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Oriol Planas, Steven Roldan, Vlad Martin-Diaconescu, Josep M. Luis, Anna Company, Xavi Ribas
Mechanistic Insights into the SN 2-type Reactivity of Aryl-Co(III) Masked-Carbenes for C-C Bond Forming Transformations
Chem. Sci., 2018, 9, 5736-5746
DOI: 10.1039/C8SC00851E
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Reaction mechanisms, Spectroscopy

Guangchen Li, Peng Lei, Michal Szostak, Èric Casals-Cruañas, Albert Poater, Luigi Cavallo, Steven P. Nolan
Mechanistic Study of Suzuki-Miyaura Cross-Coupling Reactions of Amides Mediated by [Pd(NHC)(allyl)Cl] Precatalysts
ChemCatChem, 2018, 10, 3096-3106
DOI: 10.1002/cctc.201800511
Keywords: Computational chemistry, Cross-coupling reactions, Density Functional Theory, Organometallics, Reaction mechanisms

Trevor A. Hamlin, Marcel Swart, F. Matthias Bickelhaupt
Nucleophilic Substitution (SN2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent
ChemPhysChem, 2018, 19, 1315
DOI: 10.1002/cphc.201701363
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

Laia Vicens, Miquel Costas
Biologically inspired oxidation catalysis using metallopeptides
Dalton Trans., 2018, 47, 1755-1763
DOI: 10.1039/C7DT03657D
Keywords: Catalysis, High-valent metal complexes, Oxidation, Supramolecular chemistry, Sustainable Catalysis

Paolo Pirovano, Abigail R. Berry, Marcel Swart, Aidan R. McDonald
Indirect evidence for a NiIII–oxyl oxidant in the reaction of a NiII complex with peracid
Dalton Trans., 2018, 246-250, 47
DOI: 10.1039/C7DT03316H
Keywords: Catalysis, High-valent metal complexes, Reaction mechanisms, Computational chemistry, Homogeneous catalysis

Yulia P. Bogza, Alexey A. Rastrepin, Victoria V. Nider, Tatyana Yu Zheleznova, Anton J. Stasyuk, Aleksandra Kurowska, Katarzyna Laba, Evgeny B. Ulyankin, Wojciech Domagala, Alexander S. Fisyuk
Synthesis and optical properties of 2-functionally substituted 4,5-dihydrothieno[3,2-c]quinolines
Dyes and Pigments, 2018, 159, 419-428
DOI: 10.1016/j.dyepig.2018.06.031
Keywords: Catalysis, Density Functional Theory

Ramon Carbó-Dorca
Preparation of Translated, Scaled, and Rotated ATS Drugs 3D Molecular Structure for the Validation of 3D Moment Invariants-based Molecular Descriptors
EasyChair, 2018, [], []
DOI: 10.29007/lm11
Keywords: Molecular similarity

Adrian Romero-Rivera, Javier Iglesias-Fernández, Sílvia Osuna
Exploring the Conversion of ad -Sialic Acid Aldolase into al -KDO Aldolase
Eur. J. Org. Chem., 2018, 2018, 2603-2608
DOI: 10.1002/ejoc.201800103
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

Ion Mitxelena, Mauricio Rodriguez-Mayorga, Mario Piris
Phase dilemma in natural orbital functional theory from the N-representability perspective
Eur. Phys. J. B, 2018, 91, 91-109
DOI: 10.1140/epjb/e2018-90078-8
Keywords: Ab initio theory, Computational chemistry, Electron delocalization, Method development

Jordi Poater, Miquel Duran, Miquel Solà
Aromaticity Determines the Relative Stability of Kinked vs. Straight Topologies in Polycyclic Aromatic Hydrocarbons
Front. Chem., 2018, 6, 561
DOI: 10.3389/fchem.2018.00561
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization

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