BUAP Polymers

Polymer Research Group

Doctores

Judith Percino Zacarías

Víctor M. Chapela Castañares

Polymer Research Group

The Polymer group was founded by Judith Percino Z. PhD. and Victor Manuel Chapela Castañares PhD. in 1993.

The Polymers group’s research addresses fundamental problems in physical chemistry of materials, as is the property-structure relationship. Research is conducted on experimental and theoretical calculations of unconventional materials with low and high molecular weight in order to relate to their physical-chemical properties, to obtain feedback on the design of new compounds and bring them level synthesis and so improve the physical-chemical properties. Among those properties studied are phenomena such as photochromism, fluorescence, the polyelectrolyte effect, and conductivity.

Current issues related to changes in the molecular structure of materials, and key answering questions about everyday phenomena which are not entirely understood, are addressed. For example, ¿why is it that some materials exhibit fluorescence only as liquids?, ¿why not in solid state?, or why only in solid state? Or more so, ¿what makes materials have higher quantum efficiency? The synthesis of low molecular weight compounds functionalized to achieve polymers is carried out, which can be useful as electro-optical sensors, among other applications.

Prof. Judith Percino Zacarías

PhD in the Polymers Department of the Institute of Chemistry of Kazakhstan, Alma-Ata, of the former U.S.S.R.

1992- Benemérita Universidad Autónoma de Puebla, Head of Research in Mexico

Member of the Editorial Board in Journal Molecular Structure

https://www.sciencedirect.com/journal/journal-of-molecular-structure/about/editorial-board

(222) 2 29 55 00 ext. 7285, 7299.

Email: judith.percino@correo.buap.mx

Researchgate: https://www.researchgate.net/profile/Judith_Percino

ORCID: https://orcid.org/0000-0003-1610-7155

Research Interest

Relevant Topics

Research is mainly carried out on the synthesis of novel monomers and polymerization processes, thus condensation, via free radicals and currently CRP, which are important for controlled processes.

The group probe the states of aggregation of colloidal particles in the presence of polyelectrolytes and multivalent ions. It is accompanied by experimental tools such as dilatometry, IR, NMR, Mass, including light scattering.

It synthesizes novel compounds (including polymers) with predetermined chemical structures, especially type o-, p- arsanilic, styrilpyridines, Schiff bases, phenylvynilidene, in order to study the optoelectronic properties (e.g. fluorescence quantum yield) for applications in OLEDs, biosensors, etc.

The conjugates are from the point of view of experimental-computational calculations, for which students must obtain experimental results and correlate with the results of theoretical calculations systems. This synergy allows us to elucidate structure-property trends leading to prediction of the physicochemical behavior of newly conjugated systems and thereby, prediction of the most appropriate tech - application.

Our research group is also interested in acrylonitriles derivatives, analyzing their physicochemical properties and supramolecular architectures using X-ray diffraction and the DFT method. In brief, Hirshfeld surfaces and 2D finger print plots are constructed to identify the differences in-between intermolecular interactions and contacts from different crystal structures. The lattice energies of the crystal structures are calculated using the PIXEL method and the energetics of various intermolecular interactions, present in different molecular pair, are quantified.

Current Member

Margarita Cerón Rivera

PhD in Chemical Sciences, Inorganic Chemistry. Benemérita Universidad Autónoma de Puebla, 2007, BUAP.

Margarita Cerón Rivera completed her PhD at BUAP. Her work focused on the synthesis and applications of transition metal complexes used ligands with fluoride composition. Margarita joined at Polymer Group in 2008 and she focuses on the development of functionalized organic compound synthesis, crystallization and NMR spectroscopy.

Enrique Pérez Gutiérrez

PhD in Chemical Sciences, Benemérita Universidad Autónoma de Puebla, México, 2011

Postdoctoral fellowship, Group of Optical Properties of Materials, CIO, Mexico 2011-2015.

Enrique Pérez joined at group in 2016 through a CONACYT program (Young Researchers of the National Council for Science and Technology - CONACYT). He is interested in organic electronic devices. He works on the design, fabrication and characterization of Organic Light Emitting Diodes and Organic and Hybrid Solar Cells. His interest also lies in understanding the phenomena related to the efficiency and stability of the devices.

Martha Sosa Rivadeneyra

PhD in Chemical Sciences, Organic Chemistry. Benemérita Universidad Autónoma de Puebla

Paulina Viridiana Ceballos Coca

Paulina studied chemistry at BUAP in 2015.

