Michele Tomasini; Martí Gimferrer; Lucia Caporaso; Albert Poater "Rhenium Alkyne Catalysis: Sterics Control the Reactivity." Inorganic Chemistry 63 (2024): 5842-5851. Hima P; Michele Tomasini; Vageesh M; Dr. Albert Poater; Dr. Raju Dey "Access to Secondary Amines through Hydrogen Autotransfer Reaction Mediated by KOtBu." European Journal of Organic Chemistry 27 (2024): e202301213-. Roger Monreal-Corona; Anton J. Stasyuk; Miquel Solà; Anna Pla-Quintana; Albert Poater "Unveiling the reaction mechanisms of the synthesis and the excited state intramolecular proton transfer of 2-(2'-hydroxyphenyl)imidazo[1,2-a]pyridine." ChemPhysChem undef (2024): e202400069-. George, G.; Poater, A.; Solà, M.; Posada-Pérez, S. "Unveiling Oxygen Evolution Reaction on LiCoO2 cathode: Insights for the Development of High-Performance Aqueous Li-ion Batteries." ChemistryEurope 7 (2024): e202300452-. Abdul Rajjak Shaikh , Anna Vidal-López, Artur Brotons-Rufes, Jason J. Pajski, Sadain Zafar, Raisul Awal Mahmood, Muhammad Usman Khan, Albert Poater, Mohit Chawla, Luigi Cavallo "Efficient Catalysts for CO2 Capture: A Combined Static and Dynamic approach Amino Acid Ionic Liquids as Efficient Catalysts for CO2 Capture: A Combined Static and Dynamic approach." Results in surfaces and interfaces 14 (2024): 100175-. S. Escayola; N. Bahri-Laleh; A. Poater "%VBur index and steric maps: from predictive catalysis to machine learning." Chemical Society Reviews 53 (2024): 853-882. Michał Michalak; Paweł Czerwiński; Katarzyna Śniady‐Maciążek; Szymon Musioł; Oksana Danylyuk; Michał Wierzbicki; Michele Tomasini; Albert Poater "Chiral NHC Ligands for Enantioselective Gold(I) Catalysis Under Aerobic Conditions: the Importance of Conformational Flexibility and Steric Hindrance of NHC Ligand on Reactivity." Chemistry-A European Journal 30 (2024): e202303241-. Somayyeh Sadat Afi Kheljani; Khadijeh Didehban; Mohammad Atai; Chen Zou; Saeid Ahmadjo; Montserrat Rodríguez-Pizarro; Naeimeh Bahri-Laleh; Albert Poater "In-situ photo-crosslinkable elastomer based on polyalphaolefin/halloysite nanohybrid." Journal of Colloid and Interface Science 659 (2024): 751-766. N. Moeini, H. Teimoury, M. Salimi, N. Bahri-Laleh, M. Joshaghani, J. Duran, A. Poater, S. Posada-Pérez "Influence of the reaction conditions on the Ziegler-Natta catalyzed ethylene polymerization: kinetics and properties of the resulting polymers." Polymer 293 (2024): 126640-. Y. Rusconi, M. C. D'Alterio, A. Grillo, A. Poater, C. De Rosa, G. Talarico "The metal role on the activity and stereoselectivity of ring-opening polymerization of racemic lactide promoted by Salen catalysts." Polymer 292 (2024): 126639-. M. Ahmadi, G. Pareras, Md Bin Yeamin, K. Amann-Winkel, A. Rimola, A. Poater, S. Seiffert "pH-Responsive Gelation in Metallo-Supramolecular Polymers Based on the Protic Pyridinedicarboxamide Ligand." Chemistry of Materials 36 (2024): 3345-3356. H. P, M. Tomasini, A. Poater, R. Dey "KOtBu Mediated Alcohol Dehydrogenation Strategy: Synthesis of 2-Aryl Quinazolinones." ChemistrySelect 9 (2024): e202400468-. Arash Shams; Fereshteh Karkhaneh; Mehrsa Emami; HamidReza Teimoury; Hossein Ali Khonakdar; Àngel Oliveras; Roger Monreal-Corona; Anna Pla-Quintana; Albert Poater; Naeimeh Bahri-Laleh "Ziegler-Natta catalyst particle size control in propylene/α-olefin (co) polymerizations." Molecular Catalysis 553 (2023): 113748-. Roger Monreal-Corona; Anna Pla-Quintana; Albert Poater "Predictive catalysis: a valuable step towards machine learning." Trends In Chemistry 5 (2023): 935-946. Nicolas Joly, Alessandro Colella, Monique-Edwige Mendy, Mbaye Diagne Mbaye, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud "Blue-Light Induced Iron-Catalyzed Synthesis of γ,δ-Unsaturated Ketones." Chemsuschem (2023): -. Arshia Dehghani; S. Sadra Mohammad Nafari; Naeimeh Bahri-Laleh; Leila Moballegh; Samahe Sadjadi; Mehrsa Emami; Montserrat Rodríguez-Pizarro; Albert Poater "Nano-scaled halloysite-supported dicationic ionic liquids as effective additives in the production of low viscosity polyalphaolefin oils by AlCl3 co-initiator." Journal of Molecular Liquids 391 (2023): 123373-. Poater, J.; Sílvia, E.; Poater, A.; Teixidor, F.; Ottosson, H.; Viñas, C.; Solà, M. "Single - not double - 3D-aromaticity in oxidized closo icosahedral dodecaiodo-dodecaborate cluster." Journal of the American Chemical Society 145 (2023): 22527-22538. Shiyi Yang; Xiang Yu; Yaxu Liu; Michele Tomasini; Lucia Caporaso; Albert Poater; Luigi Cavallo; Catherine S. J. Cazin; Steven P. Nolan; Michal Szostak "Suzuki-Miyaura Cross-Coupling of Amides by N-C Cleavage Mediated by Air-Stable, Well-Defined [Pd(NHC)(sulfide)Cl2] Catalysts: Reaction Development, Scope, and Mechanism." Journal of Organic Chemistry (2023): -. Joly, N.; Gimferrer, M.; Escayola, S.; Cendra, M.; Coufourier, S.; Lohier, J.-F.; Gaignard Gaillard, Q.; Gaillard, S.; Solà, M.; Renaud, J.-L.; Poater, A. "Enhancement of Knölker Iron Catalysts for Imine Hydrogenation by Predictive Catalysis: From Calculations to Precise Experiments." Organometallics 42 (2023): 1784-1792. Jonathan Trouvé; Purushothaman Rajeshwaran; Michele Tomasini; Antoine Perennes; Thierry Roisnel; Albert Poater; Rafael Gramage-Doria "Fast and Selective β-C-H Borylation of N-Heterocycles with a Supramolecular Iridium Catalyst: Circumventing Deactivation Pathways and Mechanistic Insights." ACS Catalysis (2023): -. Hima P; Vageesh M; Michele Tomasini; Albert Poater; Raju Dey "Transition metal-free synthesis of 2-aryl quinazolines via alcohol dehydrogenation." Molecular Catalysis (2023): -. Posada-Pérez, S.; Vidal-López, A.; Solà, M.; Poater, A. "2D Carbon Nitride as Support of Single Cu, Ag, and Au Atoms for Carbon Dioxide Reduction Reaction." Physical Chemistry Chemical Physics 25 (2023): 8574-8582. Monreal-Corona, R.; Solà, M.; Pla-Quintana, A.; Poater, A. "Stereoretentive Formation of Cyclobutanes from Pyrrolidines: Lessons Learned from DFT Studies of the Reaction Mechanism." Journal of Organic Chemistry 88 (2023): 4619-4626. Roger Monreal-Corona; Àlex Díaz-Jiménez; Anna Roglans; Albert Poater; Anna Pla-Quintana "Indolizine synthesis through annulation of pyridinium 1,4-thiolates and copper carbenes: a predictive catalysis approach." Advanced Synthesis and Catalysis 365 (2023): 760-766. Gibu, G.; Posada-Pérez, S.; Poater, A.; Solà, M. "Density Functional Investigation of the Interaction of H2O with Spinel Li1-xMn2O4 Surfaces: Implications for Aqueous Li-ion Batteries." Applied Surface Science 612 (2023): -. Luque-Urrutia, J.; Ortiz-García, T.; Solà, M.; Poater, A. "Green Energy by Hydrogen Production from Water Splitting, Water Oxidation Catalysis and Acceptorless Dehydrogenative Coupling." Inorganics 11 (2023): 88-. Posada-Pérez, S.; Solà, M.; Poater, A. "Carbon Dioxide Conversion on Supported Metal Nanoparticles: a Brief Review." Catalysts 13 (2023): 305-. Àlex Díaz-Jiménez; Roger Monreal-Corona; Albert Poater; María Álvarez; Elena Borrego; Pedro J. Pérez; Ana Caballero; Anna Roglans; Anna Pla-Quintana "Intramolecular interception of the remote position of vinylcarbene silver complex intermediates by C(sp3)−H bond insertion." Angewandte Chemie International Edition 62 (2023): e202212163-. Juliane Heitkämper; Sergio Posada; Sílvia Escayola; Miquel Solà; Johannes Kästner; Albert Poater "A non expected alternative Ni(0) Species in the Ni-Catalytic Aldehyde and Alcohol Arylation Reactions Facilitated by a 1,5-Diaza-3,7-diphosphacyclooctane Ligand." Chemistry-A European Journal 29 (2023): e202300193-. Artur Brotons-Rufes, Naeimeh Bahri-Laleh, Albert Poater "H-Bonding leading to latent initiators for olefin metathesis polymerization." Faraday Discussions 244 (2023): 252-268. Yan, Y.-C.; Lu, Q.-L-; Zhu, X.