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Results: 114

Hong Yan, Deshuang Tu, Jordi Poater, Miquel Solà
nido-Cage···π Bond: A Non-covalent Interaction between Boron Clusters and Aromatic Rings and Its Applications
Angew. Chem. Int. Ed.
, 2020, 59, 9018-9025
DOI: 10.1002/anie.201915290
Keywords: Aromaticity, Chemical bonding, Density Functional Theory

Anton J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander A. Voityuk
Cyclo[18]carbon: the smallest all-carbon electron acceptor
Chem. Commun., 2020, 56, 352-355
DOI: 10.1039/c9cc08399e
Keywords: Density Functional Theory, Electron and energy transfer, Electron delocalization, Excited states, Photochemistry

Pascal Vermeeren, Thomas Hansen, Paul Jansen, Marcel Swart, Trevor A. Hamlin, F. Matthias Bickelhaupt
A Unified Framework for Understanding Nucleophilicity and Protophilicity in the SN2/E2 Competition
Chem. Eur. J., 2020, [], ASAP-
DOI: 10.1002/chem.202003831
Keywords: Computational chemistry, Density Functional Theory, Reaction mechanisms

Olga A. Stasyuk, Miquel Solà, Marcel Swart, Célia Fonseca Guerra, Tadeusz Marek Krygowski, Halina Szatylowicz
Effect of alkali metal cations on length and strength of hydrogen bonds in DNA base pairs
ChemPhysChem, 2020, [], ASAP-
DOI: 10.1002/cphc.202000434
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Supramolecular chemistry

Jesús A. Luque-Urrutia, Jayneil M. Kamdar, Douglas B. Grotjahn, Miquel Solà, Albert Poater
Understanding the performance of a bisphosphonate Ru water oxidation catalyst
Dalton Trans., 2020, [], ASAP-
DOI: 10.1039/d0dt02253e
Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Sustainable Catalysis

Sílvia Escayola, Miquel Solà, Albert Poater
Mechanism of the Facile Nitrous Oxide Fixation by Homogeneous Ruthenium Hydride Pincer Catalysts
Inorg. Chem., 2020, 59, 9374-9383
DOI: 10.1021/acs.inorgchem.0c01252
Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Sustainable Catalysis

Filip Vlahovic, Maja Gruden, Stepan Stepanovic, Marcel Swart
Density functional approximations for consistent spin and oxidation states of oxoiron complexes
Int J Quantum Chem, 2020, 120, e26121
DOI: 10.1002/qua.26121
Keywords: Density Functional Theory, High-valent metal complexes

Jun Wang, Bo Durbeej
How accurate are TD-DFT excited-state geometries compared to DFT ground-state geometries?
J Comput Chem, 2020, 41, 1718-1729
DOI: 10.1002/jcc.26213
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Excited state, Photochemistry

Olesya Semivrazhskaya, Safwan Aroua, Maxim Yulikov, Adrian Romero-Rivera, Steven Stevenson, Marc Garcia-Borràs, Sílvia Osuna, Yoko Yamakoshi
Regioselective Synthesis and Characterization of Tris- and Tetra-Prato Adducts of M3 N@C80 (M = Y, Gd)
J. Am. Chem. Soc., 2020, 142, 12954-12965
DOI: 10.1021/jacs.9b13768
Keywords: Computational chemistry, Density Functional Theory, Endohedral fullerenes

Saikat Banerjee, Apparao Draksharapu, Patrick Crossland, Ruixi Fan, Yisong Guo, Marcel Swart, Lawrence Que
Sc3+-promoted O–O bond cleavage of a (μ-1,2-peroxo)diiron(III) species formed from an iron(II) precursor and O2 to generate a complex with an FeIV2(μ-O)2 core
J. Am. Chem. Soc., 2020, 142, 4285-4297
DOI: 10.1021/jacs.9b12081
Keywords: Catalysis, Density Functional Theory, High-valent metal complexes, Reaction mechanisms, Spectroscopy

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