G. Merino

发表

Endohedral gas adsorption by cucurbit[7]uril: a theoretical study.

P. Chattaraj, S. Pan, G. Jana, 2017, Physical chemistry chemical physics : PCCP.

Noble‐Noble Strong Union: Gold at Its Best to Make a Bond with a Noble Gas Atom

P. Chattaraj, S. Pan, G. Jana, 2019, ChemistryOpen.

Borazine: to be or not to be aromatic

E. Chamorro, T. Heine, Rafael Islas, 2007 .

Molecular CsF5 and CsF2+.

R. Hoffmann, M. Miao, A. Rogachev, 2015, Angewandte Chemie.

Molecular CsF5and CsF2

R. Hoffmann, M. Miao, A. Rogachev, 2015 .

Probing Hyperconjugative Aromaticity of Monosubstituted Cyclopentadienes

Jun Zhu, G. Merino, Tingting Sun, 2018, Asian Journal of Organic Chemistry.

Noble Gas Binding Ability of Metal‐Bipyridine Monocationic Complexes (Metal=Cu, Ag, Au): A Computational Study

Ranajit Saha, P. Chattaraj, S. Pan, 2016 .

MNgCCH (M = Cu, Ag, Au; Ng = Xe, Rn): The First Set of Compounds with M-Ng-C Bonding Motif.

P. Chattaraj, S. Pan, G. Jana, 2017, The journal of physical chemistry. A.

Noble gas supported B3+ cluster: formation of strong covalent noble gas–boron bonds

Ranajit Saha, P. Chattaraj, S. Pan, 2016 .

Recent developments and future prospects of all-metal aromatic compounds.

J. M. Ugalde, J. M. Mercero, A. Boldyrev, 2015, Chemical Society reviews.

Li2B24: the simplest combination for a three-ring boron tube.

Gabriel Merino, José Luis Cabellos, Jorge Barroso, 2019, Nanoscale.

Structural effects of alkali-metals on the B12 skeleton.

X. Zarate, G. Merino, Zhong-hua Cui, 2020, Physical chemistry chemical physics : PCCP.

The induced magnetic field in cyclic molecules.

G. Seifert, T. Heine, G. Merino, 2004, Chemistry.

Scalar and Spin-Orbit Relativistic Corrections to the NICS and the Induced Magnetic Field: The case of the E12(2-) Spherenes (E = Ge, Sn, Pb).

W. Tiznado, Edison Osorio, Abril C. Castro, 2010, Journal of chemical theory and computation.

Do planar tetracoordinate tin complexes really exist?

Edison Osorio, G. Merino, Ernesto Rufino-Felipe, 2013, Dalton transactions.

Ligand-Supported E3 Clusters (E=Si-Sn).

G. Frenking, Edison Osorio, Ranajit Saha, 2017, Chemistry.

Celebrating the 150th anniversary of the Kekulé benzene structure.

M. Solà, G. Merino, 2016, Physical chemistry chemical physics : PCCP.

Bonding and Mobility of Alkali Metals in Helicenes.

M. A. Fernández-Herrera, S. Pan, F. Ortíz-Chi, 2018, Chemistry.

A Spinning Umbrella: Carbon Monoxide and Dinitrogen Bound MB12- Clusters (M = Co, Rh, Ir).

Ranajit Saha, P. Chattaraj, S. Pan, 2017, The journal of physical chemistry. A.

New seven membered palladacycles: C-Br bond activation of 2-bromo-pyridine derivative by Pd(II).

E. Álvarez, Luis M. De Leon-Rodriguez, Jorge A. López, 2011, Dalton transactions.

Boron rings enclosing planar hypercoordinate group 14 elements.

P. Schleyer, Keigo Ito, T. Heine, 2007, Journal of the American Chemical Society.

Dynamic characterization of crystalline fluorophores with conformationally flexible tetrahydrocarbazole frameworks

Marcus J. Jellen, G. Merino, Braulio Rodríguez‐Molina, 2020 .

Is Al2Cl6 aromatic? Cautions in superficial NICS interpretation.

J. J. Torres, W. Tiznado, Rafael Islas, 2013, The journal of physical chemistry. A.

A Comprehensive Picture of the Structures, Energies, and Bonding in [SO4(H2O)n]2-, n=1-6.

A. Restrepo, E. Flórez, N. Acelas, 2019, The journal of physical chemistry. A.

Microsolvation of small cations and anions

A. Restrepo, E. Flórez, N. Acelas, 2018, International Journal of Quantum Chemistry.

Why CpAl–Cr(CO)5 is linear while CpIn–Cr(CO)5 is not? Understanding the structure and bonding of the CpE–Cr(CO)5 (E = Group 13 element) complexes

S. Mondal, S. Pan, E. Flórez, 2016, Theoretical Chemistry Accounts.

D3h CN3Be3+ and CO3Li3+: viable planar hexacoordinate carbon prototypes.

Yan-Bo Wu, Zhi‐Xiang Wang, Rafael Islas, 2012, Physical chemistry chemical physics : PCCP.