-T.; Posada-Pérez, S.; Solà, M.; Poater, A.; Roisnel, T.; Gramage-Doria, R. "Precise Control of the Site-Selective in Ruthenium-Catalyzed C-H Bond Amidations by Cyclic Amides as Powerful Directing Groups." Organic Chemistry Frontiers 10 (2023): 42-53. Escayola S.; Proos Vedin, N.; Poater, A.; Ottosson, H.; Solà, M. "In the quest of Hückel-Hückel and Hückel-Baird double aromatic tropylium (tri)cation and anion derivatives." Journal of Physical Organic Chemistry 36 (2023): e4447-. Mehdizadeh, M.; Karkhaneh, F.; Nekoomanesh, M.; Sadjadi, S.; Emami, M.; TEimoury, H.; Salimi, M.; Solà, M.; Poater, A.; Bahri-Laleh, N.; Posada-Pérez, S. "Influence of the ethanol content of adduct on the comonomer incorporation of related Ziegler-Natta catalysts in propylene (co)polymerizations.." Polymers 15 (2022): 4476-. Shaikh, A. R.; Posada-Pérez, S.; Brotons-Rufes, A.; Pajski, J. J.; Kumar, J.; Hussain, V.; Mateen, A.; Poater, A.; Solà, M.; Chawla, M.; Cavallo, L. "Selective absorption of H2S and CO2 by azole based protic ionic liquids: A combined Density Functional Theory and Molecular Dynamic simulations study." Journal of Molecular Liquids 367 (2022): 120558-. Roger Monreal-Corona; Emili Besalú; Anna Pla-Quintana; Albert Poater "Photoredox catalysis leading to triazolo-quinoxalinones at room temperature: selectivity of the rate determining step." Organic and Biomolecular Chemistry 20 (2022): 9330-9336. Asadi, Z.; Sadjadi, S.; Nekoomanesh-Haghighi, M.; Posada-Pérez, S.; Poater, A.; Solà, M.; Bahri-Laleh, N. "Lubricant hydrogenation over a functionalized clay-based Pd catalyst: A combined computational and experimental study." Applied Organometallic Chemistry 36 (2022): e6850-. Posada-Pérez, S.; Escayola, S.; Poater, J.; Solà, M.; Poater, A. "Ni(I)-TPA Stabilization by Hydrogen Bond formation on the Second Coordination Sphere: a DFT Characterization." Dalton Transactions 51 (2022): 12585-12595. Roger Monreal-Corona; Emili Besalú; Anna Pla-Quintana; Albert Poater "A predictive chemistry DFT study of N2O functionalization for the preparation of triazolopyridine and triazoloquinoline scaffolds." Organic Chemistry Frontiers 9 (2022): 4347-4357. Vidal-López, A.; Posada-Pérez, S.; Solà, M.; Poater, A. "Au Single Metal Atom for Carbon Dioxide Reduction Reaction." Chemistry 5 (2022): 1395-1406. Vidal-López, A.; Posada-Pérez, S.; Solà, M.; Poater, A.; D' Elia, V. "The Importance of the Bite Angle of Metal(III) Salen Catalysts in the Sequestration of CO2 with Epoxides in Mild Conditions." Green Chemical Enginnering 3 (2022): 180-187. Gimferrer, M.; Joly, N.; Escayola, S.; Viñas, E.; Gaillard, S.; Solà, M.; Renaud, J.-L.; Salvador, P.; Poater, A. "Knölker Iron Catalysts for Hydrogenation Revisited: Non Spectator Solvent and Fine-Tuning." Organometallics 41 (2022): 1204-1215. Pareras, G.; Simon, S.; POater, A.; Solà, M. "Successive Diels-Alder cycloadditions of cyclopentadiene to [10]CPP⊃C60." Journal of Organic Chemistry 87 (2022): 5149-5157. M. Mehdizadeh, S. Sadjadi, A. Poater, A. Mansouri, N. Bahri-Laleh "Molecular modelling aided catalyst design for PAO oils hydrofinishing." Journal of Molecular Liquids 352 (2022): -. Natongchai, W.; Posada-Pérez, S.; Phungpanya, C.; Luque-Urrutia, J. A.; Solà, M.; D' Elia, V.; Poater, A. "Enhancing the catalytic performance of group I, II metal halides in the cycloaddition of CO2 to epoxides under atmospheric conditions by cooperation with homogeneous and heterogeneous highly nucleophilic aminopyridines: experimental and theoretical study." Journal of Organic Chemistry 87 (2022): 2873-2886. Md Bin Yeamin; Josep Duran; Sílvia Simon; Nikolaos V. Tzouras; Steven P. Nolan; Albert Poater "Unveiling the complexity of the dual gold(I) catalyzed intermolecular hydroamination of alkynes leading to vinylazoles." Molecular Catalysis 518 (2022): -. M. Ahmadi, F. Panahi, N. Bahri-Laleh, M. Sabzi, G. Pareras, B. N. Falcone, A. Poater "pH-Responsive Gelation in Metallo-Supramolecular Polymers Based on the Protic Pyridinedicarboxamide Ligand." Chemistry of Materials (2022): -. Aina Ribas-Massonis; Magalí Cicujano; Josep Duran; Emili Besalú; Albert Poater "Free-radical photopolymerization for curing products for refinish coatings market." Polymers 14 (2022): 2856-2875. M. Dolna, M. Nowacki, O. Danylyuk, A. Brotons-Rufes, A. Poater, M. Michalak "NHC-BIAN-Cu(I)-Catalyzed Friedländer-Type Annulation of 2-Amino-3-(per)fluoroacetylpyridines with Alkynes on Water." Journal of Organic Chemistry (2022): -. A. Cicolella, M. C. D'Alterio, J. Duran, S. Simon, G. Talarico, A. Poater "Combining both Acceptorless Dehydrogenation and Borrowing Hydrogen Mechanisms in one System as described by DFT Calculations." Advanced Theory And Simulations (2022): -. A. Shams, S. Sadjadi, J. Duran, S. Simon, A. Poater, N. Bahri-Laleh "Effect of support hydrophobicity of halloysite based catalysts on the PAO hydrofinishing performance." Applied Organometallic Chemistry (2022): -. S. Yang, X. Yu, A. Poater, L. Cavallo, C. S. J. Cazin, S. P. Nolan, M. Szostak "Buchwald-Hartwig Amination and C-S/S-H Metathesis of Aryl Sulfides by Selective C-S Cleavage Mediated by Air- and Moisture-Stable [Pd(NHC)(μ-Cl)Cl]2 Precatalysts: Unified Mechanism for Activation of Inert C-S Bonds." Organic Letters (2022): -. M. Tomasini, L. Caporaso, J. Trouvé, J. Poater, R. Gramage-Doria, A. Poater "Unravelling Enzymatic Features in a Supramolecular Iridium Catalyst by Computational Calculations." Chemistry-A European Journal (2022): -. Tomasini, Michele; Zhang, Jin; Zhao, Hui; Besalu, Emili; Falivene, Laura; Caporaso, Lucia; Szostak, Michal; Poater, Albert "A Predictive journey towards trans-thioamides/amides." Chemical Communications 58 (2022): 9950-9953. A. Shams, M. Mehdizadeh, H.-R. Teimoury, M. Emami, S. A. Mirmohammadi, S. Sadjadi, E. Bardají, A. Poater, N. Bahri-Laleh "Effect of the Pore Architecture of Ziegler-Natta Catalyst on Its Behavior in Propylene/1-Hexene Copolymerization." Journal of Industrial and Engineering Chemistry (2022): -. M.-S. Abdallah, N. Joly, S. Gaillard, A. Poater, J.-L. Renaud "Blue-Light Induced Iron-Catalyzed α‑Alkylation of Ketone." Organic Letters (2022): -. F. Bru, M. Lesieur, A. Poater, A. M. Z. Slawin, L. Cavallo, C. S. J. Cazin "A Versatile Palladium Synthon: [Pd(NHC)(PhC≡CPh)] (NHC = N-Heterocyclic Carbene)." Chemistry-A European Journal (2022): -. M. Shiri, M. Parvazinia, A. A. Yousefi, N. Bahri-Laleh, A. Poater "A Novel Method for Dynamic Molecular Weight Distribution Determination in Organometallic Catalyzed Olefin Polymerizations." Catalysts (2022): -. S. Yousefi, N. Bahri-Laleh, M. Nekoomanesh, M. Emami, S. Sadjadi, S. A. Mirmohammadi, M. Tomasini, E. Bardají, A. Poater "An efficient initiator system containing AlCl3 and supported ionic-liquid for the synthesis of conventional grade polyisobutylene in mild conditions." Journal of Molecular Liquids (2022): -. Martínez, J. P.; Solà, M.; Poater, A. "Predictive catalysis in olefin metathesis with Ru-based catalysts with annulated C60 fullerenes in the N-heterocyclic carbenes." Chemistry-A European Journal 27 (2021): 18074-18083. Escayola, S.;Poater, J.; Ramos, M.; Luque-Urrutia, J. A.; Duran, J.; Simon, S.; Solà, M.; Cavallo, L.; Nolan, S. P.; Poater, A. "Chelation enforcing a dual gold configuration in the catalytic hydroxyphenoxylation of alkynes." Applied Organometallic Chemistry 35 (2021): e6362-. M. C. D'Alterio, È. Casals-Cruañas, N. V. Tzouras, G. Talarico, S. P. Nolan, A. Poater "Mechanistic Aspects of the Palladium-Catalyzed Suzuki-Miyaura Cross-Coupling Reaction." Chemistry-A European Journal 27 (2021): 13481-13493. V. Aomchad, S. Del Globo, A. Poater, V. D'Elia "Exploring the potential of Group III salen complexes for the conversion of CO2 under ambient conditions." Catalysis Today 375 (2021): 324-334. L. Bettoni, N. Joly, J.-F. Lohier, S. Gaillard, A. Poater, J.