She joined at group in 2016; she is a technician in the characterization of materials.

Postdoctoral Fellows

Perumal Venkatesan

PhD in Chemistry, Bharathidasan University, TN, India, 2015

PhD Venkatesan Perumal is originally from India and has been on a postdoctoral fellowship through research internationalization VIEP-BUAP program since 2024 with the project “Thermally-Activated Delayed Fluorescence (TADF) and Organic Light-Emitting Diodes (OLEDS): Theoretical Molecular Design and Experimental Verification”. He is a high achieving and ambitious researcher whose interest is the applications of computational calculation for supramolecular studies of solid-state organic compounds.

Miriam Fátima Beristain Manterola

PhD in Chemistry Miriam Fátima Beristain Manterola, Academic Postdoctoral Stay with the project “Design, Synthesis, Characterization and Study of Optoelectronic Properties of Polymeric Materials”. Stay since 2022

Manuel Jesús Heredia Ríos

PhD in Mechatronics, Academic Postdoctoral Stay with the project “Manufacturing of large-area third-generation solar cells”. Stay since 2024.

Research Students

Mariana Díaz Plauchud

Mariana is student the Master’s program in Advanced Materials Technologies at BUAP. She joined the group in 2023.

Maham Naeeem

Maham is originally from Pakistan and is student the Master’s program in Advanced Materials Technologies at BUAP. She joined the group in 2024.

Paulo Isaac Carmona Ramos

Paulo is a Biomedicine student at BUAP, Puebla, Mexico. He is working on her Bachelor’s dissertation. He joined the group in 2024.

Gabriel Placencia Torreblanca

Gabriel is a Biomedicine student at BUAP, Puebla, Mexico. He joined the group in 2024.

Teaching

Maestría en Ciencias Químicas

http://www.viep.buap.mx/posgrado/posgrados-informacion.php?id_prog=00079

Maestría en Tecnologías en Materiales Avanzados

http://www.viep.buap.mx/posgrado/posgrados-informacion.php?id_prog=00109

Doctorado en Ciencias Químicas

http://www.viep.buap.mx/posgrado/posgrados-informacion.php?id_prog=00033

Publications

2025

Exploration of charge-assisted hydrogen bonds and weak intermolecular interaction networks in 1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium hydrogen (2-methacrylamidophenyl)arsonate: Insights from crystallographic, PIXEL energy, and QTAIM analyses.

Perumal Venkatesan, A. Anandan, S. Pasupathi, Margarita Cerón, Enrique Pérez-Gutiérrez, Paulina Ceballos, Miriam F. Beristain , María Eugenia Patiño, Subbiah Thamotharan, M. Judith Percino, Computational and Theoretical Chemistry, 1252, 2025, 115399, https://doi.org/10.1016/j.comptc.2025.115399

Weak noncovalent interactions of 2,4-disubstituted pyrimidine-5-carbonitriles: Insights from quantum chemical calculations, molecular docking, and molecular dynamics simulations.

Lamya H. Al-Wahaibi, Thirumani Logalakshmi, Olivier Blacque, Hanan M. Hassan, M. Judith Percino, Ali A. El-Emam , Subbiah Thamotharan b Journal of Molecular Structure, Volume 1348, Part 2, 2025, 143504, https://doi.org/10.1016/j.molstruc.2025.143504

Impact of chlorine substitution on supramolecular architecture and non-covalent interactions in Ethyl 2-amino-6-chloro-4-aryl-7-hydroxy-4H-benzo[4,5-e]pyran-3-carboxylate Isomers: a combined experimental, crystallographic, theoretical, and antioxidant study.

Paul Daniel Jebaraj, Michael Purushothaman, Karuppiah Loganathan, M. Judith Percino, Vijay Thiruvenkatam & Perumal Venkatesan, Structural Chemistry, 2025, https://doi.org/10.1007/s11224-025-02557-9

Synthesis and crystal structure of catena-poly[[bis(nitrato-κO,O′)strontium(II)]-di-μ-l-histidine-κO,O′:O;κO:O′].

Sathish Marimuthu, Thangavelu Balakrishnan, M. Judith Percino and Perumal Venkatesan, Acta Crystallographica Section E: Crystallographic Communications, 2025, 81(Pt 7):591-594, 10.1107/S2056989025004694

Experimental and computational investigations of two N′-(adamantan-2-ylidene)-substituted benzohydrazide derivatives: crystal structures, antiproliferative activity, molecular docking, and molecular dynamic simulations.

