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Results: 85

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

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

Ramon Carbó-Dorca
Boolean Hypercubes as time representation holders
J Math Chem, 2018, 56, 1349-1352
DOI: 10.1007/s10910-018-0865-x
Keywords: Molecular similarity

Ramon Carbó-Dorca
DNA, unnatural base pairs and hypercubes
J Math Chem, 2018, 56, 1353-1356
DOI: 10.1007/s10910-018-0866-9
Keywords: Molecular similarity

Ramon Carbó-Dorca
Atomic thermal voltage population distributions
J Math Chem, 2018, 56, 1357-1359
DOI: 10.1007/s10910-018-0869-6
Keywords: Molecular similarity

Ramon Carbó-Dorca
Thermal scaling of electronic energy expressions
J Math Chem, 2018, 56, 979-981
DOI: 10.1007/s10910-018-0864-y
Keywords: Molecular similarity

Ramon Carbó-Dorca
Statistical-like signature of molecular basis sets
J Mol Model, 2018, 24, 256
DOI: 10.1007/s00894-018-3794-5
Keywords: Molecular similarity

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