Substituent Effects on 31P NMR Chemical Shifts and 1JP–Se of triarylselenophosphates

G. Merino, Mario Sánchez, Javier Hernández, 2010 .

The tri–μ–hydrido–bis[(η5–C5Me5)aluminum(III)] theoretical study, the assets of sandwiched M2H3 (M of 13th group elements) stability

A. Jarid, D. Cherqaoui, Abdeladim Guermoune, 2010, Journal of molecular modeling.

Structure and stability of the Si4Lin (n = 1–7) binary clusters

Kelling J. Donald, W. Tiznado, J. C. Santos, 2012 .

Eyringpy : A program for computing rate constants in the gas phase and in solution

A. Galano, S. Pan, F. Ortíz-Chi, 2018, International Journal of Quantum Chemistry.

Investigation of a copper(I) biquinoline complex for application in dye-sensitized solar cells

N. Robertson, G. Oskam, D. Mattia, 2013 .

Deciphering the Structural Evolution and Electronic Properties of Magnesium Clusters: An Aromatic Homonuclear Metal Mg17 Cluster.

Cheng Lu, X. Kuang, Xinxin Xia, 2016, The journal of physical chemistry. A.

Aromaticity of metallabenzenes and related compounds.

G. Frenking, Israel Fernández, G. Merino, 2015, Chemical Society reviews.

The strongest CO binding and the highest C-O stretching frequency.

G. Frenking, Ranajit Saha, P. Chattaraj, 2017, Physical chemistry chemical physics : PCCP.

Noble gas endohedral fullerenes

S. Pan, G. Merino, Said Jalife, 2020, Chemical science.

Radon hydrides: structure and bonding.

F. Bickelhaupt, G. Merino, J. Jiménez-Halla, 2011, Physical chemistry chemical physics : PCCP.

Delocalization in Substituted Benzene Dications: A Magnetic Point of View

Rafael Islas, G. Merino, Mesías Orozco-Ic, 2020, ChemistryOpen.

Thermal decomposition of diethyl ketone triperoxide in methyl methacrylate: Theoretical and experimental study of the initial solvation state and its influence on the polymerization process

G. Morales, D. Grande, G. Barreto, 2016 .

Carbo-cages: a computational study.

J. M. Ugalde, M. A. Fernández-Herrera, P. Chattaraj, 2014, The Journal of organic chemistry.

Acid Dissociation in (HX)n(H2O)n Clusters (X = F, Cl, Br, I; n = 2, 3).

F. Ortíz-Chi, G. Merino, Eugenia Dzib, 2019, Chemphyschem : a European journal of chemical physics and physical chemistry.

Planar tetracoordinate fluorine atoms†

X. Zarate, F. Ortíz-Chi, G. Merino, 2020, Chemical science.

Planar Hexacoordinate Carbons: Half Covalent, Half Ionic.

W. Tiznado, Diego Inostroza, G. Merino, 2020, Angewandte Chemie.

Boron Nanowheels with Axles Containing Noble Gas Atoms: Viable Noble Gas Bound M©B10- Clusters (M=Nb, Ta).

Edison Osorio, Ranajit Saha, P. Chattaraj, 2018, Chemistry.

The Magnetic Response of Starphenes

G. Merino, Mesías Orozco-Ic, 2021, Chemistry.

Magnetically Induced Ring-Current Strengths of Planar and Nonplanar Molecules: New Insights from the Pseudo-π Model.

D. Sundholm, G. Merino, Mesías Orozco-Ic, 2021, The journal of physical chemistry. A.

Molecular Helmholtz coils.

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

CAl4Be and CAl3Be2(-): global minima with a planar pentacoordinate carbon atom.

T. Heine, Yan-Bo Wu, Zhi‐Xiang Wang, 2010, Chemical communications.

Planar tetracoordinate carbon in extended systems.

R. Hoffmann, M. Méndez-Rojas, A. Vela, 2004, Journal of the American Chemical Society.

(C5M2-n)(n-) (M = Li, Na, K, and n = 0, 1, 2). A new family of molecules containing planar tetracoordinate carbons.

M. Méndez-Rojas, A. Vela, G. Merino, 2003, Journal of the American Chemical Society.

Theoretical Study of the Thermal Dissociation Mechanism of AH4 (A ) Si, Ge, Sn, Pb)

A. Vela, G. Merino, S. Escalante, 2004 .

What is the maximum coordination number in a planar structure?

T. Heine, G. Merino, 2012, Angewandte Chemie.

Planar tetracoordinate carbon in CE42− (E = Al–Tl) clusters

J. M. Ugalde, M. Méndez-Rojas, J. M. Mercero, 2012 .

Planar pentacoordinate silicon and germanium atoms.

Yi‐hong Ding, G. Merino, Zhong-hua Cui, 2020, Chemical communications.

Improvement in hydrogen binding ability of closo-dicarboranes via functionalization and designing of extended frameworks

S. Pan, Lili Zhao, G. Merino, 2018, Journal of Molecular Modeling.

Molecules with high bond orders and ultrashort bond lengths: CrU, MoU, and WU.

F. Ruipérez, I. Infante, G. Merino, 2013, Inorganic chemistry.

Analysis of aromaticity in planar metal systems using the linear response kernel.