Lamya H. Al-Wahaibi, Annesha Chakraborty, Eman T. Warda, Olivier Blacque, Hanan M. Hassan, M. Judith Percino, Ali A. El-Emam & Subbiah Thamotharan, Structural Chemistry, 2025, 1-18.

Optoelectronic and NLO potential of styryl-functionalized nitroisoxazoles for OLED technologies.

Karen Acosta-Quiroga, Efraín Polo-Cuadrado, M. Judith Percino, Edgard Blanco-Acuña, David Villaman, Enrique Pérez-Gutiérrez, María Eugenia Patiño, Joel B. Alderete, Ricelia Gonzalez, Jorge Saavedra-Olavarría, Edwin G. Pérez, Claudio Olea-Azar, Mauricio Moncada-Basualto and Cristian Rojas-Peña, J. Mater. Chem. C, 2025,13, 9083-9098.

Physicochemical Properties of (Z)-3-(4-((Hydroxymethyl)(methyl)amino) phenyl)-2-(4-halophenyl) Acrylonitriles: A Comprehensive Experimental and Theoretical Study.

Venkatesan Perumal, Enrique Pérez-Gutiérrez, Margarita Cerón, Miriam F. Beristain, Paulina Ceballos, Thamotharan Subbiah, M. Judith Percino, Journal of Molecular Structure, 1336, 2025, 142043.

Integrated experimental and computational investigations of crystal structure, and photophysical properties of 2,7-dibromo-9-(4-halobenzylidene)-9H-fluorene frameworks.

Miriam F. Beristain, Enrique Pérez-Gutiérrez, Margarita Cerón, Perumal Venkatesan, Subbiah Thamotharan, M. Judith Percino, Journal of Molecular Structure, 2025, 1337 (26):142171

Evaluation of weak noncovalent interactions in three regioisomeric benzylideneaniline derivatives: An integrated crystallographic and theoretical approach.

A. Subashini, P. Venkatesan, G.Thulasi Prasanna, R. Kumaravel, M. Judith Percino, Helen Stoeckli-Evans, K. Ramamurt, Computational and Theoretical Chemistry, 2025, 1244, 115064.

2024

Interplay of weak noncovalent interactions in (E)-4-chloro-N’-(thiophen-2-ylmethylene)benzohydrazide: Insights from Hirshfeld surface, PIXEL energy and QTAIM analyses.

Lamya H. Al-Wahaibi, Seetha Rama Sastry Gudimetla, Olivier Blacque, Ali A. El-Emam, M. Judith Percino, Subbiah Thamotharan, Journal of Molecular Structure, 1315 (2024) 138822. May 2024, doi: https://doi.org/10.1016/j.molstruc.2024.138822

Exploring the effect of substituents on the supramolecular assemblies built by non-covalent interactions in three closely related 1,3,4-oxadiazole-2 (3H)-thione derivatives: An evaluation of antimicrobial and anti-proliferative activities.

Lamya H. Al-Wahaibi, Vignesh Krishnan, Hanan M. Hassan, Mohammed S.M. Abdelbaky, Santiago Garcia-Granda, Ali A. El-Emam, M. Judith Percino, Subbiah Thamotharan, , Journal of Molecular Structure 1302 (2024) 137501, January 2024, doi: https://doi.org/10.1016/j.molstruc.2024.137501

Molecular crystals of 2-methyl-1H-benzo[d]imidazole and pyridine-2,6-dimethanol with chloranilic, trimesic and gallic acid.

Martha V. Sosa-Rivadeneyra, Jose Carlos Palacios Rodríguez, Yolanda Torres, Sylvain Bernes, M. Judith Percino, Herbert Hopfl, Journal of Molecular Structure 1308 (2024) 138118, March 2024, doi: https://doi.org/10.1016/j.molstruc.2024.138118

Evaluation of charge-assisted hydrogen bonds and weak intermolecular interaction in trimethoprim 2-aminobenzoate: A combined crystallographic and theoretical approach.

Anandan, S. Pasupathi, R. Saranya, Vijay Thiruvenkatam, M. Judith Percino, Subbiah Thamotharan, Perumal Venkatesan, January 2024, doi:10.2139/ssrn.4832808

2023

Editorial: Experimental and theoretical investigation of non-covalent interactions in potential bioactive compounds.