-L. Renaud "Ruthenium-Catalyzed Three-Component Alkylation: A Tandem Approach to the Synthesis of Nonsymmetric N,N-Dialkyl Acyl Hydrazides with Alcohols." Advanced Synthesis and Catalysis 363 (2021): 4009-4017. Michele Tomasini; Josep Duran; Sílvia Simon; Luis Miguel Azofra; Albert Poater "Towards mild conditions by predictive catalysis via sterics in the Ru-catalyzed hydrogenation of thioesters." Molecular Catalysis 510 (2021): -. Sajjad Gharajedaghi; Zahra Mohamadnia; Ebrahim Ahmadi; Mohamadreza Marefat; Gerard Pareras; Sílvia Simon; AlbertPoater; Naeimeh Bahri-Laleh "Experimental and DFT study on titanium-based half-sandwich metallocene catalysts and their application for production of 1-hexene from ethylene." Molecular Catalysis 509 (2021): 111636-. Luque-Urrutia, J. A.; Pèlachs, T.; Solà, M.; Poater, A. "Double-carrousel mechanism for Mn-catalyzed dehydrogenative amide synthesis from alcohols and amines." ACS Catalysis 11 (2021): 6155-6161. Sébastien Coufourier; Daouda Ndiaye; Quentin Gaignard Gaillard; Léo Bettoni; Nicolas Joly; Mbaye Diagne Mbaye; Albert Poater; Sylvain Gaillard; Jean-Luc Renaud "Iron-catalyzed chemoselective hydride transfer reactions." Tetrahedron 90 (2021): 132187-. Escayola, S.; Brotons, A.; Bahri-Laleh; Ragone, F.; Cavallo, L.; Solà, M.; Poater, A. "Fluxional Bis(phenoxy-imine) Zr and Ti Catalysts for Polymerization." Theoretical Chemistry Accounts: Theory, Computation, and Modeling 140 (2021): 49-. Escayola, S.; Tonnelé, C.; Matito; E.; Poater, A.; Ottosson, H.; Solà, M.; Casanova, D. "Guidelines for Tuning the Excited State Hückel-Baird Hybrid Aromatic Character of Pro-Aromatic Quinoidal Compounds." Angewandte Chemie International Edition 60 (2021): 10225-10265. Nicolas Joly; Léo Bettoni; Sylvain Gaillard; Albert Poater; Jean-Luc Renaud "Phosphine-Free Ruthenium Complex-Catalyzed Synthesis of Mono- or Dialkylated Acyl Hydrazides via the Borrowing Hydrogen Strategy." Journal of Organic Chemistry 86 (2021): 6813-6825. Sílvia Escayola; Albert Poater; Alvaro Muñoz-Castro; Miquel Solà "An Unprecedented π-Electronic Circuit Involving an Odd Number of Carbon Atoms in a Grossly Warped Non-Planar Nanographene." Chemical Communications 57 (2021): 3087-3090. Wuttichai Natongchai; Jesús Antonio Luque-Urrutia; Chalida Phungpanya; Miquel Solà; Valerio D'Elia; Albert Poater; Hendrik Zipse "Cycloaddition of CO2 to epoxides by highly nucleophilic 4-aminopyridines: establishing a relationship between carbon basicity and catalytic performance by experimental and DFT investigations." Organic Chemistry Frontiers 8 (2021): 613-627. E. Pump, A. Poater, N. Bahri-Laleh, R. Credendino, L. Serra, V. Scarano, L. Cavallo "Regio, Stereo and Chemoselectivity of 2nd Generation Grubbs Ruthenium-Catalyzed Olefin Metathesis." Catalysis Today (2021): -. M. Tabrizi, S. Sadjadi, G. Pareras, M. Nekoomanesh-Haghighi, N. Bahri-Laleh, A. Poater "Efficient hydro-finishing of polyalfaolefin based lubricants under mild reaction condition using Pd on ligands decorated halloysite." Journal of Colloid and Interface Science 581 (2021): 939-953. S. Karimi, N. Bahri-Laleh, S. Sadjadi, G. Pareras, M. Nekoomanesh-Haghighi, A. Poater "Pd on nitrogen rich polymer-halloysite nanocomposite as an environmentally benign and sustainable catalyst for hydrogenation of polyalfaolefin based lubricants." Journal of Industrial and Engineering Chemistry 97 (2021): 441-451. R. Gajda, A. Poater, A. Brotons-Rufes, S. Planer, K. Woźniak, K. Grela, A. Kajetanowicz "Aminomethylpyridinequinones as new ligands for PEPPSI-type complexes." ARKIVOC : free online journal of organic chemistry part iii (2021): 138-156. A. Hanifpour, N. Bahri-Laleh, M. Nekoomanesh-Haghighi, A. Poater "1-Decene Oligomerization by New Complexes Bearing Diamine-Diphenolates Ligands: Effect of Ligand Structure." Applied Organometallic Chemistry 34 (2021): e6227-. Ó. Belman, A. Brotons Rufes, M. Tomasini, L. Falivene, L. Caporaso, J. Ó. C. Jiménez-Halla, A. Poater "Towards Dual-Metal Catalyzed Hydrophenoxylation of Alkynes." Catalysts 11 (2021): 704-. J. Poater, J. Heitkämper, J. Poater, V. Maraval, R. Chauvin "Arene vs alkene substrates in Ru-catalyzed olefin metathesis: a DFT investigation." European Journal of Organic Chemistry 2021 (2021): 6450-6458. T. K. Das, A. Poater "Review on Use of Heavy Metal Deposits from Water Treatment Waste towards Catalytic Chemical Syntheses." International Journal of Molecular Sciences 22 (2021): 13383-. C. Zhu, A. Poater, C. Duhayon, B. Kauffmann, A. Saquet, A. Rives, V. Maraval, R. Chauvin "Carbo-mer of Barrelene: A Rigid 3D-Carbon-Expanded Molecular Barrel." Chemistry-A European Journal 27 (2021): 9286-9291. S. Sadjadi, F. Koohestani, G. Pareras, M. Nekoomanesh-Haghighi, N. Bahri-Laleh, A. Poater "Combined experimental and computational study on the role of ionic liquid containing ligand in the catalytic performance of halloysite-based hydrogenation catalyst." Journal of Molecular Liquids 331 (2021): 115740-. S. Yang, T. Zhou, A. Poater, L. Cavallo, S. P. Nolan, M. Szostak "Suzuki-Miyaura cross-coupling of esters by selective O-C(O) cleavage mediated by air- and moisture-stable [Pd(NHC)(μ-Cl)Cl]2 precatalysts: catalyst evaluation and mechanism." Catalysis Science and Technology 11 (2021): 3189-3197. Luque-Urrutia, J. A.; Solà, M.; Poater, A. "The Influence of the pH on the Reaction Mechanism of Water Oxidation by a Ru(bda) catalyst." Catalysis Today 358 (2020): 278-283. Luque-Urrutia, J. A.; Kamdar, J. M.; Grotjahn, D. B.;.;Solà, M.; Poater, A. "Understanding the Performance of a Bisphosphonate Ru catalyst for Water Oxidation Catalysis." Dalton Transactions 49 (2020): 14052-14060. T. Zhou, S. Ma, F. Nahra, A. M. C. Obled, A. Poater, L. Cavallo, C. S. J. Cazin, S. P Nolan, M. Szostak "Pd(NHC)(μ-Cl)Cl] 2: Versatile and Highly Reactive Complexes for Cross-Coupling Reactions that Avoid Formation of Inactive Pd (I) Off-Cycle Products." Iscience 23 (2020): 101377-. Escayola, S.; Solà, M.; Poater, A. "Mechanism of the Facile Nitrous Oxide fixation by Homogeneous Ruthenium Hydride Pincer Catalysts." Inorganic Chemistry 59 (2020): 9374-9383. Jesús Antonio Luque Urrutia; Albert Poater; Miquel Solà "Do Carbon Nano‐onions Behave as Nanoscopic Faraday Cages? A Comparison of the Reactivity of C60, C240, C60@C240, Li+@C60, Li+@C240, and Li+@C60@C240." Chemistry-A European Journal 26 (2020): 804-808. C. D'Alterio, Y.-C. Yuan, C. Bruneau, G. Talarico, R. Gramage-Doria, A. Poater "Base-controlled, product switch in the ruthenium-catalyzed protodecarbonylation of phthalimides: a mechanistic study." Catalysis Science and Technology 10 (2020): 180-186. C. D. Mboyi, A. Poater, J. Poater, C. Duhayon, R. Chauvin "Cyclopropenylidenephosphoranes: Rearrangement to Azetidinylidene-Methylphosphoniums." Journal of Organic Chemistry 85 (2020): 7452-7458. N. B. Nechmad, R. Phatake, E. Ivry, A. Poater, N. G. Lemcoff "Unprecedented Selectivity of Sulfur Chelated Ruthenium Iodide Benzylidenes in Olefin Metathesis Reactions." Angewandte Chemie International Edition 59 (2020): 3539-3543. A. R. Shaikh, M. Ashraf, T. AlMayef, M. Chawla, A. Poater, L. Cavallo "Amino acid ionic liquids as potential candidates for CO2 capture: Combined density functional theory and molecular dynamics simulations." Chemical Physics Letters 745 (2020): 137239-. S. Coufourier, Q. Gaignard-Gaillard, J.-F. Lohier, A. Poater, S. Gaillard, J.-L. Renaud "Hydrogenation of CO2, Hydrogenocarbonate, and Carbonate to Formate in Water using Phosphine Free Bifunctional Iron Complexes." ACS Catalysis 10 (2020): 2108-2116. A. Saidi, M. K. Samantaray, A. Poater, M. Tretiakov, L. Cavallo, J.‐M. Basset "Metathesis of Classical and Functionalized Olefins Catalyzed by Silica‐Supported Single‐Site Well‐Defined W and Mo Pre‐catalysts." ChemCatChem 12 (2020): 6067-6075. A. Hanifpour, N. Bahri-Laleh, M. Nekoomanesh-Haghighi, A. Poater "Group IV diamine bis(phenolate) catalysts for 1-decene oligomerization." Molecular Catalysis 493 (2020): 111047-. P. Yingcharoen, W. Natongchai, A. Poater, V. D' Elia "Intertwined chemistry of hydroxyl hydrogen-bond donors, epoxides and isocyanates in the organocatalytic synthesis of oxazolidinones versus isocyanurates: rational catalytic investigation and mechanistic understanding." Catalysis Science and Technology 10 (2020): 5544-5558. M. Ramos, J. Poater, M. Gimferrer, L. Cavallo, N. Villegas-Escobar, M. Gimferrer, A. Toro-Labbé, L. Cavallo, A. Poater "Phenoxylation of Alkynes Through Mono‐ and Dual‐Activation using Group 11 (Cu, Ag, Au) Catalysts." European Journal of Inorganic Chemistry (2020): 1123-1134. A. Hanifpour, N. Bahri-Laleh, M. Nekoomanesh-Haghighi, A. Poater "Coordinative Chain Transfer Polymerization of 1-Decene in the Presence of A Ti-Based Diamine Bis(phenolate) Catalyst: A Green approach to Produce Low Viscosity PAOs." Green Chemistry 22 (2020): 4617-4626. G. Li, T. Zhou, A. Poater, L. Cavallo, S. P Nolan, M. Szostak "Buchwald-Hartwig Cross-Coupling of Amides (Transamidation) by Selective N-C(O) Cleavage Mediated by Air- and Moisture-Stable [Pd(NHC)(allyl)Cl] Precatalysts: Catalyst Evaluation and Mechanism." Catalysis Science and Technology (2020): 710-715. W. Al Maksoud, A. Saidi, M. K. Samantaray, E. Abou-Hamad, A. Poater, S. Ould-Chikh, X. Guo, E. Guan, T. Ma, B. C. Gates, J.-M. Basset "Docking of tetra-methyl zirconium to the surface of silica: a well-defined pre-catalyst for conversion of CO2 to cyclic carbonate." Chemical Communications 56 (2020): 3528-3531. D. Listunov, O. Hammerich, I. Caballero-Quintana, A. Poater, C. Barthes, C. Duhayon, M. H. Larsen, J.