S. Fias, P. Geerlings, M. Audiffred, 2013, The journal of physical chemistry. A.

B3Al4+: A Three-Dimensional Molecular Reuleaux Triangle

X. Zarate, D. Sundholm, S. Pan, 2022, Molecules.

Starlike Aluminum—Carbon Aromatic Species.

Yan-Bo Wu, Zhi‐Xiang Wang, Rafael Islas, 2011 .

Starlike aluminum-carbon aromatic species.

Yan-Bo Wu, Zhi‐Xiang Wang, Rafael Islas, 2011, Chemistry.

Dynamical behavior of boron clusters.

Lei Liu, Thomas Heine, Kelling J. Donald, 2016, Nanoscale.

How Far Can One Push the Noble Gases Towards Bonding?: A Personal Account

Ranajit Saha, P. Chattaraj, S. Pan, 2019, Molecules.

Planar pentacoordinate carbon in CGa5+ derivatives.

P. Chattaraj, S. Pan, Lili Zhao, 2018, Physical chemistry chemical physics : PCCP.

Reply to the 'Comment on "Exploiting electronic strategies to stabilize a planar tetracoordinate carbon in cyclic aromatic hydrocarbons"' by V. S. Thimmakondu, Chem. Commun., 2019, DOI.

W. Tiznado, F. Ferraro, S. Pan, 2019, Chemical communications.

The 9-homocubyl cation rearrangement revisited.

M. A. Fernández-Herrera, J. Wu, P. von Ragué Schleyer, 2015, Chemical communications.

What is the structure of Si 3 H 5

M. Méndez-Rojas, K. Pannell, G. Merino, 2010 .

Metastable behavior of noble gas inserted tin and lead fluorides.

Pratim K Chattaraj, Gabriel Merino, Sudip Pan, 2015, Physical chemistry chemical physics : PCCP.

Stable NCNgNSi (Ng=Kr, Xe, Rn) Compounds with Covalently Bound C-Ng-N Unit: Possible Isomerization of NCNSi through the Release of the Noble Gas Atom.

Pratim K Chattaraj, Gourhari Jana, Gabriel Merino, 2018, Chemistry.

Theoretical study of the propagation barrier of ethylene polymerization with TiR2 (R=OCH3 or CN): The importance of the β-agostic interactions

G. Seifert, T. Heine, H. A. Abreu, 2006 .

Back to basics: identification of reaction intermediates in the mechanism of a classic ligand substitution reaction on Vaska's complex

S. Pan, G. Merino, J. Jiménez-Halla, 2016 .

Inducing magnetic communication in caged dinuclear Co(II) systems.

M. Singh, G. Rajaraman, Y. Reyes-Ortega, 2015, Dalton transactions.

Syntheses and Characterization by NMR Spectroscopy and X-ray Diffraction of Complexes Derived from Metals of Groups 2 and 13 and the Ligand Bis(3,5-di-tert-butyl-1-hydroxy-2-phenyl)amine

F. Martínez-Martínez, R. Contreras, Carlos Camacho-Camacho, 1999 .

The smallest and one of the brightest. Efficient preparation and optical description of the parent borondipyrromethene system.

Ben Zhong Tang, Gabriel Merino, Rongrong Hu, 2009, The Journal of organic chemistry.

Is it possible to achieve a complete desaturation of cycloalkanes promoted by o-benzyne?

M. A. Fernández-Herrera, F. Cossío, Israel Fernández, 2015, Chemical communications.

Experimental electron density study of tetrakis-mu-(acetylsalicylate)dicopper(II): a polymeric structure with Cu...Cu short contacts.

B. Fraisse, N. Ghermani, M. Méndez-Rojas, 2010, Inorganic chemistry.

Chapter 12 Theoretical design of electronically stabilized molecules containing planar tetracoordinate carbons

M. Méndez-Rojas, A. Vela, G. Merino, 2007 .

The many ways to have a quintuple bond.

Kelling J. Donald, Jason S. D’Acchioli, R. Hoffmann, 2007, Journal of the American Chemical Society.

Understanding the high reactivity of triazolinediones in Diels-Alder reactions. A DFT study

M. A. Fernández-Herrera, J. Sandoval-Ramírez, L. Domingo, 2014, Journal of Molecular Modeling.

E3 M3+ (E=C-Pb, M=Li-Cs) Clusters: The Smallest Molecular Stars.

S. Pan, G. Merino, Mesías Orozco-Ic, 2017, Chemistry.

Plane and simple: planar tetracoordinate carbon centers in small molecules.

Kelling J. Donald, G. Merino, Bernard K. Wittmaack, 2012, Physical chemistry chemical physics : PCCP.

Recent advances in planar tetracoordinate carbon chemistry

Thomas Heine, Alberto Vela, Gabriel Merino, 2007, J. Comput. Chem..

Structure, stability, and nature of bonding in carbon monoxide bound EX3+ complexes (E = group 14 element; X = H, F, Cl, Br, I)

Anand Kumar, Pratim Kumar Chattaraj, Gabriel Merino, 2016, J. Comput. Chem..

Triggering the dynamics of a carbazole-p-[phenylene-diethynyl]-xylene rotor through a mechanically induced phase transition.

Marcus J. Jellen, A. Núñez-Pineda, G. Merino, 2019, Chemical communications.