Subbiah Thamotharan, M. Judith Percino and Diego Mauricio Gil, Front. Chem., 2023, 11:1326955, November 2023, doi: 10.3389/fchem.2023.1326955

Color properties and non-covalent interactions in hydrated (Z)-4-(1-cyano-2-(2,4,5-trimethoxyphenyl)-vinyl)pyridin-1-ium chloride salt: Insights from experimental and theoretical studies.

Enrique Pérez-Gutiérrez, Atazaz Ahsin, Youness El Bakri, Perumal Venkatesan, S. Thamotharan, M. Judith Percino, Heliyon 9 (2023) e21040, October 2023, doi:10.1016/j.heliyon.2023.e21040

Synthesis, crystal structure, Hirshfeld surface analysis, and DFT studies of 2‑bromo‑4,6‑bis(dibromoacetyl)resorcinol.

K. Loganathan, A. Anandan, M. Purushothaman, P. Daniel Jebaraj, K. Thanigaimani, M. Judith Percino, Perumal Venkatesan, Structural Chemistry, 2023, 35, 627-640, August 2023, doi: https://doi.org/10.1007/s11224-023-02221-0

Extremely Broad Electroluminescence from a Two-Dimensional Hybrid Perovskite Light-Emitting Diode.

Paulina Carmona-Monroy, Wilson Bernal, Enrique Pérez-Gutiérrez, M. Judith Percino and Diego Solis-Ibarra, ACS Appl. Electron. Mater. 2023, 5, 5412−5416, September 2023, doi: https://doi.org/10.1021/acsaelm.3c00884

Weak Noncovalent Interactions in Two Positional Isomers of Acrylonitrile Derivatives: Inputs from PIXEL Energy, Hirshfeld Surface and QTAIM Analyses.

M. Judith Percino, Mani Udayakumar, Margarita Cerón, Enrique Pérez-Gutiérrez, Perumal Venkatesan, Subbiah Thamotharan, Frontiers in Chemistry, Vol 11, 2023, doi: 10.3389/fchem.2023.1209428

Unusual short intramolecular N–H⋅⋅⋅H–C contact and weak intermolecular interactions in two N-(adamantan-1-yl)piperazine carbothioamides: crystallography, quantum chemical study and in vitro urease inhibitory activity.

Lamya H. Al-Wahaibi, Sivashanmugam Mangaiyarkarasi, Olivier Blacque, Hanan M． Hassan, Ali A El-Emam, M. Judith Percino, Subbiah Thamotharan, Journal of Molecular Structure, Vol. 1291, 2023, 136052, doi: https://doi.org/10.1016/j.molstruc.2023.136052

Large area small-molecule thin films deposited by the doctor blade technique implemented with computer numerical control machine.

Rodrigo Ramos-Hernández, Francisco D. Calvo, Enrique Pérez-Gutiérrez, M. Judith Percino, Thin Solid Films, Vol. 771, 2023, 139787. doi: 10.1016/j.tsf.2023.139787

Non-covalent interactions towards 2-(4-(2,2-dicyanovinyl) benzylidene)malononitrile packing polymorphism due to solvent effect. Experimental and theoretical spectroscopy approach.

Armando E. Castillo, Enrique Pérez-Gutiérrez, Paulina Ceballos, Perumal Venkatesan, Subbiah Thamotharan, Maxime A. Siegler, M. Judith Percino, Journal of Molecular Structure, Volume 1275, March 2023, 134674, https://doi.org/10.1016/j.molstruc.2022.134674

Solvent Effect on Small-Molecule Thin Film Formation Deposited Using the Doctor Blade Technique.

Rodrigo Ramos-Hernández, Enrique Pérez-Gutiérrez, Francisco Domingo Calvo, Miriam Fatima Beristain, Margarita Cerón and Maria Judith Percino, Coatings 2023, 13(2), 425; doi: https://doi.org/10.3390/coatings13020425

Structural and quantitative analysis of intermolecular solid-state interactions in cocrystals obtained from nucleobases and methylxanthines with gallic acid.

Perumal Venkatesan, Fermin Flores-Manuel, Sylvain Bernès, Margarita Cerón, Enrique Pérez-Gutiérrez, Subbiah Thamotharan, M.Judith Percino, Herbert Höpfl, Martha V. Sosa-Rivadeneyra, Journal of Molecular Structure, 2023, 1280, 135074, doi: 10.1016/j.molstruc.2023.135074

Molecular crystals of 2-methyl-1H-benzo[d]imidazole and pyridine-2,6-dimethanol with chloranilic, trimesic and gallic acid.