-L. Maldonado, G. Ramos-Ortiz, M. B. Nielsen, V. Maraval, R. Chauvin "Core carbo‐mer of an extended tetrathiafulvalene: redox‐controlled reversible conversion to a carbo‐benzenic dication." Chemistry-A European Journal 26 (2020): 10707-10711. A. Poater, M. C. D'Alterio, G. Talarico, R. Chauvin "Arene vs alkene substrates in Ru-catalyzed olefin metathesis: a DFT investigation." European Journal of Organic Chemistry (2020): 4743-4749. M Gimferrer, MC D'Alterio, G Talarico, Y Minami, T Hiyama, A Poater "Allyl Monitorization of the Regioselective Pd-Catalyzed Annulation of Alkylnyl Aryl Ethers Leading to Bismethylenechromanes." Journal of Organic Chemistry 85 (2020): 12262-12269. G. Pareras, D. Detiana, A. Poater "MOF encapsulation of Ru olefin metathesis catalysts to block catalyst decomposition." Catalysts 10 (2020): 687-. M. Fallah, N. Bahri-Laleh, K. Didehban, A. Poater "Interaction of common cocatalysts in Ziegler-Natta catalyzed olefin polymerization." Applied Organometallic Chemistry (2020): e5333-. A. Poater "Michael Acceptors Tuned by the Pivotal Aromaticity of Histidine to Block COVID-19 Activity." Journal of Physical Chemistry Letters 11 (2020): 6262-6265. L. M. Azofra, S. V. C. Vummaleti, Z. Zhang, A. Poater, L. Cavallo "σ/π Plasticity of NHCs on the Ruthenium-Phosphine and Ruthenium═Ylidene Bonds in Olefin Metathesis Catalysts." Organometallics 39 (2020): 3972-3982. O. Sodpiban, S. Del Gobbo, S. Barman, V. Aomchad, P. Kidkhunthod, S. Ould-Chikh, A. Poater, V. D'Elia, J.-M. Basset "Synthesis of Well-defined Yttrium-based Lewis Acids by Capture of a Reaction Intermediate and Catalytic Application for cycloaddition of CO2 to Epoxides Under Atmospheric Pressure." Catalysis Science and Technology 9 (2019): 6152-6165. Escayola, S.; Callís, M.; Poater, A.; Solà, M. "Effect of Exocyclic Substituents and π-System Length on the Electronic Structure of Chichibabin Diradical(oid)s." ACS Omega 4 (2019): 10845-10853. S. Dehghani, S. Sadjadi, N. Bahri-Laleh, M. Nekoomanesh-Haghighi, A. Poater "Study of the effect of the ligand structure on the catalytic activity of Pd@ ligand decorated halloysite: combination of experimental and computational studies." Applied Organometallic Chemistry 33 (2019): e4891-. F. A. Pasha, A. Poater, S. V. C. Vummaleti, T. de Bruin, J.-M. Basset, L. Cavallo "Revisiting O-O Bond Formation through Outer‐Sphere Water Molecules versus Bimolecular Mechanisms in Water‐Oxidation Catalysis (WOC) by Cp*Ir Based Complexes." European Journal of Inorganic Chemistry 2019 (2019): 2093-2100. C. J. Richmond; S. Escayola; A. Poater "Axial Ligand effects of Ru-BDA Complexes in the O-O Bond Formation via the I2M Bimolecular Mechanism in Water Oxidation Catalysis." European Journal of Inorganic Chemistry 2019 (2019): 2101-2108. Villegas-Escobar, N.; Poater, A.; Solà, M.; Schaeffer III, H. F.; Toro-Labbé, A. "Decomposition of the Electronic Activity in Competing [5,6] and [6,6] Cycloaddition Reactions Between C60 and Cyclopentadiene." Physical Chemistry Chemical Physics 21 (2019): 5039-5048. P. Yingcharoen, C. Kongtes, S. Arayachukiat, K. Suvarnapunya, S.V.C. Vummaleti, S. Wannakao, L. Cavallo, A. Poater, V. D' Elia "Assessing the pKa -Dependent Activity of Hydroxyl Hydrogen Bond Donors in the Organocatalyzed Cycloaddition of Carbon Dioxide to Epoxides: Experimental and Theoretical Study." Advanced Synthesis and Catalysis 361 (2019): 366-373. Judit Masdemont: Jesús A. Luque-Urrutia; Martí Gimferrer; David Milstein; Albert Poater "Mechanism of Coupling of Alcohols and Amines To Generate Aldimines and H2 by a Pincer Manganese Catalyst." ACS Catalysis 9 (2019): 1662-1669. Jesús A. Luque-Urrutia; Miquel Solà; David Milstein; Albert Poater "Mechanism of the Manganese-Pincer-Catalyzed Acceptorless Dehydrogenative Coupling of Nitriles and Alcohols." Journal of the American Chemical Society 141 (2019): 2398-2403. A. Lator, Q. G. Gaillard, D. S. Mérel, J.-F. Lohier, S. Gaillard, A. Poater, J.-L. Renaud "Room-Temperature Chemoselective Reductive Alkylation of Amines Catalyzed by a Well-Defined Iron(II) Complex Using Hydrogen." Journal of Organic Chemistry 84 (2019): 6813-6829. Y. D. Bidal, C. A. Urbina-Blanco, A. Poater, D. B. Cordes, A. M. Z. Slawin, L. Cavallo, C. S. J. Cazin "Electronic effects in mixed N-heterocyclic carbene/phosphite indenylidene ruthenium metathesis catalysts." Dalton Transactions 48 (2019): 11326-11337. L. Falivene, Z. Cao, A. Petta, L. Serra, A. Poater, R. Oliva, V. Scarano, L. Cavallo "Towards the online computer-aided design of catalytic pockets." Nature Chemistry 11 (2019): 872-879. L. M. Azofra, A. Poater "Diastereoselective diazenyl formation: the key for manganese-catalysed alcohol conversion into (E)-alkenes." Dalton Transactions 48 (2019): 14122-14127. L. M. Azofra, R. M. P. Veenboer, L. Falivene, S. V. C. Vummaleti, A. Poater, S. P. Nolan, L. Cavallo "Quantifying electronic similarities between NHC-gold(i) complexes and their isolobal imidazolium precursors." Physical Chemistry Chemical Physics 21 (2019): 15615-15622. M. Gimferrer, P. Salvador, A. Poater "Computational Monitoring of Oxidation States in Olefin Metathesis." Organometallics 38 (2019): 4585-4592. M. Gimferrer, Y. Minami, Y. Noguchi, T. Hiyama, A. Poater "Monitoring of the Phosphine Role in the Mechanism of Palladium-Catalyzed Benzosilole Formation from Aryloxyethynyl Silanes." Organometallics 37 (2018): 1456-1461. A. Chatupheeraphat, H.-H. Liao, W. Srimontree, L. Guo, Y. Minenkov, A. Poater, L. Cavallo, M. Rueping "Ligand-Controlled Chemoselective C(acyl)-O bond vs. C(aryl)-C bond Activation of Aromatic Esters in Nickel Catalyzed C(sp2)-C(sp3) Cross-Couplings." Journal of the American Chemical Society 140 (2018): 3724-3735. C. Zhu, C. Duhayon, B. Kauffmann, A. Poater, A. Saquet, V. Maraval, R. Chauvin "Carbo-bi- and -ter-phenyls: ring carbo-mers of [n]OPEs." Angewandte Chemie International Edition 57 (2018): 5640-5644. R. Dey, J. C. Mohandas, M. K. Samantaray, A. Hamieh, S. Kavitake, Y. Chen, E. Abou-Hamad, L. Cavallo, A. Poater, J.-M. Basset "Synthesis and Characterization of Cationic Tetramethyl Tantalum(V) Complex." Catalysts 8 (2018): 507-. G. Li, P. Lei, M. Szostak, E. Casals-Cruañas, A. Poater, L. Cavallo, S. P. Nolan "Mechanistic Study of Suzuki-Miyaura Cross‐Coupling Reactions of Amides Mediated by [Pd(NHC)(allyl)Cl] Precatalysts." ChemCatChem 10 (2018): 3096-3106. A. Lator, S. Gaillard, A. Poater, J.-L. Renaud "Well-Defined Phosphine-Free Iron-Catalyzed N‑Ethylation and N-Methylation of Amines with Ethanol and Methanol." Organic Letters 20 (2018): 5985-5990. M. Voccia, S. P. Nolan, L. Cavallo, A. Poater "The Activity of Indenylidene Derivatives in Olefin Metathesis Catalysts." Beilstein Journal of Organic Chemistry 14 (2018): 2956-2963. M. Chawla, A. Poater, P. Besalú-Sala, K. Kalra, R. Oliva, L. Cavallo "Theoretical characterization of sulfur-to-selenium substitution in an emissive RNA alphabet: impact on H-bonding potential and photophysical properties." Physical Chemistry Chemical Physics 20 (2018): 7676-7685. N. Bahri-Laleh, S. Sadjadi, A. Poater "Pd immobilized on dendrimer decorated halloysite clay: computational and experimental study on the effect of dendrimer generation, Pd valance and incorporation of terminal functionality on the catalytic activity." Journal of Colloid and Interface Science 531 (2018): 421-432. N. Bahri-Laleh, A. Hanifpour, S. A. Mirmohammadi, A. Poater, M. Nekoomanesh-Haghighi, G. Talarico, L. Cavallo "Computational modeling of heterogeneous Ziegler-Natta catalysts for olefins polymerization." Progress in Polymer Science 84 (2018): 89-114. O. F. Gonzalez-Belman, J. O. C. Jimenez-Halla, F. Nahra, C. S. J. Cazin, A. Poater "The role of the metal in the dual-metal catalysed hydrophenoxylation of diphenylacetylene." Catalysis Science and Technology (2018): 3638-3648. A. Lator, S. Gaillard, A. Poater, J.-L. Renaud "Iron-Catalyzed Chemoselective Reduction of a,b-Unsaturated Ketons." Chemistry-A European Journal 24 (2018): 5770-5774. L. M. Azofra, N. Morlanés, A. Poater, M. K. Samantaray, B. Vidjayacoumar, K. Albahily, L. Cavallo, J.‐M. Basset "Single‐Site Molybdenum on Solid Support Materials for Catalytic Hydrogenation of N2‐into‐NH3." Angewandte Chemie International Edition 57 (2018): 15812-15816. J. McIntyre, I. Mayoral-Soler, P. Salvador, A. Poater, D. J. Nelson "Insights into mechanism and selectivity in Ruthenium(II)-catalysed ortho-arylation reactions directed by Lewis basic groups." Catalysis Science and Technology 8 (2018): 3174-3182. I. Abdellah, A. Poater, J.