, Nonaromatic, and Antiaromatic Character in C60q (q = +10, 0, −6, −12), and Related Alkali-Metal Decorated Building Blocks, Li12C60 and Na6C60

N. D. Charistos, À. Muñoz-Castro, 2018 .