Selectivity in Gas Adsorption by Molecular Cucurbit[6]uril

M. A. Fernández-Herrera, Ranajit Saha, P. Chattaraj, 2016 .

Hydrogen Bonded Crystalline Molecular Machines with Ultrafast Rotation and Displacive Phase Transitions.

Marcus J. Jellen, J. Rodríguez‐Hernández, G. Merino, 2020, Chemistry.

Exploring the potential energy surface of E₂P₄ clusters (E=Group 13 element): the quest for inverse carbon-free sandwiches.

M. Solà, M. Swart, Abril C. Castro, 2014, Chemistry.

Structure of V-doped Pd (n = 2–12) clusters and their ability for H2 dissociation

P. L. Rodríguez‐Kessler, A. R. Rodríguez‐Domínguez, Fernando Murillo, 2018, International Journal of Hydrogen Energy.

Revisiting the racemization mechanism of helicenes.

Gabriel Merino, José Luis Cabellos, Jorge Barroso, 2018, Chemical communications.

Tailoring the cavities of hydrogen-bonded amphidynamic crystals using weak contacts: towards faster molecular machines

Marcus J. Jellen, S. Teat, G. Merino, 2020, Chemical science.

Noble gas encapsulated B40 cage.

Pratim K Chattaraj, Gabriel Merino, Sudip Pan, 2018, Physical chemistry chemical physics : PCCP.

Unravelling phenomenon of internal rotation in B13+ through chemical bonding analysis.

Thomas Heine, Gabriel Merino, Gerardo Martínez-Guajardo, 2011, Chemical communications.

Structure and stability of Si 6Li 6: Aromaticity vs polarizability

J. C. Santos, G. Merino, M. Contreras, 2010 .

Modulation of an Anagostic Interaction in SiPSi-Type Pincer Platinum Complexes

S. Pan, S. Sabo-Etienne, M. Grellier, 2018, Organometallics.

Methyl methacrylate as solvent for the thermal decomposition of the cyclic molecule pinacolone diperoxide: Toward the polymerization process

G. Morales, G. Barreto, A. Espinoza-Martinez, 2019, Journal of Polymer Science Part A: Polymer Chemistry.

Mechanistic Elucidation of the 2‐Norbornyl to 1,3‐Dimethylcyclopentenyl Cation Isomerization

P. Schleyer, M. A. Fernández-Herrera, G. Merino, 2014 .

Cyanide-isocyanide isomerization: stability and bonding in noble gas inserted metal cyanides (metal = Cu, Ag, Au).

Lili Zhao, Pratim K Chattaraj, Gourhari Jana, 2018, Physical chemistry chemical physics : PCCP.

A noble interaction: An assessment of noble gas binding ability of metal oxides (metal = Cu, Ag, Au)

Ranajit Saha, P. Chattaraj, S. Pan, 2016 .

A coupled‐cluster study on the noble gas binding ability of metal cyanides versus metal halides (metal = Cu, Ag, Au)

Ashutosh Gupta, Pratim Kumar Chattaraj, Gabriel Merino, 2015, J. Comput. Chem..

Three-membered Rings with One Silicon, Germanium, Tin or Lead Atom

M. Méndez-Rojas, G. Merino, 2008 .

Isomerization and luminescent properties of Schiff-base aluminum complexes containing 1H-pyrrole-2-carbaldehyde moieties

Fabio A. Vengoechea-Gómez, G. Merino, M. Muñoz-Hernández, 2018, Inorganica Chimica Acta.

The base-catalyzed keto-enol tautomerism of chrysophanol anthrone. A DFT investigation of the base-catalyzed reaction

Fernando J. Tun-Rosado, G. Mena-Rejón, Fernando Murillo, 2019, Molecular Simulation.

The cubyl cation rearrangements.

M. A. Fernández-Herrera, S. Mondal, G. Merino, 2016, Chemical communications.

The hydrogen trapping potential of some Li-doped star-like clusters and super-alkali systems.

P. Chattaraj, S. Pan, G. Merino, 2012, Physical chemistry chemical physics : PCCP.

Structural Evolution of the Rhodium-Doped Silver Clusters AgnRh (n ≤ 15) and Their Reactivity toward NO

S. Pan, P. L. Rodríguez‐Kessler, E. Flórez, 2017 .

Intramolecular structure and dynamics of mequinol and guaiacol in the gas phase: Rotationally resolved electronic spectra of their S1 states.

J. Yi, M. Schmitt, D. Pratt, 2015, Journal of Chemical Physics.

What governs nitrogen configuration in substituted aminophosphines

Matthew D. Wodrich, C. Corminboeuf, M. Wodrich, 2009 .

Prediction of Natural Product Classes Using Machine Learning and 13C NMR Spectroscopic Data

Victor Uc Cetina, Gabriel Merino, Saúl H. Martínez-Treviño, 2020, J. Chem. Inf. Model..

Microsolvation of NO3 -: Structural exploration and bonding analysis

Sukanta Mondal, Gabriel Merino, José Luis Cabellos, 2016 .

