RESEARCH AND PUBLICATIONS

This research proposed a new way to study chemical reactions by analyzing the 3D-hypersurfaces of several information theory descriptors in position and momentum spaces. The analysis reveals how localizability, uniformity, disorder and complexities can describe different aspects of the same reaction.

https://pubs.acs.org/doi/full/10.1021/acs.jpca.3c01957

This research explores how quantum entanglement evolves at several chemical reactions. We characterize a transition-state-like structure called "maximum entangled transition state" (METS) which corresponds to transition state for symmetrical reactions but for unsymmetrical reactions it was a different critical point along the reaction path.

https://doi.org/10.1002/qua.24926

This research studied the Diels-Alder reaction between cyclopentadiene and maleic anhydride (both exo and endo products) under the framework of the information theory. We were able to find subtle differences between endo-adduct and exo-adduct pathways and provide more information about this chemical process but from the information-theory perspective.

https://link.springer.com/article/10.1007/s00894-014-2361-y

This study analyzes the SN2 exchange reaction between CH3Cl and F- by applying statistical complexity measures and information planes. These composite descriptors were able to linkage chemical concepts to the phenomenological description of the reaction. We found that processes like the charge transfer/reorganization, the bond breaking/forming regions along with a charge repulsion processes can be characterized under the framework of information theory through the application of statiscal complexity and complexity planes.

https://www.mdpi.com/1099-4300/15/10/4084

This study analyzes the SN2 exchange reaction between CH3Cl and F- using information-theoretic functionals (Shannon entropy, disequilibrium, and Fisher information) in both position and momentum space. The information-theoretic description of the reaction aligns perfectly with its observed behavior, revealing all concurrent physical processes: charge transfer, bond breaking, electrostatic equalization, bond forming, and electrostatic repulsion.  The study highlights the unique ability of information theory concepts (localization, order, and uniformity) to provide a comprehensive understanding of chemical reactions, uncovering aspects not captured by energy-based approaches.

https://doi.org/10.1002/qua.24510

This book chapter described the application of single and composite information-theoretic measures ( disequilibrium (D), exponential entropy(L), Fisher information (I), power entropy (J), I-D, D-L and I-J planes and Fisher–Shannon (FS) and Lopez–Mancini–Calbet (LMC) shape complexities) are able to characterize the phenomenology of two elementary chemical reactions, the hydrogenic-abstraction reaction and the identity SN2 exchange reaction. Most of the chemical features of interest are only revealed when  localizability (L or J), uniformity (D) and disorder (I) are considered as chemical descriptors.

https://link.springer.com/chapter/10.1007/978-3-642-34070-3_40

This research demonstrated that statistical complexity and information planes can also reveal important aspects of a SN2-model reaction. These information-theory-based descriptors were able to reveal process like bond cleavage energy reservoirs, bond breaking/forming and charge transfer.

https://link.springer.com/article/10.1007/s10910-012-0009-7

We revealed that composite measures like information planes, Fisher-Shannon complexity and LMC complexity can identify chemically relevant regions in two different reactions, one Hydrogen abstraction reaction and a SN2 reaction.

https://doi.org/10.1002/qua.24219

This research demonstrated how information theory uncovers hidden details of a hydrogen abstraction reaction, identifying crucial chemical regions that are missing in conventional energetic profiles. We provided a new way to characterize chemical process in terms of localizability, uniformity and disorder.

https://www.tandfonline.com/doi/abs/10.1080/00268976.2011.607780

This study explores the structural relationships of 27 sulfonamide-like molecules (active bacteriostatic, theoretically designed, and para-aminobenzoic acid) within a 3D chemical space defined by information theory descriptors (Shannon entropy, Fisher information, and disequilibrium).  This approach allows for the classification and characterization of molecules with similar backbones but different substituents, revealing how these changes affect electron density and bacteriostatic activity, so we can say that  subtle changes in molecular structure impact biological function.

https://doi.org/10.1002/cphc.201600790

This study presented a novel analysis of 18 essential amino acids from the bacteriorhodopsin protein. We proposed an alternative classification of amino acids in terms of their delocalization, narrowness/disorder and uniformity of their electron density distribution; we called  "predominant information-theoretic quality scheme" (PIQS) .

https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.201500282

We provided a first attempt to characterize amino acids and codons by describing them in terms of several information-theoretic descriptors.

https://www.intechopen.com/chapters/43857

This letter summarize how we developed an abstract information-theoretic-space that properly classifies different electron systems ranging from neutral and ionized atomic systems and simple to much more complex molecules like amino acids and pharmacological compounds. The main idea behind is that a universal 3D dimensional information-theoretic chemical space might exist in Nature.

https://link.springer.com/article/10.1007/s00214-016-2002-x

This study reveals how quantum entanglement can help us understand chemical processes and it's complementary of the conventional energetic description. We evaluated two molecular models, one for the hydrogenic abstraction reaction and other for some configuration of the water molecule. While energy landscapes reveal stable molecular geometries, entanglement describe the molecule's ability to change and react.

https://pubs.acs.org/doi/abs/10.1021/acs.jctc.5b00390

This study investigates the origin of the ethane rotation barrier by using information theory.  We examined both optimized (adiabatic) and fixed (vertical) geometries at various computational levels.  The results proposed a method for calculating steric effects by using Fisher information.

https://pubs.acs.org/doi/abs/10.1021/jp1095272

This research investigates how quantum entanglement evolves as molecules break apart, revealing connections between entanglement and fundamental chemical processes like charge redistribution and bond breaking

https://iopscience.iop.org/article/10.1088/0953-4075/44/17/175101/meta

This communication article explains the different concepts of entropy and unified them through a more broad definition that lies under the conceptualization from Shannon, the Shannon entropy (Spanish)

https://www.sabermas.umich.mx/archivo/articulos/379-numero-44/707-no-soy-yo-es-la-entropia.html