-F. Lohier, A.-C. Gaumont "Au(I)-Catalyzed Hydroarylation of Alkenes with N,N-dialkylanilines: a Dual Gold Catalysis Concept." Catalysis Science and Technology 8 (2018): 6486-6492. V. Kumar, M. Chawla, L. Cavallo, A. Basit Wani, A. Manhas, S. Kaur, A. Poater, H. Chadar, N. Upadhyay "Complexation of trichlorosalicylic acids by alkaline and first row transition metals as a switch for their antibacterial activity." Inorganica Chimica Acta 469 (2018): 379-386. Luque-Urrutia, J.A.; Gimferrer, M.; Casals-Cruañas, È.; Poater, A. "In Silico Switch from Second- to First-Row Transition Metals in Olefin Metathesis: From Ru to Fe and from Rh to Co." Catalysts 7 (2017): 389-. C. Seck, M. D. Mbaye, S. Coufourier, A. Lator, J.-F. Lohier, A. Poater, T. R. Ward, S. Gaillard, J.-L. Renaud "Alkylation of Ketones Catalyzed by Bifunctional Iron Complexes: From Mechanistic Understanding to Application." ChemCatChem 9 (2017): 4410-4416. Luque-Urrutia, Jesús A.; Poater, Albert "The fundamental noninnocent role of water for the hydrogenation of nitrous oxide by PNP pincer Ru-based catalysts." Inorganic Chemistry 56 (2017): 14383-14387. S. Kaur, V. Kumar, M. Chawla, L. Cavallo, A. Poater, N. Upadhyay "Pesticides Curbing Soil Fertility: Effect of Complexation of Free Metal Ions." Frontiers in Chemistry 5 (2017): 43-. Albert Poater; Sai Vikrama Chaitanya Vummaleti; Alfonso Polo; Luigi Cavallo "Clean and Selective Catalytic C-H alkylation of Alkenes with Environmental friendly Alcohols." Journal of Molecular Catalysis. A, Chemical 435 (2017): 69-75. Meconi, G. M., Vummaleti, S. V. C.; Luque-Urrutia, J. A.; Belanzoni, P.; Nolan, S. P.; Jacobsen, H.; Cavallo, L.; Solà, M.; Poater, A. "Mechanism of the Suzuki-Miyaura Cross-Coupling reaction mediated by [Pd(NHC)(allyl)Cl] precatalysts." Organometallics 36 (2017): 2088-2095. Polo, A; Duran, J.; Juanola, R.; Real, J.; Benet-Buchholz, J.; Solà, M.; Poater, A. "Tuning diasteroisomerism in platinum(II) phosphino- and aminothiolato hydrido complexes." New Journal of Chemistry 41 (2017): 3015-3028. L. Arnedo, R. Chauvin, A. Poater "Olefin metathesis with Ru-based catalysts exchanging the typical N-heterocyclic carbenes by a phosphine-phosphonium ylide." Catalysts 7 (2017): 85-. S. Arayachukiat, P. Yingcharoen, S. V. C. Vummaleti, L. Cavallo, A. Poater, V. D'Elia "Cycloaddition of CO2 to challenging N-tosyl aziridines using a halogen-free niobium complex: Catalytic activity and mechanistic insights." Journal of Molecular Catalysis 443 (2017): 280-285. È. Casals-Cruañas, O. F. González-Belman, P. Besalú-Sala, D. J. Nelson, A. Poater "The preference for dual-gold(I) catalysis in the hydro(alkoxylation vs. phenoxylation) of alkynes." Organic and Biomolecular Chemistry 15 (2017): 6416-6425. L. Piola, J. A. Fernandez-Salas, F. Nahra, A. Poater, L. Cavallo, S. P. Nolan "Ruthenium-catalysed decomposition of formic acid: Fuel cell and catalytic applications." Journal of Molecular Catalysis. A, Chemical 440 (2017): 184-189. S. Arayachukiat, C. Kongtes, A. Barthel, S. V. C. Vummaleti, A. Poater, S. Wannakao, L. Cavallo, V. D'Elia "Ascorbic Acid as a Bifunctional Hydrogen Bond Donor for the Synthesis of Cyclic Carbonates from CO2 under Ambient Conditions." Acs Sustainable Chemistry & Engineering 5 (2017): 6392-6397. M. Trose, F. Nahra, A. Poater, D. B. Cordes, A. M. Z. Slawin, L. Cavallo, C. S. J. Cazin "Investigating the Structure and Reactivity of Azolyl-Based Copper(I)−NHC Complexes: The Role of the Anionic Ligand: Catalytic activity and mechanistic insights." ACS Catalysis 7 (2017): 8176-8183. Rouen, Mathieu; Queval, Pierre; Borré, Etienne; Falivene, Laura; Poater Teixidor, Albert; Berthod, Mikaël; Hugues, François; Cavallo, Luigi; Baslé, Olivier; Olivier-Bourbigou, Hélène; Mauduit, Marc "Selective Metathesis of α-Olefins from Bio-Sourced Fischer-Tropsch Feeds." ACS Catalysis 6 (2016): 7970-7976. Gil-Sepulcre, M.; Axelson, J. C.; Aguiló, J.; Solà-Hernàndez, L.; Francàs, L.; Poater, A.; Blancafort, L.; Benet-Buchholz, J.; Guirado, G.; Escriche, L.; Llobet, A.; Bofill, R.; Sala, X. "Synthesis and Isomeric Analysis of Ru(II) Complexes Bearing Pentadentate Scaffolds." Inorganic Chemistry 55 (2016): 11216-11229. Poater, Albert; Vummaleti, Sai Vikrama Chaitanya; Polo, Alfonso; Cavallo, Luigi "Mechanistic Insights of a Selective C-H Alkylation of Alkenes by a Ru-based Catalyst and Alcohols." ChemistrySelect 1 (2016): 4218-4228. A. Bucci, G. Menendez Rodriguez, G. Bellachioma, C. Zuccaccia, A. Poater, L. Cavallo, A. Macchioni "An Alternative Reaction Pathway for Iridium-Catalyzed Water Oxidation Driven by Cerium Ammonium Nitrate (CAN)." ACS Catalysis 6 (2016): 4559-4563. Duran, Josep; Polo, Alfonso; Real, Julio; Benet-Buchholz,Jordi; Solà, Miquel; Poater, Albert "Structural preferences in phosphanylthiolato platinum(II) complexes." ChemistryOpen 5 (2016): 51-59. Turias, F.; Solà, M.; Cavallo, L.; Poater, A. "Nitrite to nitric oxide interconversion by heme FeII complex assisted by [CuI(tmpa)]+." Structural Chemistry 27 (2016): 409-417. Falivene, Laura; Nelson, David J.; Dupuy, Stéphanie; Nolan, Steven P.; Poater Teixidor, Albert; Cavallo, Luigi "Mechanism of the Transmetalation of Organosilanes to Gold." ChemistryOpen 5 (2016): 60-64. Martínez, J. P.; Vummaleti, S. V. C.; Falivene, L.; Nolan, S. P.; Cavallo, L.; Solà, M.; Poater, A. "In Silico Olefin Metathesis with Ru-Based Catalysts Containing N-Heterocyclic Carbenes Bearing C60 Fullerenes." Chemistry-A European Journal 22 (2016): 6617-6623. Turias, Francesc ; Poater i Teixidor, Jordi ; Chauvin, Remi ; Poater Teixidor, Albert "How carbo-benzenes fit molecules in their inner core as do biologic ion carriers?." Structural Chemistry 27 (2016): 249-259. Poater, A. "Moving from Classical Ru-NHC to Neutral or Charged Rh-NHC Based Catalysts in Olefin Metathesis." Molecules 21 (2016): 177-. Gómez-Suárez, Adrián; Oonishi, Yoshihiro; Martin, Anthony R.; Vummaleti, Sai Vikrama Chaitanya; Nelson, David J.; Cordes, David B.; Slawin, Alexandra M. Z.; Cavallo, Luigi; Nolan, Steven P.; Poater Teixidor, Albert "On the Mechanism of the Digold(I)-Hydroxide-Catalysed Hydrophenoxylation of Alkynes." Chemistry-A European Journal 22 (2016): 1125-1132. Falivene, Laura; Credendino, Raffaele; Poater Teixidor, Albert; Petta, Andrea; Serra, Luigi; Oliva, Romina; Scarano, Vittorio; Cavallo, Luigi "SambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps." Organometallics 35 (2016): 2286-2293. Poater Teixidor, Albert "Versatile deprotonated NHC: C,N-bridged dinuclear iridium and rhodium complexes." Beilstein Journal of Organic Chemistry 12 (2016): 114-124. Wappel, Julia; Fischer, Roland C.; Cavallo, Luigi; Slugovc, Christian; Poater Teixidor, Albert "Simple activation by acid of latent Ru-NHC-based metathesis initiators bearing 8-quinolinolate co-ligands." Beilstein Journal of Organic Chemistry 12 (2016): 154-165. P. Czerwinski, E. Molga, L. Cavallo, A. Poater, M. Michalak "NHC-Copper(I) Halide-Catalyzed Direct Alkynylation of Trifluoromethyl Ketones on Water." Chemistry-A European Journal 22 (2016): 1125-1132. K. Cocq, N. Saffon-Merceron, A. Poater, V. Maraval, R. Chauvin "Aromatic Rings and Aromatic Rods: Nonplanar Character of an Indeno-dehydro[14]annulene." Synlett 27 (2016): 2105-2112. Dey, Raju ; Samantaray, Manoja K. ; Poater Teixidor, Albert ; Hamieh, Ali ; Kavitake, Santosh ; Abou-Hamad, Edy ; Callens, Emmanuel ; Emwas, Abdul Hamid ; Cavallo, Luigi ; Basset, Jean Marie "Synthesis and characterization of a homogeneous and silica supported homoleptic cationic tungsten(VI) methyl complex: application in olefin metathesis." Chemical Communications 52 (2016): 11270-11273. Chawla, Mohit; Poater Teixidor, Albert; Oliva, Romina; Cavallo, Luigi "Structural and energetic characterization of the emissive RNA alphabet based on the isothiazolo[4,3-d]pyrimidine heterocycle core." Physical Chemistry Chemical Physics 18 (2016): 18045-18053. Vummaleti, Sai Vikrama Chaitanya ; Talarico, Giovanni ; Nolan, Steven P. ; Cavallo, Luigi ; Poater Teixidor, Albert "How easy is CO2 fixation by M-C bond containing complexes (M = Cu, Ni, Co, Rh, Ir)?." Organic Chemistry Frontiers 3 (2016): 19-23. Martínez, J.P; Solà, M.; Poater, A. "On the Reaction Mechanism of the Rh-Catalyzed Arylation of C60 with Organoboron Compounds in the Presence of Water." ChemistryOpen 4 (2015): 774-778. Manrique, E.; Poater, A.; Fontrodona, X.; Solà, M.; Rodríguez, M.; Romero, I. "Reusable