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Results: 1524

Anton J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander A. Voityuk
Electron Transfer in Li⁺ -Doped Zn-Porphyrin–[10]CPP⊃Fullerene Junction. Charge-Separated Bands with Opposite Response to Polar Environment
J. Phys. Chem. B, 2020, 124, 9095-9102
DOI: 10.1021/acs.jpcb.0c05204
OpenAccess: –
Keywords: Electron and energy transfer, Excited states, Fullerenes, Photovoltaic materials, Photochemistry

Maria A. Trachsel, Susan Blaser, Simon Lobsiger, Luca Siffert, Hans-Martin Frey, Lluís Blancafort, Samuel Leutwyler
Locating Cytosine Conical Intersections by Laser Experiments andAb Initio Calculations
J. Phys. Chem. Lett., 2020, 11, 3203-3210
DOI: 10.1021/acs.jpclett.0c00779
OpenAccess: –
Keywords: Computational chemistry, Excited states, Photochemistry, Spectroscopy

Borys Ośmiałowski, Elizaveta F. Petrusevich, Magda A. Antoniak, Izabela Grela, Mohammed A. Bin Jassar, Marcin Nyk, Josep M. Luis, Beata Jędrzejewska, Robert Zaleśny, Denis Jacquemin
Controlling Two-Photon Action Cross Section by Changing a Single Heteroatom Position in Fluorescent Dyes
J. Phys. Chem. Lett., 2020, 11, 5920-5925
DOI: 10.1021/acs.jpclett.0c01438
OpenAccess: –
Keywords: Computational chemistry, Excited states, Nonlinear optical properties, Spectroscopy

Albert Poater
Michael Acceptors Tuned by the Pivotal Aromaticity of Histidine to Block COVID-19 Activity
J. Phys. Chem. Lett., 2020, 11, 6262-6265
DOI: 10.1021/acs.jpclett.0c01828
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms

Ahad Hanifpour, Naeimeh Bahri-Laleh, Mehdi Nekoomanesh-Haghighi, Albert Poater
Group IV diamine bis(phenolate) catalysts for 1-decene oligomerization
Mol. Catal., 2020, 493, 111047
DOI: 10.1016/j.mcat.2020.111047
OpenAccess: –
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

Martí Gimferrer, Gerard Comas-Vilà, Pedro Salvador
Can We Safely Obtain Formal Oxidation States from Centroids of Localized Orbitals?
Molecules, 2020, 25, 234-
DOI: 10.3390/molecules25010234
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Method development, Real-space analysis

Xavi Ribas, Raül Xifra, Xavier Fontrodona
Bis-Phenoxo-CuII2 Complexes: Formal Aromatic Hydroxylation via Aryl-CuIII Intermediate Species
Molecules, 2020, 25, 4595-
DOI: 10.3390/molecules25204595
OpenAccess: Link
Keywords: Catalysis, Cross-coupling reactions, High-valent metal complexes, Organometallics, Sustainable Catalysis

Mantas Liutkus, Alicia López-Andarias, SaraH. Mejías, Javier López-Andarias, David Gil-Carton, Ferran Feixas, Sílvia Osuna, Wakana Matsuda, Tsuneaki Sakurai, Shu Seki, Carmen Atienza, Nazario Martín, Aitziber L. Cortajarena
Protein-directed crystalline 2D fullerene assemblies
Nanoscale, 2020, 12, 3614-3622
DOI: 10.1039/C9NR07083D
OpenAccess: –
Keywords: Computational chemistry, Enzyme design, Fullerenes, Supramolecular chemistry

Marco Bortoli, Matteo Bruschi, Marcel Swart, Laura Orian
Sequential oxidations of phenylchalcogenides by H2O2: insights in the redox behavior of selenium from a DFT analysis
New J. Chem., 2020, 44, 6724-6731
DOI: 10.1039/C9NJ06449D
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Oxidation

Valentin Müller, Debasish Ghorai, Lorena Capdevila, Antonis M. Messinis, Xavi Ribas, Lutz Ackermann
C–F Activation for C(sp² )–C(sp³ ) Cross-Coupling by a Secondary Phosphine Oxide (SPO)-Nickel Complex
Org. Lett., 2020, 22, 7034-7040
DOI: 10.1021/acs.orglett.0c02609
OpenAccess: –
Keywords: Catalysis, Reaction mechanisms, Sustainable Catalysis