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Results: 1751

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

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
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
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
Keywords: Molecular similarity, Predictive Chemistry

Carla Magallón, Joan Serrano-Plana, Steven Roldán-Gómez, Xavi Ribas, Miquel Costas, Anna Company
Preparation of a coordinatively saturated μ-η2:η2-peroxodicopper(II) compound
Inorg. Chim. Acta., 2018, 481, 166-170
DOI: 10.1016/j.ica.2017.08.061

Ramon Carbó-Dorca
Toward a universal quantum QSPR operator
Int J Quantum Chem, 2018, 118, e25602-
DOI: 10.1002/qua.25602
Keywords: Molecular similarity

Verònica Postils, Maud Saint-André, Amy Timmins, Xiao-Xi Li, Yong Wang, Josep M. Luis, Miquel Solà, Sam de Visser
Quantum Mechanics/Molecular Mechanics Studies on the Relative Reactivities of Compound I and II in Cytochrome P450 Enzymes
Int. J. Mol. Sci., 2018, 19, 1974-
DOI: 10.3390/ijms19071974
Keywords: Computational chemistry, Density Functional Theory, Enzyme design, Organometallics, Sustainable Catalysis