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Results: 1524

Laia Vicens, Miquel Costas
Biologically inspired oxidation catalysis using metallopeptides
Dalton Trans., 2018, 47, 1755-1763
DOI: 10.1039/C7DT03657D
OpenAccess: –
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 Ni^III–oxyl oxidant in the reaction of a Ni^{II complex with peracid}
Dalton Trans., 2018, 246-250, 47
DOI: 10.1039/C7DT03316H
OpenAccess: –
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
OpenAccess: –
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
OpenAccess: –
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
OpenAccess: –
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
OpenAccess: –
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
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization

Cédric Colomban, Vlad Martin-Diaconescu, Teodor Parella, Sébastien Goeb, Cristina García-Simón, Julio Lloret-Fillol, Miquel Costas, Xavi Ribas
Design of Zn-, Cu-, and Fe-Coordination Complexes Confined in a Self-Assembled Nanocage
Inorg. Chem., 2018, 57, 3529–3539
DOI: 10.1021/acs.inorgchem.7b02852
OpenAccess: –
Keywords: Supramolecular chemistry

Jordi Poater, Martí Gimferrer, Albert Poater
Covalent and Ionic Capacity of MOFs To Sorb Small Gas Molecules
Inorg. Chem., 2018, 57, 6981-6990
DOI: 10.1021/acs.inorgchem.8b00670
OpenAccess: –
Keywords: Confined space, Density Functional Theory, Predictive Chemistry, Supramolecular chemistry, Nanocages

Vijay Kumar, Mohit Chawla, Luigi Cavallo, AbdulBasit Wani, Anu Manhas, Sukhmanpreet Kaur, Albert Poater, Hemlata Chadar, Niraj Upadhyay
Complexation of trichlorosalicylic acid with alkaline and first row transition metals as a switch for their antibacterial activity
Inorg. Chim. Acta, 2018, 469, 379-386
DOI: 10.1016/j.ica.2017.08.064
OpenAccess: –
Keywords: Molecular similarity, Predictive Chemistry