Nitrogen–Silicon Heterodoping of Carbon Nanotubes

M. Terrones, H. Terrones, A. Elías, 2013 .

Comparative Study on the Noble-Gas Binding Ability of BeX Clusters (X = SO4, CO3, O).

Ranajit Saha, P. Chattaraj, S. Pan, 2015, The journal of physical chemistry. A.

Pentadienyl Complexes of Alkali Metals: Structure and Bonding†

Kelling J. Donald, T. Heine, H. Beltrán, 2008 .

Stabilizing carbon-lithium stars.

William Tiznado, Kelling J. Donald, Gabriel Merino, 2011, Physical chemistry chemical physics : PCCP.

Do cooperative proton-hydride interactions explain the gas-solid structural difference of BH3NH3?

V. Bakhmutov, A. Vela, G. Merino, 2002 .

Potential energy surfaces of WC6 clusters in different spin states.

C Z Hadad, Elizabeth Florez, Gabriel Merino, 2014, The journal of physical chemistry. A.

Evaluation of restricted probabilistic cellular automata on the exploration of the potential energy surface of Be6B11−

Gabriel Merino, William Tiznado, Jorge Barroso, 2020, Theoretical Chemistry Accounts.

Designing 3-D molecular stars.

Jesus M. Ugalde, William Tiznado, Gabriel Merino, 2009, Journal of the American Chemical Society.

Isomerization energy decomposition analysis for highly ionic systems: case study of starlike E5Li7(+) clusters.

William Tiznado, Kelling J. Donald, Gabriel Merino, 2013, Chemistry.

Planar tetracoordinate carbon versus planar tetracoordinate boron: the case of CB4 and its cation.

Yi‐hong Ding, G. Merino, Zhong-hua Cui, 2011, Journal of the American Chemical Society.

Structure and Bonding in CE5- (E=Al-Tl) Clusters: Planar Tetracoordinate Carbon versus Pentacoordinate Carbon.

Gabriel Merino, José Luis Cabellos, Jorge Barroso, 2018, Chemistry, an Asian journal.

Planar pentacoordinate carbons in CBe5(4-) derivatives.

J. M. Mercero, Rafael Islas, I. Infante, 2015, Physical chemistry chemical physics : PCCP.

Stop rotating! One substitution halts the B19₁₉⁻ motor.

William Tiznado, Kelling J. Donald, Gabriel Merino, 2014, Chemical communications.

Planar tetracoordinate carbons in cyclic hydrocarbons.

G. Seifert, T. Heine, M. Méndez-Rojas, 2005, Organic letters.

Communication: chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspective.

X. López, J. M. Matxain, F. Ruipérez, 2013, The Journal of chemical physics.

The nature of chemical bonds from PNOF5 calculations.

X. López, J. M. Matxain, J. Uranga, 2012, Chemphyschem : a European journal of chemical physics and physical chemistry.

σ and π contributions to the induced magnetic field: Indicators for the mobility of electrons in molecules

Thomas Heine, Gabriel Merino, Rafael Islas, 2007, J. Comput. Chem..

Noble Gas Inserted Metal Acetylides (Metal = Cu, Ag, Au).

P. Chattaraj, S. Pan, G. Jana, 2018, The journal of physical chemistry. A.

Li2 B12 and Li3 B12 : Prediction of the Smallest Tubular and Cage-like Boron Structures.

Gabriel Merino, José Luis Cabellos, Sudip Pan, 2018, Angewandte Chemie.

Planar or tetrahedral? A ternary 17-electron CBe5H4+ cluster with planar pentacoordinate carbon.

Hua‐Jin Zhai, G. Merino, Jin-Chang Guo, 2020, Chemical communications.

B10M2 (M = Rh, Ir): finally a stable boron-based icosahedral cluster.

Gabriel Merino, Jorge Barroso, Ximena Zarate, 2019, Chemical communications.

E5 M7+ (E=C-Pb, M=Li-Cs): A Source of Viable Star-Shaped Clusters.

William Tiznado, Gabriel Merino, Jorge Barroso, 2018, Chemistry, an Asian journal.

B19-: an aromatic Wankel motor.

J. Oscar C. Jiménez-Halla, Thomas Heine, Gabriel Merino, 2010, Angewandte Chemie.

Ab initio study on the stability of Ng(n)Be₂N₂, Ng(n)Be₃N₂ and NgBeSiN₂ clusters.

Pratim K Chattaraj, Gabriel Merino, José Luis Cabellos, 2014, Chemphyschem : a European journal of chemical physics and physical chemistry.

Structure and stability of (NG)nCN3Be3(+) clusters and comparison with (NG)BeY(0/+).

Venkatesan Subramanian, Pratim K Chattaraj, Gabriel Merino, 2013, Chemphyschem : a European journal of chemical physics and physical chemistry.

C5Li7(+) and O2Li5(+) as noble-gas-trapping agents.

Pratim K Chattaraj, Gabriel Merino, Sudip Pan, 2013, Chemistry.

Electronic structure of silicene on Ag(111): Strong hybridization effects

Angel Rubio, Gabriel Merino, Wenhui Duan, 2013, 1305.2410.

Computational study on the kinetics and mechanism of the carbaryl + OH reaction.

