Chemistry

Listando 23 trabajos del autor/autora 38

Lista de trabajos en el área Chemistry

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Article Guidelines for Tuning the Excited State Huckel-Baird Hybrid Aromatic Character of Pro-Aromatic Quinoidal Compounds** Escayola, Silvia; Tonnele, Claire; Matito, Eduard; Poater, Albert; Ottosson, Henrik; Sola, Miquel; Casanova, David ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 1433-7851 (2021) DOI / 10.1002/anie.202100261

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Article How Aromatic Are Molecular Nanorings? The Case of a Six-Porphyrin Nanoring** Casademont-Reig, Irene; Guerrero-Aviles, Raul; Ramos-Cordoba, Eloy; Torrent-Sucarrat, Miquel; Matito, Eduard ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 1433-7851 (2021) DOI / 10.1002/anie.202108997 Hybrid, Green published

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Article A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities Besalu-Sala, Pau; Sitkiewicz, Sebastian P.; Salvador, Pedro; Matito, Eduard; Luis, Josep M. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2020) DOI / 10.1039/d0cp01291b Green accepted

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Article Transition-Metal pi-Ligation of a Tetrahalodiborane Braunschweig, Holger; Dewhurst, Rian D.; Jimenez-Halla, J. Oscar C.; Matito, Eduard; Muessig, Jonas H. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 1433-7851 (2018) DOI / 10.1002/anie.201709515

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Article Performance of DFT functionals for calculating the second-order nonlinear optical properties of dipolar merocyanines Lescos, Laurie; Sitkiewicz, Sebastian P.; Beaujean, Pierre; Blanchard-Desce, Mireille; Champagne, Benoit; Matito, Eduard; Castet, Frederic PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2020) DOI / 10.1039/d0cp02992k

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Article How Many Electrons Does a Molecular Electride Hold? Sitkiewicz, Sebastian P.; Ramos-Cordoba, Eloy; Luis, Josep M.; Matito, Eduard JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 (2021) DOI / 10.1021/acs.jpca.1c02760

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Article Singling Out Dynamic and Nondynamic Correlation Via-Nadal, Mireia; Rodriguez-Mayorga, Mauricio; Ramos-Cordoba, Eloy; Matito, Eduard JOURNAL OF PHYSICAL CHEMISTRY LETTERS 1948-7185 (2019) DOI / 10.1021/acs.jpclett.9b01376

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Article Partition of optical properties into orbital contributions Sitkiewicz, Sebastian P.; Rodriguez-Mayorga, Mauricio; Luis, Josep M.; Matito, Eduard PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2019) DOI / 10.1039/c9cp02662b Green accepted, Green submitted

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Article Local Descriptors of Dynamic and Nondynamic Correlation Ramos-Cordoba, Eloy; Matito, Eduard JOURNAL OF CHEMICAL THEORY AND COMPUTATION 1549-9618 (2017) DOI / 10.1021/acs.jctc.7b00293 Bronze

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Article All-metal sigma-antiaromaticity in dimeric cluster anion {[CuGe(9)Mes](2)}(4-) Wang, Zi-Chuan; Tkachenko, Nikolay, V; Qiao, Lei; Matito, Eduard; Munoz-Castro, Alvaro; Boldyrev, Alexander, I; Sun, Zhong-Ming CHEMICAL COMMUNICATIONS 1359-7345 (2020) DOI / 10.1039/d0cc02525a

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Article Metal Cluster Electrides: A New Type of Molecular Electride with Delocalised Polyattractor Character El Bakouri, Ouissam; Postils, Veronica; Garcia-Borras, Marc; Duran, Miquel; Luis, Josep M.; Calvello, Simone; Soncini, Alessandro; Matito, Eduard; Feixas, Ferran; Sola, Miquel CHEMISTRY-A EUROPEAN JOURNAL 0947-6539 (2018) DOI / 10.1002/chem.201800878 Green accepted, Green published

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Article Electron-Pair Distribution in Chemical Bond Formation Rodriguez-Mayorga, M.; Via-Nadal, M.; Sola, M.; Ugalde, J. M.; Lopez, X.; Matito, E. JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 (2018) DOI / 10.1021/acs.jpca.7b12556 Green accepted

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Article Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded Complexes Zalesny, Robert; Medved, Miroslav; Sitkiewicz, Sebastian P.; Matito, Eduard; Luis, Josep M. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 1549-9618 (2019) DOI / 10.1021/acs.jctc.9b00139

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Article Overcoming the Failure of Correlation for Out-of-Plane Motions in a Simple Aromatic: Rovibrational Quantum Chemical Analysis of c-C3H2 Fortenberry, Ryan C.; Novak, Carlie M.; Layfield, Joshua P.; Matito, Eduard; Lee, Timothy J. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 1549-9618 (2018) DOI / 10.1021/acs.jctc.8b00164

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Article The Coulomb Hole of the Ne Atom Rodriguez-Mayorga, Mauricio; Ramos-Cordoba, Eloy; Lopez, Xabier; Sola, Miquel; Ugalde, Jesus M.; Matito, Eduard CHEMISTRYOPEN 2191-1363 (2019) DOI / 10.1002/open.201800235 Green published, Green submitted, Gold

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Article The electronic structure and stability of germanium tubes Ge30H12 and Ge33H12 Long Van Duong; Matito, Eduard; Sola, Miquel; Behzadi, Hadi; Momeni, Mohammad Jafar; Minh Tho Nguyen PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2018) DOI / 10.1039/c8cp03737j Green accepted

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Article Comprehensive benchmarking of density matrix functional approximations Rodriguez-Mayorga, Mauricio; Ramos-Cordoba, Eloy; Via-Nadal, Mireia; Piris, Mario; Matito, Eduard PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2017) DOI / 10.1039/c7cp03349d Green published