José Carlos Palacios Rodríguez, Yolanda Torres, Sylvain Bernès, Herbert Höpfl, M. Judith Percino, and Martha V. Sosa-Rivadeneyra, SSRN, 2023, june 2023, doi: http://dx.doi.org/10.2139/ssrn.4482274

2022

X-ray Structures and Computational Studies of Two Bioactive 2-(Adamantane-1-carbonyl)-N-substituted Hydrazine-1-carbothioamides.

Lamya H. Al-Wahaibi, Kowsalya Alagappan, Olivier Blacque, Ahmed A. B. Mohamed, Hanan M. Hassan, María Judith Percino, Ali A. El-Emam and Subbiah Thamotharan, Molecules, 2022, 27, 23, 8425, doi: https://doi.org/10.3390/molecules27238425

Weak Noncovalent Interactions in Three Closely Related Adamantane-Linked 1,2,4-Triazole N-Mannich Bases: Insights from Energy Frameworks, Hirshfeld Surface Analysis, In Silico 11β-HSD1 Molecular Docking and ADMET Prediction.

Lamya H. Al-Wahaibi, Mario A. Macías, Olivier Blacque, Luke S. Zondagh, Jacques Joubert, Subbiah Thamotharan, María Judith Percino, Ahmed A. B. Mohamed and Ali A. El-Emam, Molecules, 2022, 27(21), 7403, doi: https://doi.org/10.3390/molecules27217403

Structural and Energetic Properties of Weak Noncovalent Interactions in Two Closely Related 3,6-Disubstituted-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole Derivatives: In Vitro Cyclooxygenase Activity, Crystallography, and Computational Investigations.

Lamya H. Al-Wahaibi, Sekar Karthikeyan, Olivier Blacque, Amal A. El-Masry, Hanan M. Hassan, M. Judith Percino, Ali A. El-Emam, and Subbiah Thamotharan, ACS Omega, 2022, 7, 38, 34506–34520, doi: https://doi.org/10.1021/acsomega.2c0425

Crystal structure of 4-(2-methoxyphenyl)piperazin-1-ium 3,5-dintrosalicylate.

V. Subha, T. Seethalakshmi, T. Balakrishnan, M. J. Percino and P. Venkatesan, Acta Cryst., 2022, E78, 774-778, doi: https://doi.org/10.1107/S2056989022006831

Supramolecular Self-Assembly Mediated by Multiple Hydrogen Bonds and the Importance of C–S···N Chalcogen Bonds in N′-(Adamantan-2-ylidene)hydrazide Derivatives.

Lamya H. Al-Wahaibi, Karthick Vishal Asokan, Nora H. Al-Shaalan, Samar S. Tawfik, Hanan M. Hassan, Ali A. El-Emam, M. Judith Percino, and Subbiah Thamotharan, ACS Omega, 2022, 7, 12, 10608–10621, doi: https://doi.org/10.1021/acsomega.2c00159

2021

Spectroscopic characterization of 4,5-diphenyl-2-(2,4,5-trimethoxyphenyl)-1H-imidazole obtained from the condensation of benzyl. Experimental and DFT approach.

Castillo A.E., Ceballos P., Cerón M., Pérez-Gutiérrez E., Sosa-Rivadeneyra M., Bernal W., Thamotharan S., Siegler M.A., Percino M.J. Journal of Molecular StructureVolume 124615 December 2021 Article number 131269

Supramolecular Self-Assembly Built by Weak Hydrogen,Chalcogen,and Unorthodox Nonbonded Motifs in 4-(4-Chlorophenyl)-3-[(4-fluorobenzyl)sulfanyl]-5-(thiophen-2-yl)-4 H-1,2,4-triazole, a Selective COX-2 Inhibitor: Insights from X-ray and Theoretical Studies

Al-Wahaibi L.H., Rahul B., Mohamed A.A.B., Abdelbaky M.S.M., Garcia-Granda S., El-Emam A.A., Percino M.J., Thamotharan S. ACS Omega Open Access Volume 6, Issue 10, Pages 6996 - 700716 March 2021

Structural and energetics of weak non-covalent interactions in two chemically distinct classes of O/N-heterocycles: X-ray and theoretical exploration.