A. Galano, G. Merino, Claudia Zavala-Oseguera, 2014, The journal of physical chemistry. A.

trans-Hydroboration–oxidation products in Δ5-steroids via a hydroboration-retro-hydroboration mechanism†

M. A. Fernández-Herrera, F. Duarte, S. Bernès, 2020, Chemical science.

Regioselective Spirostan E-Ring Opening for the Synthesis of Dihydropyran Steroidal Frameworks.

M. Hernández-Linares, M. A. Fernández-Herrera, Reyna Zeferino-Díaz, 2016, Organic letters.

Embedding a Planar Hypercoordinate Carbon Atom into a [4n+2] π-System.

W. Tiznado, J. Garza, S. Pan, 2019, Chemphyschem : a European journal of chemical physics and physical chemistry.

Exploiting electronic strategies to stabilize a planar tetracoordinate carbon in cyclic aromatic hydrocarbons.

Gabriel Merino, Franklin Ferraro, Sudip Pan, 2017, Chemical communications.

Kekulene : Structure, stability and nature of H•••H interactions in large PAHs

F. Bickelhaupt, S. Pan, Jordi Poater, 2017 .

Coaxial Triple-Layered versus Helical Be6 B11- Clusters: Dual Structural Fluxionality and Multifold Aromaticity.

Gabriel Merino, Jin-Chang Guo, Sudip Pan, 2017, Angewandte Chemie.

Re-examination of the C(6)Li(6) structure: to be, or not to be symmetric.

J. M. Mercero, R. de Coss, G. Merino, 2013, Chemistry.

What difference does a thiophene make? Evaluation of a 4,4′-bis(thiophene) functionalised 2,2′-bipyridyl copper(I) complex in a dye-sensitized solar cell

G. Oskam, Matthew D. Jones, P. Cameron, 2016 .

Be4B12+: A Covalently Bonded Archimedean Beryllo-Borospherene.

S. Pan, G. Merino, Zhong-hua Cui, 2022, Angewandte Chemie.

Exhaustive exploration of MgBn (n = 10-20) clusters and their anions.

Cheng Lu, Yuanyuan Jin, G. Merino, 2019, Physical chemistry chemical physics : PCCP.

The implications of symmetry of the external potential on bond paths.

Alberto Vela, Gabriel Merino, Andreas Krapp, 2008, Chemistry.

Aromaticity: Quo Vadis

G. Frenking, H. Anderson, M. Solà, 2023, Chemical science.

Bonding, aromaticity, and structure of trigonal dianion metal clusters

Arindam Chakraborty, Venkatesan Subramanian, Pratim Kumar Chattaraj, 2009, J. Comput. Chem..

Planar pentacoordinate carbons

Kelling J. Donald, Gabriel Merino, Sudip Pan, 2018 .

Aromaticity and Antiaromaticity

M. Solà, A. Boldyrev, G. Merino, 2022 .

Nonclassical 21-Homododecahedryl Cation Rearrangement Revisited.

M. A. Fernández-Herrera, S. Mondal, G. Merino, 2016, Organic letters.

Fluxionality by quantum tunnelling: nonclassical 21-homododecahedryl cation rearrangement re-revisited.

A. Karton, S. Kozuch, G. Merino, 2021, Chemical communications.

Structural and Electronic Properties of Ruthenium-Doped Germanium Clusters

Cheng Lu, X. Kuang, S. Mondal, 2016 .

Description of electron delocalization via the analysis of molecular fields.

Thomas Heine, Alberto Vela, Gabriel Merino, 2005, Chemical reviews.

Blue Phosphorene Bilayer Is a Two-Dimensional Metal and an Unambiguous Classification Scheme for Buckled Hexagonal Bilayers.

T. Heine, G. Merino, Jessica Arcudia, 2020, Physical review letters.

The induced magnetic field.

T. Heine, Rafael Islas, G. Merino, 2012, Accounts of chemical research.

The hindered rotor theory: A review

G. Merino, Eugenia Dzib, 2021, WIREs Computational Molecular Science.

Planar Tetracoordinate Carbons in Allene-Type Structures.

Yi‐hong Ding, W. Tiznado, G. Merino, 2021, The journal of physical chemistry. A.

Structure and bonding of molecular stirrers with formula B7M2- and B8M2 (M = Zn, Cd, Hg).

X. Zarate, G. Merino, Zhong-hua Cui, 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.

10-π-Electron arenes à la carte: structure and bonding of the [E-(CnHn)-E](n-6) (E = Ca, Sr, Ba; n = 6-8) complexes.

Sukanta Mondal, William Tiznado, Gabriel Merino, 2016, Physical chemistry chemical physics : PCCP.

Dynamical behavior of Borospherene: A Nanobubble

Pratim K. Chattaraj, Thomas Heine, Gabriel Merino, 2015, Scientific Reports.

Planar tetracoordinate carbons with a double bond in CAl3E clusters.

Yi‐hong Ding, Edison Osorio, Rafael Islas, 2015, Physical chemistry chemical physics : PCCP.

Revisiting Aromaticity and Chemical Bonding of Fluorinated Benzene Derivatives

W. Tiznado, M. A. Fernández-Herrera, Juan J. Torres-Vega, 2015, ChemistryOpen.

The inorganic analogues of carbo-benzene

P. Chattaraj, S. Pan, M. Audiffred, 2014 .

B18(2-): a quasi-planar bowl member of the Wankel motor family.