manganese compounds containing pyrazole-based ligands for olefin epoxidation reactions." Dalton Transactions 44 (2015): 17529-17543. Chawla, Mohit; Credendino, Raffaele; Poater Teixidor, Albert; Oliva, Romina; Cavallo, Luigi "Structural Stability, Acidity, and Halide Selectivity of the Fluoride Riboswitch Recognition Site." Journal of the American Chemical Society 137 (2015): 299-306. Aguiló, J.; Francàs, L.; Bofill, R.; Gil-Sepulcre, M.; Garcia-Anton, J.; Poater, A.; Llobet, A.; Escriche, Ll.; Meyer, F.; Sala, X. "Powerful Bis-facially Pyrazolate-Bridged Dinuclear Ruthenium Epoxidation Catalyst." Inorganic Chemistry 54 (2015): 6782-6791. S. Manzini, C. A. Urbina-Blanco, D. J. Nelson, A. Poater, T. Lebl, S. Meiries, A. M. Z. Slawin, L. Falivene, L. Cavallo, S. P. Nolan "Evaluation of an olefin metathesis pre-catalyst with a bulky and electron-rich N-heterocyclic carbene." Journal of Organometallic Chemistry (2015): -. V. D'Elia, H. Dong, A. Rossini, C. Widdifield, S. V. C. Vummaleti, Y. Minenkov, A. Poater, E. Abou-Hamad, J. Pelletier, L. Cavallo, L. Emsley, J. M. Basset "Cooperative effect by monopodal surface niobium complexes enhancing cyclic carbonate production." Journal of the American Chemical Society (2015): -. Vummaleti, Sai Vikrama Chaitanya; Talarico, Giovanni; Nolan, Steven P.; Cavallo, Luigi; Poater Teixidor, Albert "Mechanism of CO2 Fixation by Ir-X Bonds (X = OH, OR, N, C)." European Journal of Inorganic Chemistry (2015): -. Poater, A.; Cavallo, L. "A comprehensive study of olefin metathesis catalyzed by Ru-based catalysts." Beilstein Journal of Organic Chemistry 11 (2015): 1767-1780. Vummaleti, Sai Vikrama Chaitanya; Cavallo, Luigi; Poater Teixidor, Albert "The driving force role of ruthenacyclobutanes." Theoretical Chemistry Accounts: Theory, Computation, and Modeling 134 (2015): -. Riache, Nassima; Dery, Alexandre; Callens, Emmanuel; Poater Teixidor, Albert; Samantaray, Manoja K.; Dey, Raju; Hong, Jinhua; Li, Kun; Cavallo, Luigi; Basset, Jean Marie "Silica-Supported Tungsten Carbynes ( SiO)(x)W( CH)(Me)(y) (x=1, y=2; x=2, y=1): New Efficient Catalysts for Alkyne Cyclotrimerization." Organometallics 34 (2015): 690-695. Credendino, Raffaele ; Vignola, Emanuele ; Poater Teixidor, Albert ; Callens, Emmanuel ; Basset, Jean Marie ; Cavallo, Luigi "Fluxional Behavior of Molecular WMe6 and of Silica Grafted WMe6." Organometallics 34 (2015): 663-668. Vummaleti, S. V. C; Nelson, D. J; Poater, A; Gomez-Suarez, A; Cordes, D. B; Slawin, A. M. Z; NolanS. P; Cavallo, L "What can NMR spectroscopy of selenoureas and phosphinidenes teach us about the pi-accepting abilities of N-heterocyclic carbenes?." Chemical Science 6 (2015): 1895-1904. T.-T. Thai, D. S. Mérel, A. Poater, S. Gaillard, J.-L. Renaud "Highly active bifunctional iron complex for hydrogenation of bicarbonate and reductive amination." Chemistry-A European Journal (2015): -. Pump, Eva; Slugovc, Christian; Cavallo, Luigi; Poater Teixidor, Albert "Mechanism of the Ru−Allenylidene to Ru−Indenylidene Rearrangement in Ruthenium Precatalysts for Olefin Metathesis." Organometallics 34 (2015): 3107-3111. Vummaleti, Sai Vikrama Chaitanya; Al-Ghamdi, Miasser; Poater Teixidor, Albert; Falivene, Laura; Scaranto, Jessica; Beetstra, Dirk J.; Morton, Jason G.; Cavallo, Luigi "Mechanism of Intramolecular Rhodium and Palladium Catalyzed Alkene Alkoxyfunctionalizations." Organometallics 34 (2015): 5549-5554. Manzini, Simone ; Poater Teixidor, Albert ; Nelson, David J. ; Cavallo, Luigi ; Slawin, Alexandra M. Z. ; Nolan, Steven P. "Insights into the Decomposition of Olefin Metathesis Pre-catalysts." Angewandte Chemie International Edition 53 (2014): 8995-8599. Di Giovanni, C.; Poater, A.; Benet-Bucholz, J.; Cavallo, L.; Solà, M.; Llobet, A. "Dinuclear Ru–Aqua Complexes for Selective Epoxidation Catalysis Based on Supramolecular Substrate Orientation Effects." Chemistry-A European Journal 20 (2014): 3898-3902. E. Pump, A. Poater, M. Zirngast, A. Torvisco, R. Fischer, L. Cavallo, C. Slugovc "The impact of electronic modification of the chelating benzylidene ligand in cis-dichloro configured 2nd generation Olefin Metathesis catalysts on their activity." Organometallics 33 (2014): 2806-2813. . Gómez-Suárez, D. Gasperini, S. V. C. Vummaleti, A. Poater, L. Cavallo, S. P. Nolan "Highly Efficient and Eco-Friendly Gold-Catalyzed Synthesis of Homoallylic Ketones." ACS Catalysis 4 (2014): 2701-2705. A. Poater "Environmental friendly Fe substitutive of Ru in water oxidation catalysis." Catalysis Communications 44 (2014): 2-5. N. Bahri-Laleh, A. Poater, L. Cavallo, S. A. Mirmohammadi "Exploring the mechanism of Grignard metathesis polymerization of 3-alkylthiophenes ." Dalton Transactions 43 (2014): 15143-15150. L. Francàs, R. González-Gil, A. Poater, X. Fontrodona, J. García-Antón, X. Sala, L. Escriche, A. Llobet "Synthesis, Characterization and Linkage Isomerism in Mononuclear Ruthenium Complexes Containing the New Pyrazolate Based ligand Hpbl." Inorganic Chemistry 53 (2014): 8025-8035. A. Poater, E. Pump, S. V. C. Vummaleti, L. Cavallo "The Activation Mechanism of Fe-based Olefin Metathesis Catalysts." Chemical Physics Letters 610-611 (2014): 29-32. S. Manzini; D. J. Nelson; T. Lebl; A. Poater; L. Cavallo; A. M. Z. Slawin; S. P. Nolan "From ruthenium olefin metathesis catalyst to (eta(5)-3-phenylindenyl)hydrido complex via alcoholysis." Chemical Communications 50 (2014): 2205-2207. A. Poater, E. Pump, S. V. C. Vummaleti, L. Cavallo "The Right Computational Recipe for Olefin Metathesis with Ru-based catalysts: the Whole Mechanism of Ring-Closing Olefin Metathesis." Journal of Chemical Theory and Computation 10 (2014): 4442-4448. V. D’ Elia, A. A. Ghani, A. Monassier, J. Sofack-Kreutzer, J. D. A. Pelletier, M. Drees, S. V. C. Vummaleti, A. Poater, L. Cavallo, M. Cokoja, J.-M. Basset, F. E. Kühn "Dynamics of the NbCl5-Catalyzed Cycloaddition of Propylene Oxide and CO2: Assessing the Dual Role of the Nucleophilic Co-Catalysts." Chemistry-A European Journal 20 (2014): 11870-11882. Richmond, Craig J.; Matheu, Roc; Poater Teixidor, Albert; Falivene, Laura; Benet Buchholz, Jordi; Sala Román, Xavier; Cavallo, Luigi; Lloret Fillol, Antoni "Supramolecular Water Oxidation with Ru-bda-Based Catalysts." Chemistry-A European Journal 20 (2014): 17282-17286. A. Poater, A. Correa, E. Pump, L. Cavallo "Cis/Trans Coordination in Olefin Metathesis by Static and Molecular Dynamic DFT Calculations." Chemistry of Heterocyclic Compounds 3 (2014): 424-430. A. Poater, S. V. C. Vummaleti, L. Cavallo "The “Innocent” role of Sc3+ on Non-Heme Fe catalyst in O2 environment." Dalton Transactions 43 (2014): 11190-11194. S. V. C. Vummaleti, L. Falivene, A. Poater, L. Cavallo "Deconstructing Selectivity in the Gold-Promoted Cyclization of 2 Alkynyl Benzothioamides to Six-Membered Mesoionic Carbene or 3 Acyclic Carbene Complexes." ACS Catalysis 4 (2014): 1287-1291. A. Poater, S. V. C. Vummaleti, E. Pump, L. Cavallo "Comparing Ru and Fe-Catalyzed Olefin Metathesis." Dalton Transactions 43 (2014): 11216-11220. S. Manzini; A. Poater; D. J. Nelson; L. Cavallo; S. P. Nolan "How phenyl makes a difference: mechanistic insights into the ruthenium(II)-catalysed isomerisation of allylic alcohols ." Chemical Science (2014): -. C. A. Urbina-Blanco;A. Poater;T. Lebl;S. Manzini; A. M. Z. Slawin;L. Cavallo;S. P. Nolan "The Activation Mechanism of Ru−Indenylidene Complexes in Olefin Metathesis." Journal of the American Chemical Society (2013): -. L. Falivene; A. Poater; C. S. J. Cazin; C. Slugovc; L. Cavallo "Energetics of the ruthenium–halide bond in olefin metathesis (pre)catalysts." Dalton Transactions (2013): -. A. Poater; L. Falivene; C. A. Urbina-Blanco; S. Manzini; S. P. Nolan; L. Cavallo "Steric maps to evaluate the role of steric hindrance on the IPr NHC ligand." Procedia Computer Science (2013): -. A. Poater; L. Cavallo "Dancing multiplicity states supported by a carboxylated group in dicopper structures bonded to O2." Theoretical Chemistry Accounts: Theory, Computation, and Modeling (2013): -. Poater A.; Falivene L; Cavallo L.; Llobet A.; Rodríguez M.; Romero I.; Solà M. "Simple and cheap steric and electronic characterization of the reactivity of Ru(II) complexes containing oxazoline ligands as epoxidation catalysts." Chemical Physics Letters 577 (2013): 142-146. Organometallic copper I; II or III species in an intramolecular dechlorination reaction "Organometallic copper I; II or III species in an intramolecular dechlorination reaction." Theoretical Chemistry Accounts: Theory, Computation, and Modeling (2013): -. A. Poater; S. Vikrama Chaitanya Vummaleti; L. Cavallo "Catalytic Role of Nickel in the Decarbonylative Addition of Phthalimides to Alkynes." Organometallics (2013): -. S. Moulin; H. Dentel; A. Pagnoux-Ozherelyeva; S. Gaillard; A. Poater; L. Cavallo; J.