Thamotharan S., Prasanna Kumari S., Selva Ganesan S., Madan Kumar S., Percino M.J., Lokanath N.K.. Journal of Molecular StructureVolume 12275 March 2021 Article number 129694.

Invariant and Variable Supramolecular Self-Assembly in 6-Substituted Uracil Derivatives: Insights from X-ray Structures and Quantum Chemical Study.

Lamya H. Al-Wahaibi, Sai Ramya Sree Bysani, Samar S. Tawfik, Mohammed S. M. Abdelbaky, Santiago Garcia-Granda, Ali A. El-Emam, M. Judith Percino, and Subbiah Thamotharan. Crystal Growth & Design, DOI: 10.1021/acs.cgd.0c01583

Solution and solid-state photophysical properties of positional isomeric acrylonitrile derivatives, with core pyridine and phenyl. Experimental and DFT studies.

Armando Castillo, Paulina Ceballos, Pilar Santos, Margarita Cerón, Perumal Venkatesan, Enrique Pérez-Gutiérrez, Martha Sosa-Rivadeneyra, S. Thamotharan, Maxime A. Siegler, M. Judith Percino. Molecules, ISSN 1420-3049, Marzo 2021. DOI: 10.3390/molecules26061500

Fluorescence tuning with a single dye embedded in a polymer matrix and its Application on multicolor OLEDs.

Enrique Pérez–Gutiérrez, M. Judith Percino, Wilson Bernal, Margarita Cerón, Paulina Ceballos, Martha Sosa Rivadeneyra. Maxime A. Siegler, Subbiah Thamotharan. Dyes and Pigments, Volume 186, February 2021, 108979. DOI: 10.1016/j.dyepig.2020.108979

Probing the Effect of Halogen Substituents (Br, Cl, and F) on the Non-covalent Interactions in 1-(Adamantan-1-yl)-3-arylthiourea Derivatives: A Theoretical Study.

Lamya H. Al-Wahaibi, Divya Sri Grandhi, Samar S. Tawfik, Nora H. Al-Shaalan, Mohammed A. Elmorsy, Ali A. El-Emam, M. Judith Percino, and Subbiah Thamotharan. ACS Omega, Publication Date:February 10, 2021. DOI: 10.1021/acsomega.0c05793

Crystal Packing Modulation of the Strength of Resonance-Assisted Hydrogen Bonds and the Role of Resonance-Assisted Pseudoring Stacking in Geminal Amido Esters: Study Based on Crystallography and Theoretical Calculations.

Perumal Venkatesan, Subbiah Thamotharan, M. Judith Percino, and Andivelu Ilangovan. Cryst. Growth Des. 2021, 21, 2, 779–798. DOI: 10.1021/acs.cgd.0c01010

Fluorescence tuning with a single dye embedded in a polymer matrix and its Application on multicolor OLEDs.

Optoelectronic properties of (Z)-3-(4-(4,5-diphenyl-1H-imidazole-2-yl)phenyl)-2-phenylacrylonitrile films under acid and thermal environments for tuning OLED emission.

Wilson Bernal, Karnambaram Anandhan, Judith Percino, Oracio Barbosa-García, Enrique Pérez-Gutiérrez, Margarita Cerón, Jose-Luis Maldonado, Martha Sosa Rivadeneyra, Subbiah Thamotharan. Dyes and Pigments, Volume 187, March 2021, 109115. DOI: 10.1016/j.dyepig.2020.109115

Structural and energetics of weak non-covalent interactions in two chemically distinct classes of O/N-heterocycles: X-ray and theoretical exploration.

Subbiah Thamotharan, Subramaniyan Prasanna Kumari, Subramaniapillai Selva Ganesan, Shankar Madan Kumar, M. Judith Percino, Neratur Krishnappagowda Lokanathe. Journal of Molecular Structure, Volume 1227, 5 March 2021, 129694, DOI: 10.1016/j.molstruc.2020.129694

2020

X-ray and theoretical investigation of (Z)-3-(adamantan-1-yl)-1-(phenyl or 3-chlorophenyl)-S-(4-bromobenzyl)isothioureas: an exploration involving weak non-covalent interactions, chemotherapeutic activities and QM/MM binding energy.

