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Results: 1422

Robert Zaleśny, Miroslav Medved’, Sebastian P. Sitkiewicz, Eduard Matito, Josep M. Luis
Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded Complexes
J. Chem. Theory Comput., 2019, 15, 3570-3579
DOI: 10.1021/acs.jctc.9b00139
Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy

Hui-Min He, Josep M. Luis, Wei-Hong Chen, Dan Yu, Ying Li, Di Wu, Wei-Ming Sun, Zhi-Ru Li
Nonlinear optical response of endohedral all-metal electride cages 2e Mg2+ (M@E12 )2- Ca2+ (M = Ni, Pd, and Pt; E = Ge, Sn, and Pb)
J. Mater. Chem. C, 2019, 7, 645-653
DOI: 10.1039/c8tc05647a
Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy

Alexis Lator, Quentin Gaignard Gaillard, Delphine S. Mérel, Jean-François Lohier, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud
Room-Temperature Chemoselective Reductive Alkylation of Amines Catalyzed by a Well-Defined Iron(II) Complex Using Hydrogen
J. Org. Chem., 2019, 84, 6813-6829
DOI: 10.1021/acs.joc.9b00581
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Albert Artigas, Israel Fernández, Miquel Solà
Regioselectivity in Diels–Alder Cycloadditions of#6094 C68 Fullerene with a Triplet Ground State
J. Org. Chem., 2019, 84, 9017-9024
DOI: 10.1021/acs.joc.9b00921
Keywords: Aromaticity, Cycloaddition, Density Functional Theory, Fullerenes, Reaction mechanisms

Christopher Grieco, Alex T. Hanes, Lluís Blancafort, Bern Kohler
Effects of Intra- and Intermolecular Hydrogen Bonding on O–H Bond Photodissociation Pathways of a Catechol Derivative
J. Phys. Chem. A, 2019, 123, 5356-5366
DOI: 10.1021/acs.jpca.9b04573
Keywords: Computational chemistry, Excited states, Photochemistry, Spectroscopy

Anton J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander A. Voityuk
Photoinduced Charge Shift in Li+ -Doped Giant Nested Fullerenes
J. Phys. Chem. C, 2019, 123, 16525-16532
DOI: 10.1021/acs.jpcc.9b02354
Keywords: Density Functional Theory, Electron and energy transfer, Excited states, Fullerenes, Photochemistry

Mireia Via-Nadal, Mauricio Rodríguez-Mayorga, Eloy Ramos-Cordoba, Eduard Matito
Singling Out Dynamic and Nondynamic Correlation
J. Phys. Chem. Lett., 2019, [], 4032-4037
DOI: 10.1021/acs.jpclett.9b01376
Keywords: Ab initio theory, Electron delocalization, Method development

Edison Castro, Albert Artigas, Anna Pla-Quintana, Anna Roglans, Fang Liu, Frank Perez, Agustí Lledó, X.-Y. Zhu, Luis Echegoyen
Enhanced Open-Circuit Voltage in Perovskite Solar Cells with Open-Cage [60]Fullerene Derivatives as Electron-Transporting Materials
Materials, 2019, 12, 1314-
DOI: 10.3390/ma12081314
Keywords: Catalysis, Cycloaddition, Fullerenes

Kristína Urbanová, Inmaculada Ramírez-Macías, Rubén Martín-Escolano, María Rosales, Olaf Cussó, Joan Serrano, Anna Company, Manuel Sánchez-Moreno, Miquel Costas, Xavi Ribas, Clotilde Marín
Effective Tetradentate Compound Complexes against Leishmania spp. that Act on Critical Enzymatic Pathways of These Parasites
Molecules, 2019, 24, 134-
DOI: 10.3390/molecules24010134
Keywords: Catalysis, High-valent metal complexes, Metalloproteins, Oxidation

Carles Fuertes, Jesse Murillo, MarcoE. Soto, Roser Morales-Martínez, Antonio Rodriguez-Fortea, JosepM. Poblet, Luis Echegoyen, Xavi Ribas
Highly selective encapsulation and purification of U-based C78 -EMFs within a supramolecular nanocapsule
Nanoscale, 2019, [], ASAP-
DOI: 10.1039/C9NR07660C
Keywords: Confined space, Endohedral fullerenes, Fullerenes, Nanocages, Supramolecular chemistry

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