Pratim K Chattaraj, Thomas Heine, Gabriel Merino, 2014, Chemical communications.

Bonding analysis of planar hypercoordinate atoms via the generalized BLW‐LOL

Clemence Corminboeuf, Gabriel Merino, Stephan N. Steinmann, 2013, J. Comput. Chem..

CBe5E- (E = Al, Ga, In, Tl): planar pentacoordinate carbon in heptaatomic clusters.

Kelling J. Donald, T. Heine, J. M. Mercero, 2012, Physical chemistry chemical physics : PCCP.

B‐19: An Aromatic Wankel Motor

T. Heine, Rafael Islas, G. Merino, 2010 .

Not all that has a negative NICS is aromatic: The case of the H-bonded cyclic Trimer of HF

M. Solà, Rafael Islas, G. Merino, 2010 .

Planar tetracoordinate carbons in cyclic semisaturated hydrocarbons.

A. Vela, Rafael Islas, G. Merino, 2008, The Journal of organic chemistry.

Structure and Electron Delocalization in Al4(2-) and Al4(4.).

T. Heine, Rafael Islas, G. Merino, 2007, Journal of chemical theory and computation.

Theoretical analysis of the smallest carbon cluster containing a planar tetracoordinate carbon.

C. Corminboeuf, T. Heine, M. Méndez-Rojas, 2004, Journal of the American Chemical Society.

Multicomponent Crystals with Two Fast Reorienting Constituents: Mutually Affected Rotation of DABCO and THF

Marcus J. Jellen, Ma. Carmen García-González, G. Merino, 2021 .

An efficient grid‐based scheme to compute QTAIM atomic properties without explicit calculation of zero‐flux surfaces

Paul W. Ayers, Juan I. Rodríguez, Andreas M. Köster, 2009, J. Comput. Chem..

Confinement Induced Chemical Bonding: Case of Noble Gases

S. Pan, Lili Zhao, G. Merino, 2021, Chemical Reactivity in Confined Systems.

Multimetallocenes. A Theoretical Study

Gabriel Merino, Israel Fernández, Israel Fernández, 2007 .

In quest of strong Be-Ng bonds among the neutral Ng-Be complexes.

Pratim K Chattaraj, Gabriel Merino, José Luis Cabellos, 2014, The journal of physical chemistry. A.

Attractive Xe-Li interaction in Li-decorated clusters

Pratim K. Chattaraj, Gabriel Merino, Sudip Pan, 2013 .

Chemical bonding in supermolecular flowers.

M. Swart, Abril C. Castro, M. Johansson, 2012, Physical chemistry chemical physics : PCCP.

Chapter 10 Electronic structure and reactivity of aromatic metal clusters

T. Heine, M. Solà, Jordi Poater, 2007 .

A molecular twist on hydrophobicity†

C. Cappelli, Sara Gómez, Natalia Rojas-Valencia, 2021, Chemical science.

Efficient evaluation of analytic Fukui functions.

J. V. Ortiz, R. Flores-Moreno, G. Merino, 2008, The Journal of chemical physics.

Structure and Bonding of [E−Cp−E′]+ Complexes (E and E′ = B−Tl; Cp = Cyclopentadienyl)

G. Frenking, Israel Fernández, G. Merino, 2008 .

How Many Water Molecules Does it Take to Dissociate HCl?

H. Rzepa, F. Ortíz-Chi, G. Merino, 2016, Chemistry.

Structure and stability of noble gas bound EX3+ compounds (E = C, Ge, Sn, Pb; X = H, F, Cl, Br)

Sreyan Ghosh, Diego Moreno, Pratim Kumar Chattaraj, 2016, J. Comput. Chem..

Molecular dynamics study of the mechanical and electronic properties of carbon nanotubes.

G. Seifert, T. Heine, V. Ivanovskaya, 2005, Small.

Aromaticity and hydrogen storage capability of planar N64- and N42- rings

P. Chattaraj, N. Sathyamurthy, Rafael Islas, 2011 .

Structure and Bonding of Alkali-Metal Pentalenides

S. Mondal, S. Pan, G. Merino, 2017 .

Influence of endohedral confinement on the electronic interaction between He atoms: a He2@C20H20 case study.

Kelling J. Donald, Gabriel Merino, Andreas Krapp, 2009, Chemistry.

Filling the void: controlled donor-acceptor interaction facilitates the formation of an M-M single bond in the zero oxidation state of M (M = Zn, Cd, Hg).

Ranajit Saha, P. Chattaraj, S. Pan, 2019, Dalton transactions.

Unprecedented Bonding Situation in Viable E2 (NHBMe )2 (E=Be, Mg; NHBMe =(HCNMe )2 B) Complexes: Neutral E2 Forms a Single E-E Covalent Bond.

Ranajit Saha, P. Chattaraj, S. Pan, 2019, Angewandte Chemie.

Unprecedented Bonding Situation in Viable E2(NHBMe)2(E=Be, Mg; NHBMe=(HCNMe)2B) Complexes: Neutral E2Forms a Single E−E Covalent Bond

Ranajit Saha, P. Chattaraj, S. Pan, 2019, Angewandte Chemie.

