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2019

Role of the structure of Boolean hypercubes when used as vectors in natural (Boolean) vector semispaces

Authors: Ramon Carbó-Dorca

Journal of Mathematical Chemistry, 2019, 57, 3, 697-700

DOI: 10.1007/s10910-018-00997-9

Keywords: Molecular similarity

Transformation of boolean hypercube vertices into unit interval elements: QSPR workout consequences

Authors: Ramon Carbó-Dorca

Journal of Mathematical Chemistry, 2019, 57, 3, 694-696

DOI: 10.1007/s10910-018-00990-2

Keywords: Molecular similarity

Divagations about the periodic table: Boolean hypercube and quantum similarity connections

Authors: Ramon Carbó‐Dorca, Tanmoy Chakraborty

Journal of Computational Chemistry, 2019, 40, 30, 2653-2663

DOI: 10.1002/jcc.26044

Keywords: Molecular similarity

Hypercubes defined on n-ary sets, the Erdös–Faber–Lovász conjecture on graph coloring, and the description spaces of polypeptides and RNA

Authors: Ramon Carbó-Dorca, Tanmoy Chakraborty

Journal of Mathematical Chemistry, 2019, 57, 10, 2182-2194

DOI: 10.1007/s10910-019-01065-6

Keywords: Molecular similarity

2018

Statistical-like signature of molecular basis sets

Authors: Ramon Carbó-Dorca

Journal of Molecular Modeling, 2018, 24, 9

DOI: 10.1007/s00894-018-3794-5

Keywords: Molecular similarity

Toward a universal quantum QSPR operator

Authors: Ramon Carbó‐Dorca

International Journal of Quantum Chemistry, 2018, 118, 15

DOI: 10.1002/qua.25602

Keywords: Molecular similarity

Modeling Properties with Artificial Neural Networks and Multilinear Least-Squares Regression: Advantages and Drawbacks of the Two Methods

Authors: Jesus Vicente De Julián-Ortiz, Lionello Pogliani, Emili Besalú

Applied Sciences, 2018, 8, 7, 1094

DOI: 10.3390/app8071094

Keywords: Computational chemistry, Molecular similarity, Predictive Chemistry

Carbo‐biphenyls and Carbo‐terphenyls: Oligo(phenylene ethynylene) Ring Carbo‐mers

Authors: Chongwei Zhu, Albert Poater, Carine Duhayon, Brice Kauffmann, Alix Saquet, Valérie Maraval, Remi Chauvin

Angewandte Chemie International Edition, 2018, 57, 20, 5640-5644

DOI: 10.1002/anie.201713411

Keywords: Aromaticity, Computational chemistry, Density Functional Theory, Molecular similarity, Supramolecular chemistry

Atomic thermal voltage population distributions

Authors: Ramon Carbó-Dorca

Journal of Mathematical Chemistry, 2018, 56, 5, 1357-1359

DOI: 10.1007/s10910-018-0869-6

Keywords: Molecular similarity

DNA, unnatural base pairs and hypercubes

Authors: Ramon Carbó-Dorca

Journal of Mathematical Chemistry, 2018, 56, 5, 1353-1356

DOI: 10.1007/s10910-018-0866-9

Keywords: Molecular similarity

Boolean Hypercubes as time representation holders

Authors: Ramon Carbó-Dorca

Journal of Mathematical Chemistry, 2018, 56, 5, 1349-1352

DOI: 10.1007/s10910-018-0865-x

Keywords: Molecular similarity

Thermal scaling of electronic energy expressions

Authors: Ramon Carbó-Dorca

Journal of Mathematical Chemistry, 2018, 56, 4, 979-981

DOI: 10.1007/s10910-018-0864-y

Keywords: Molecular similarity

Index of Ideality of Correlation: new possibilities to validate QSAR: a case study

Authors: Andrey A. Toropov, Ramon Carbó-Dorca, Alla P. Toropova

Structural Chemistry, 2018, 29, 1, 33-38

DOI: 10.1007/s11224-017-0997-9

Keywords: Molecular similarity

Complexation of trichlorosalicylic acid with alkaline and first row transition metals as a switch for their antibacterial activity

Authors: Vijay Kumar, Mohit Chawla, Luigi Cavallo, Abdul Basit Wani, Anu Manhas, Sukhmanpreet Kaur, Albert Poater, Hemlata Chadar, Niraj Upadhyay

Inorganica Chimica Acta, 2018, 469, 379-386

DOI: 10.1016/j.ica.2017.08.064

Keywords: Molecular similarity, Predictive Chemistry

Theoretical characterization of sulfur-to-selenium substitution in an emissive RNA alphabet: impact on H-bonding potential and photophysical properties

Authors: Mohit Chawla, Albert Poater, Pau Besalú-Sala, Kanav Kalra, Romina Oliva, Luigi Cavallo

Physical Chemistry Chemical Physics, 2018, 20, 11, 7676-7685

DOI: 10.1039/c7cp07656h

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Molecular similarity

2015

Coulomb repulsion, point-like nuclear charges, Dirac paradox, soft nuclear charge density and hypermultiplet nuclear repulsion

Authors: Ramon Carbó-Dorca

Journal of Mathematical Chemistry, 2015, 53, 2, 590-603

DOI: 10.1007/s10910-014-0436-8

Keywords: Molecular similarity

Quantum polyhedra, definitions, statistics and the construction of a collective quantum similarity index

Authors: Ramon Carbó-Dorca

Journal of Mathematical Chemistry, 2015, 53, 1, 171-182

DOI: 10.1007/s10910-014-0419-9

Keywords: Molecular similarity

2013

Function extended spaces

Authors: Ramon Carbó-Dorca, Emili Besalú

Journal of Mathematical Chemistry, 2013, 51, 2, 660-671

DOI: 10.1007/s10910-012-0110-y

Keywords: Molecular similarity

EMP as a similarity measure: a geometric point of view

Authors: Ramon Carbó-Dorca, Emili Besalú

Journal of Mathematical Chemistry, 2013, 51, 1, 382-389

DOI: 10.1007/s10910-012-0089-4

Keywords: Molecular similarity

2012

Centroid origin shift of quantum object sets and molecular point clouds description and element comparisons

Authors: Ramon Carbó-Dorca, Emili Besalú

Journal of Mathematical Chemistry, 2012, 50, 5, 1161-1178

DOI: 10.1007/s10910-011-9960-y

Keywords: Molecular similarity

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