-F. Lohier; J.-L. Renaud "Bifunctional (Cyclopentadienone)Iron tricarbonyl Complexes: Synthesis; Computational Studies and Application in Reductive Amination." Chemistry-A European Journal (2013): -. A. Poater; R. Credendino; C. Slugovc; L. Cavallo "Exploring new generations of ruthenium olefin metathesis catalysts: the reactivity of a bis-ylidene ruthenium complex by DFT ." Dalton Transactions (2013): -. S. M. Ahmed; A. Poater; M. I. Childers; P. C. B. Widger; A. M. LaPointe; E. B. Lobkovsky; G. W. Coates; L. Cavallo "Enantioselective Polymerization of Epoxides Using Biaryl-Linked Bimetallic Cobalt Catalysts: A Mechanistic Study." Journal of the American Chemical Society (2013): -. Poater, A.; Solà, M. "Complete σ* intramolecular aromatic hydroxylation mechanism through O2 activation by a Schiff base macrocyclic dicopper(I) complex ." Beilstein Journal of Organic Chemistry 9 (2013): 585-593. Rich, J.; Rodríguez, M.; Romero, I.; Fontrodona, X.; van Leeuwen, P.W.N.M.; Freixa, Z.; Sala, X.; Poater, A.; Solà, M. "N-tetradentate SPANamine derivatives and their MnII- Complexes as Catalysts for Epoxidation of alkenes." European Journal of Inorganic Chemistry (2013): 1213-1224. Vaquer, L.; Poater, A.; de Tovar, J.; García-Antón, J. Solà, M.; Llobet, A.; Sala, X. "Ruthenium complexes with chiral bis-pinene ligands: an array of subtle structural diversity." Inorganic Chemistry 52 (2013): 4985-4992. J. Broggi; V. Jurčík; O. Songis; A. Poater; L. Cavallo; A. M. Z. Slawin; C. S. J. Cazin "The Isolation of [Pd{OC(O)H}(H)(NHC)(PR3)] (NHC = N‑Heterocyclic Carbene) and Its Role in Alkene and Alkyne Reductions Using Formic Acid." Journal of the American Chemical Society (2013): -. A. Poater; L. Falivene; C. A. Urbina-Blanco; S. Manzini; S. P. Nolan; L. Cavallo "How does the addition of steric hindrance to a typical N-heterocyclic carbene ligand affect catalytic activity in olefin metathesis?." Dalton Transactions (2013): -. Manzini, S.; Urbina-Blanco, C.A.; Poater, A.; Slawin,A.M.Z.; Cavallo, L.; Nolan, S.P. "From Olefin Metathesis Catalyst to Alcohol Racemization Catalyst in One Step." Angewandte Chemie International Edition 51 (2012): 1042-1045. Poater, A.; Saliner, A. G.; Cavallo, L; Poch, M.; Solà, M.; Worth, A. P. "Tuning the Electronic Properties by Width and Length Modifications of Narrow-Diameter Carbon Nanotubes for Nanomedicine." Current Medicinal Chemistry 19 (2012): 5219-5225. A. Poater; L. Cavallo "Deactivation of Ru-benzylidene Grubbs catalysts active in olefin metathesis." Theoretical Chemistry Accounts: Theory, Computation, and Modeling (2012): -. X. Bantreil; A. Poater; C. Urbina-Blanco; Y. D. Bidal; L. Falivene; R. A. M. Randall; L. Cavallo; A. M. Z. Slawin; C. S. J. Cazin "Synthesis and Reactivity of Ruthenium Phosphite Indenylidene Complexes." Organometallics (2012): -. T. Ruenzi; U. Tristschler; P. Roesle; I. Gottker-Schnetmann; H. M. Moller; L. Caporaso; A. Poater; L. Cavallo; S. Mecking "Activation and Deactivation of Neutral Palladium(II) Phosphinesulfonato Polymerization Catalysts." Organometallics (2012): -. Hexafluorobenzene: a powerful solvent for a noncovalent stereoselective organocatalytic Michael addition reaction "Blue-emitting dinuclear N-heterocyclic dicarbene gold(I) complex featured by a remarkably high quantum yield." Inorganic Chemistry (2012): -. M. Lamberti; G. C. Fortman; A. Poater; J. Broggi; A. M. Z. Slawin; L. Cavallo; S. P. Nolan "Co-ordinatively unsaturated ruthenium complexes as efficient alkyne-azide cycloaddition catalysts: Scope and mechanistic evidence." Organometallics (2012): -. A. Lattanzi; C. De Fusco; A. Russo; A. Poater; L. Cavallo "Hexafluorobenzene: a powerful solvent for a noncovalent stereoselective organocatalytic Michael addition reaction." Chemical Communications (2012): -. A. Leitgeb; M. Abbas; R. C. Fischer; A. Poater; L. Cavallo; C. Slugovc "Latent ruthenium based olefin metathesis catalyst with a sterically demanding NHC ligand (pre)catalysts." Catalysis Science and Technology (2012): -. P. Nun; S. Dupuy; S. Gaillard; A. Poater; L. Cavallo; S. P. Nolan "Gold(I)-catalyzed synthesis of furans and pyrroles via alkyne hydration." Catalysis Science and Technology (2011): -. P. Nun; S. Gaillard; A. Poater; L. Cavallo; S. P. Nolan "A combined mechanistic and computational study of the gold(I)-catalyzed formation of substituted indenes ." Organic and Biomolecular Chemistry (2011): -. A. Poater; N. Bahri-Lalehah; L. Cavallo "Rationalizing current strategies to protect N-heterocyclic carbene-based ruthenium catalysts active in olefin metathesis from C-H (de)activation." Chemical Communications (2011): -. I. Serrano; M.I. López; I. Ferrer; A. Poater; T. Parella; X. Fontrodona; M. Solà; A. Llobet; M. Rodríguez; I. Romero "I. Serrano; M.I. López; I. Ferrer; A. Poater; T. Parella; X. Fontrodona; M. Solà; A. Llobet; M. Rodríguez; I. Romero." Inorganic Chemistry (2011): -. I. Serrano; M.I. López; I. Ferrer; A. Poater; T. Parella; X. Fontrodona; M. Solà; A. Llobet; M. Rodríguez; I. Romero "The Doping Effect of Fluorinated Aromatic Solvent on the Rate of Ruthenium Catalysed Olefin Metathesis." Chemistry-A European Journal (2011): -. R. Credendino; A. Poater; F. Ragone; L. Cavallo "A computational perspective of olefins metathesis catalyzed by N-heterocyclic carbene ruthenium (pre) catalysts." Catalysis Science and Technology (2011): -. A. Poater; F. Ragone; A. Correa; L. Cavallo "Comparison of different ruthenium–alkylidene bonds in the activation step with N-heterocyclic carbene Ru-catalysts for olefins metathesis." Dalton Transactions (2011): -. A. Poater; F. Ragone; M. Garrido; S. Pérez; M. Poch; A. Correa; L. Cavallo "A. Poater; F. Ragone; M. Garrido; S. Pérez; M. Poch; A. Correa; L. Cavallo." Procedia Computer Science (2011): -. R. S. Ramón; S. Gaillard; A. Poater; L. Cavallo; A. M. Z. Slawin; S. P. Nolan "[{Au(IPr)}2(μ-OH)]X Complexes: Synthetic, Structural and Catalytic Studies." Chemistry-A European Journal (2011): -. A. S. K. Hashmi; A. M. Schuster; S. Gaillard; L. Cavallo; A. Poater; S. P. Nolan " Selectivity Switch in the Synthesis of Vinylgold(I) Intermediates." Organometallics (2011): -. A. Poater; L. Cavallo "Mechanistic Insights into the Double C-H (De)Activation Route of a Ru-based Olefin Metathesis Catalyst." Journal of Molecular Catalysis. A, Chemical (2010): -. F. Ragone; A. Poater; L. Cavallo "Flexibility of N-Heterocyclic Carbene Ligands in Ru-Complexes Relevant to Olefin Metathesis and Their Impact in the First Coordination Sphere of the Metal." Journal of the American Chemical Society (2010): -. A. Casitas; A. Poater; M. Solà; S. S. Stahl; M. Costas; X. Ribas "A. Casitas; A. Poater; M. Solà; S. S. Stahl; M. Costas; X. Ribas." Dalton Transactions (2010): -. Ribas, X.; Calle, C.; Poater, A.; Xifra, R.; Casitas, A.; Gómez, L.; Parella, T.; Benet-Buchholz, J.; Schweiger, A.; Mitrikas, G.; Solà, M.; Llobet, A.; Stack, T.D.P. "Facile C-H Bond Cleavage via a Proton-Coupled Electron Transfer Involving an Agostic C-H···CuII Interaction." Journal of the American Chemical Society 132 (2010): 12299-12306. G. C. Fortman; A. Poater; J. W. Levell; S. Gaillard; A. M. Z. Slawin; I. D. W. Samuel; L. Cavallo; S. P. Nolan "A versatile gold synthon for acetylene C-H bond activation." Dalton Transactions (2010): -. A. Poater; F. Ragone; A. Correa; A. Szadkowska; M. Barbasiewicz; K. Grela; L. Cavallo "Mechanistic Insights into the cis–trans Isomerization of Ruthenium Complexes Relevant to Catalysis of Olefin Metathesis." Chemistry-A European Journal (2010): -. J. Bosson; A. Poater; L. Cavallo; S. P. Nolan "Mechanism of Racemization of Chiral Alcohols Mediated by 16-Electron Ruthenium Complexes." Journal of the American Chemical Society (2010): -. C2-Symmetric Chiral Disulfoxide Ligands in Rhodium-Catalyzed 1;4-Addition: From Ligand Synthesis to the Enantioselection Pathway "C2-Symmetric Chiral Disulfoxide Ligands in Rhodium-Catalyzed 1;4-Addition: From Ligand Synthesis to the Enantioselection