Importance of Dispersion on the Stability of the Concave-Bound CpM (M = Fe, Ru, Os) Complexes of Sumanene

M. A. Fernández-Herrera, S. Pan, G. Merino, 2017 .

B,N‐Codoped graphene as catalyst for the oxygen reduction reaction: Insights from periodic and cluster DFT calculations

Carlo Adamo, Frédéric Labat, Nino Russo, 2018, J. Comput. Chem..

Mimicking rose petal wettability by chemical modification of graphene films

M. Quintana, A. López-Valdivieso, G. Merino, 2017 .

Bare and ligand protected planar hexacoordinate silicon in SiSb3M3+ (M = Ca, Sr, Ba) clusters

Liang Zhao, Hua‐Jin Zhai, S. Pan, 2022, Chemical Science.

Structure and bonding in WCn (n = 2–5) clusters

Gabriel Merino, José Luis Cabellos, Franklin Ferraro, 2016, Theoretical Chemistry Accounts.

Head to Tail Distortion Wave Characterizes the Enantiomerization of Helicenes.

D. Avnir, Inbal Tuvi‐Arad, I. L. Garzón, 2020, The Journal of organic chemistry.

The rich and complex potential energy surface of the ethanol dimer

F. Ortíz-Chi, G. Merino, J. L. Cabellos, 2015, Theoretical Chemistry Accounts.

A hierarchical algorithm for molecular similarity (H‐FORMS)

Joaquín Peña, Alonso Ramirez-Manzanares, Gabriel Merino, 2015, J. Comput. Chem..

Study of Bamboo Physical Properties and its Application as Reinforcement in Adobe Structures

Gabriel Merino, David Bonilla, Diego Sosa, 2017 .

Bonding of xenon hydrides.

F. Bickelhaupt, G. Merino, Rosalba Juárez, 2009, Journal of Physical Chemistry A.

How strong are the metallocene-metallocene interactions? Cases of ferrocene, ruthenocene, and osmocene.

P. Chattaraj, S. Pan, F. Ortíz-Chi, 2016, Physical chemistry chemical physics : PCCP.

Stability of noble-gas-bound SiH₃⁺ clusters.

Pratim K Chattaraj, Gabriel Merino, Sudip Pan, 2014, Chemphyschem : a European journal of chemical physics and physical chemistry.

Structural evolution of small gold clusters doped by one and two boron atoms

Gabriel Merino, José Luis Cabellos, Ana Martínez, 2014, J. Comput. Chem..

Automating the IRC‐Analysis within Eyringpy

P. Jaque, F. Ortíz-Chi, G. Merino, 2021, International Journal of Quantum Chemistry.

Study of the D⇄Sb (D = O, S) Transannular Interaction in Sb‐Monohalogenated Dibenzostibocines − An Experimental and Theoretical Study

A. Vela, J. Alvarado-Rodríguez, Simplicio González-Montiel, 2003 .

Shorter still: compressing C-C single bonds.

Kelling J. Donald, M. Vázquez, G. Merino, 2010, Organic letters.

Adsorption of Molecular Hydrogen on Lithium–Phosphorus Double-Helices

P. Chattaraj, S. Pan, G. Jana, 2018, The Journal of Physical Chemistry C.

Molecules with high bond orders and ultrashort bond lengths: CrU, MoU, and WU.

F. Ruipérez, I. Infante, G. Merino, 2013, Inorganic chemistry.

Fluxional Boron Clusters: From Theory to Reality.

Thomas Heine, Gabriel Merino, Jorge Barroso, 2019, Accounts of chemical research.

Breaking the Isolated Pentagon Rule by Encapsulating Xe2 in C60: The Guest Defines the Shape of the Host

G. Frenking, M. Méndez-Rojas, S. Mondal, 2016 .

Chemical bonding in supermolecular flowers.

Mikael P. Johansson, M. Swart, Abril C. Castro, 2012, Physical chemistry chemical physics : PCCP.

The cubyl cation rearrangements.

M. A. Fernández-Herrera, S. Mondal, G. Merino, 2016, Chemical communications.

Stop rotating! One substitution halts the B19₁₉⁻ motor.

Kelling J. Donald, W. Tiznado, Edison Osorio, 2014, Chemical communications.

Cyanide-isocyanide isomerization: stability and bonding in noble gas inserted metal cyanides (metal = Cu, Ag, Au).

Edison Osorio, P. Chattaraj, S. Pan, 2018, Physical chemistry chemical physics : PCCP.

Revisiting the racemization mechanism of helicenes.

M. A. Fernández-Herrera, X. Zarate, S. Pan, 2018, Chemical communications.

Unusual electrocyclic rearrangements with group 14 element compounds: reversible isomerization of a π-aromatic digermyl complex with carbon-carbon and germanium-germanium multiple bond cleavage.

Owen T. Summerscales, G. Merino, J. Jiménez-Halla, 2011, Journal of the American Chemical Society.

Revisiting the Rearrangement of Dewar Thiophenes

Edison Osorio, S. Gómez, Rafael Islas, 2020, Molecules.