Pathway." Chemistry-A European Journal (2010): -. A. Poater; F. Ragone; R. Mariz; R. Dorta; L. Cavallo "Comparing the Enantioselective Power of Steric and Electrostatic Effects in Transition-Metal-Catalyzed Asymmetric Synthesis." Chemistry-A European Journal (2010): -. A. Poater; F. Ragone; A. Correa; L. Cavallo "Exploring the Reactivity of Ru-Based Metathesis Catalysts with a -Acid Ligand Trans to the Ru-ylidene Bond." Journal of the American Chemical Society (2009): -. A. Poater; A. Gallegos; R. Carbó-Dorca; J. Poater; M. Solà; L. Cavallo; A. P. Worth "Modelling the structure-property relationships of nanoneedles: a journey towards nanomedicine." Journal of Computational Chemistry (2009): -. A. Poater "Oxidation of Copper(I) Hexaaza Macrocyclic Dinuclear Complexes." Journal of Physical Chemistry A (2009): -. Poater, A.; Garriga, A. "Tourism in European cities: insights into the dynamics of weekend hotel accmmodation." Tourism Economics 15 (2009): 41-86. A. Poater; L. Cavallo "Simple Ligand Modifications as Key to Play with the Stability of Cu(I); Cu(II) and of Cu(III)-Organometallic Complexes." Inorganic Chemistry (2009): -. A. Poater; L. Cavallo "Probing the Mechanism of O2 Activation by a Copper(I) Biomimetic Complex of a C-H Hydroxylating Copper-Monooxygenase." Inorganic Chemistry (2009): -. A. Poater; B. Cosenza; A. Correa; S. Giudice; F. Ragone; V. Scarano; L. Cavallo "SambVca: A Web Application for the Calculation of Buried Volumes of N-Heterocyclic Carbene Ligands." European Journal of Inorganic Chemistry (2009): -. A. Poater; L. Cavallo "Comparing families of olefin polymerization precatalysts using the percentage of buried volume." Dalton Transactions (2009): -. A. Gallegos Saliner; A. Poater; A. P. Worth "Toward in silico approaches for investigating the activity of nanoparticles in therapeutic development." Idrugs (2008): -. A. Gallegos Saliner; A. Poater; N. Jeliazkova; G. Patlewicz; A. P. Worth "Toxmatch – An activity Prediction Tool based on Similarity Measures." Regulatory Toxicology and Pharmacology (2008): -. Sala, X.; Poater, A.; von Zelewsky, A.; Parella, T. Fontrodona, X. T.; Romero, I.; Solà, M.; Rodríguez, M.; Llobet, A. "New Ruthenium(II) Complexes with Enantiomerically Pure Bis- and Tris(pinene)-Fused Tridentate Ligands. Synthesis, Characterization and Stereoisomeric Analysis." Inorganic Chemistry 47 (2008): 8016-8024. Poater, A.; Ribas, X.; Cavallo, L.; Llobet, A.; Solà, M. "Complete Mechanism of σ* Intramolecular Aromatic Hydroxylation through O2 Activation by a Macrocyclic Dicopper(I) Complex." Journal of the American Chemical Society 130 (2008): 17710-17717. Poater, A.; Mola, J.; Gallegos, A.; Romero, I.; Rodríguez, M.; Llobet, A.; Solà, M. "Mechanistic Theorical insight of Ru(II) Catalysts With a meridional-facial bpea fashion competition ." Chemical Physics Letters 458 (2008): 200-204. X. Luan; R. Mariz; M. Gatti; C. Costabile; A. Poater; L. Cavallo; A. Linden; R. Dorta "Identification and characterization of a new family of catalytically highly active imidazolin-2-ylidenes." Journal of the American Chemical Society (2008): -. A. Poater; F. Ragone; S. Giudice; C. Costabile; R. Dorta; S. P. Nolan; L. Cavallo "Thermodynamics of N-heterocyclic carbene dimerization: The balance of sterics and electronics." Organometallics (2008): -. Company, A.; Gomez, L.; Mas-Balleste, R.; Korendovych, I. V.; Ribas, X.; Poater, A.; Parella, T.; Fontrodona, X.; Benet-Buchholz, J.; Sola, M.; Que., L., Jr.; Rybak-Akimova, E. V.; Costas, M. "Fast O2 Binding at Dicopper Complexes Containing Schiff-Base Dinucleating Ligands." Inorganic Chemistry 46 (2007): 4997-5012. Mola, J.; Romero, I.; Rodríguez, M.; Bozoglian, F.; Poater, A.; Sola, M.; Parella, T.; Benet, J.; Fontrodona, X.; Llobet, A.; "Mechanistic insights into the chemistry of Ru(II) complexes containing Cl and DMSO ligands." Inorganic Chemistry 46 (2007): 10707-10716. A. Poater; X. Solans Monfort; E. Clot; C. Copéret; O. Eisenstein "Understanding d0-Olefin Metathesis Catalysts: Which Metal? Which Ligands?." Journal of the American Chemical Society (2007): -. Ribas, X.; Xifra, R.; Parella, T.; Poater, A.; Solà, M.; Llobet A. "Regiospecific C-H Activation: Reversible H/D Exchange Promoted by Cu(I) Complexes with Triazamacrocyclic Ligands." Angewandte Chemie International Edition 45 (2006): 2941-2944. Poater, A.; Duran, M.; Jaque, P.; Toro-Labbé, A.; Solà, M. "Molecular Structure and Bonding of Copper Cluster Monocarbonyls CunCO (n = 1-9)." Journal of Physical Chemistry B 110 (2006): 6526-6536. Company, A.; Lamata, D.; Poater, A.; Solà, M.; Rybak-Akimova, E.; Que, L.; Fontrodona, X.; Parella, T.; Llobet, A.; Costas, M. "O2 chemistry of dicopper complexes with alkyltriamine ligands. Comparing synergestic effects on O2 binding." Inorganic Chemistry 45 (2006): 5239-5241. Costas, M.; Ribas, X.; Poater, A.; Balvuena, J.M.; Xifra, R.; Company, A.; Duran, M.; Solà, M.; Llobet, A.; Corbella, M.; Usón, M.A.; Mahía, J.; Solans, X.; Shan, X.; Benet-Buchholz, J. "Copper(II) hexaaza macrocyclic binuclear complexes obtained from the reaction of their Copper(I) derivates and molecular dioxygen ." Inorganic Chemistry 45 (2006): 3569-3581. Sala, X.; Plantalech, E.; Romero, I.; Rodríguez, M.; Llobet, A.; Poater, A.; Duran, M.; Solà, M.; Jansat, S.; Gómez, M.; Parella, T.; Stoeckli-Evans, H.; Benet-Buchholz, J. "Atropisomeric Discrimination in New RuII Complexes Containing the C2-Symmetric Didentate Chiral Phenyl-1,2-bisoxazolinic Ligand.." Chemistry-A European Journal 12 (2006): 2798-2807. Mola, J.; Rodríguez, M.; Romero, I.; Llobet, A.; Parella, T.; Poater, A.; Duran, M.; Solà, M.; Benet-Buchholz, J. " New Ru complexes containing the N-Tridentate bpea and Phosphine ligands: consequences of meridional vs facial geometry ." Inorganic Chemistry 45 (2006): 10520-10529. Poater, A.; Moradell, S.; Pinilla, E.; Poater, J.; Solà, M.; Martínez, M.A.; Llobet, A. "A Trinuclear Pt(II) Compound with short Pt-Pt-Pt contacts. An analysis of the influence of &p.-&p. stacking interactions on the strength and length of the Pt-Pt bond." Dalton Transactions (2006): 1188-1196. A. Poater; X. Solans-Monfort; E. Clot; C. Copéret; O. Eisenstein "DFT calculations of d0 M(NR)(CHtBu)(X)(Y) (M =Mo, W, R = CPh3; 2,6-iPr–C6H3, X and Y = CH2tBu, OtBu; OSi(OtBu)3) olefin metathesis catalysts: structural, spectroscopic and electronic properties." Dalton Transactions (2006): -. Martín, N.; Altable, M.; Filippone, S.; Martín-Domenech, A.; Poater, A.; Solà, M. "Regioselective Intramolecular Pauson-Khand Reaction on C60: An Electrochemical Study and Theoretical Underpinning." Chemistry-A European Journal 11 (2005): 2716-2729. Xifra, R.; Ribas, X.; Llobet, A.; Poater, A.; Duran, M.; Solà, M.; Stack, T.D.P.; Benet-Buchholz, J.; Donnadieu, B.; Mahía, J.; Parella, T. "Fine tuning electronic properties of highly stable organometallic Cu(III) complexes containing monoanionic macrocyclic ligands." Chemistry-A European Journal 11 (2005): 5146-5156. Sala, X.; Poater, A.; Romero, I.; Rodríguez, M.; Llobet, A.; Solans,X.; Parella,T.; Santos,T.M. "Synthesis, structure, and redox properties of a new aqua ruthenium complex Containing the tridentate [9]aneS3 and the didentate 1,10-phenanthroline ligands." European Journal of Inorganic Chemistry 3 (2004): 612-618. Duran, J.; Polo, A.; Real, J.; Benet-Buchholz, J.; Poater, A.; Solà, M. "Stereodiscrimination in Phosphinothiolato Nickel(II) Complexes." European Journal of Inorganic Chemistry (2003): 4147-4151.
L. M. Azofra, N. Morlanés, A. Poater, M. K. Samantaray, B. Vidjayacoumar, K. Albahily, L. Cavallo, J.‐M. Basset "Corrigendum: Molybdenum on Solid Support Materials for Catalytic Hydrogenation of N2‐into‐NH3." Angewandte Chemie International Edition 58 (2019): 6476-6476.
A. Grillo, Y. Rusconi, M. C. D'Alterio, C. De Rosa, G. Talarico, A. Poater "Ring Opening Polymerization of Six and Eight membered Racemic Cyclic Esters for Biodegradable Materials." International Journal of Molecular Sciences 25 (2024): 1647-. Poater, A.; Gallegos, A.; Solà, M.; Cavallo, L.; Worth, A.P. "Computational methods to predict the reactivity of nanoparticles through structure–property relationships." Expert Opinion on Drug Delivery 7 (2010): 295-305. H. Jacobsen; A. Correa; A. Poater; C. Costabile; L. Cavallo "Understanding the M (NHC) (NHC = N-heterocyclic carbene) bond (vol 253; pg 687; 2009)." Coordination Chemistry Reviews (2009): -.