Al-Omary, F.A.M., Chowdary Gude, N., Al-Rasheed, L.S., Alkahtani, H.N., Hassan, H.M., Al-Abdullah, E.S., El-Emam, A.A., Percino, M.J., Thamotharan, S. Journal of Biomolecular Structure and Dynamics, 2020, doi: 10.1080/07391102.2020.1840443

Quantitative analysis of hydrogen and chalcogen bonds in two pyrimidine-5-carbonitrile derivatives, potential DHFR inhibitors: an integrated crystallographic and theoretical study.

Lamya H. Al-Wahaibi, Kushumita Chakraborty, Nora H. Al-Shaalan, Mohamed Yehya Annavi Syed Majeed, Olivier Blacque, Aamal A. Al-Mutairi, Ali A. El-Emam, M. Judith Percino and Subbiah Thamotharan. RSC Adv., 2020, doi: 10, 36806-36817, doi: 10.1039/D0RA07215J

Quantitative analysis of intermolecular interactions in cocrystals and a pair of polymorphous cocrystal hydrates from 1,4-dihydroquinoxaline-2,3-dione and 1H-benzo[d]imidazol-2(3H)-one with 2,5-dihydroxy-1,4-benzoquinones: a combined X-ray structural and

theoretical analysis. Martha V. Sosa-Rivadeneyra, Perumal Venkatesan, Fermin Flores-Manuel, Sylvain Bernès, Herbert Höpfl, Margarita Cerón, Subbiah Thamotharan and M. Judith Percino. Cryst. Eng. Comm., 2020, 22, 6645-6660. doi: 10.1039/D0CE01056A

Interplay of weak intermolecular interactions in two Schiff's bases with organic fluorine derived from 5-nitrothiophene-2-carboxaldehyde: Crystal structures, DFT calculation and in vitro evaluation of bioactivities.

Aamal A. Al-Mutairi; Bhavana Krishna Priya Katari; Yatindrapravanan Narasimhan; Olivier Blacque; Lamya H. Al-Wahaibi; Monirah A. Al-Alshaikh; Ali A. El-Emam; M. Judith Percino; Subbiah Thamotharan. Journal of Molecular Structure ( IF 2.463 ) Pub Date : 2020-07-10 , DOI: 10.1016/j.molstruc.2020.128883

Compositional Study of Mixed Halide Perovskite Films CH3NH3Pb(I1-xBrx)3 and CH3NH3Pb(I1-xClx)3 Prepared by Close Space Sublimation.

Enrique Pérez–Gutiérrez, M. Judith Percino, Pilar Santos, Margarita Cerón, Paulina Ceballos, Diana Marcela Montoya, Oracio Barbosa–García, Subbiah ThamotharanMaterials. Today Communications, Available online 28 June 2020, 101384, 2020 DOI: 10.1016/j.mtcomm.2020.101384

Evaluation of charge assisted hydrogen bonds in L-(S)-lysinium L-(S)-mandelate dihydrate and L-(S)-alanine L-(S)-mandelic acid complexes: Inputs from Hirshfeld surface, PIXEL energy and QTAIM analysis.

Sudarvizhi V., Balakrishnan T., Percino M.J., Stoeckli-Evans H., Thamotharan S. Journal of Molecular Structure Volume 1220, 15 November 2020, 128701. DOI: 10.1016/j.molstruc.2020.128701

Correlation between structural and optical properties of π-conjugated acrylonitrile derivatives: Insights from X-ray, energy frameworks, TD-DFT and charge density analysis.

Udayakumar, M., Cerón, M., Ceballos, P., Percino, M.J., Thamotharan, S. Journal of Molecular Structure Volume 1213, 5 August 2020, Article number 128174. DOI: 10.1016/j.molstruc.2020.128174

Novel lanthanide(III) complex [LaL2(NO3) (H2O)2]·5H2O with 2-pyridine carboxaldehyde isonicotinoyl hydrazine exhibiting a 3D supramolecular topology 3,6T49.

Ay B., Yildiz E., Şahin O., Mahmoudi G., Kubicki M., Perumal V., Percino J., Miroslaw B., Safin D.A. Journal of Molecular Structure. ournal of Molecular Structure, Volumen1212, Published 15 jul 2020

Insights from QM/MM-ONIOM, PIXEL, NBO and DFT calculations: The molecular conformational origins for optical properties on (Z)-2-phenyl-3-(4-(pyridin-2-yl)-phenyl) acrylonitrile polymorphs.

Venkatesan, P., Cerón, M., Pérez-Gutiérrez, E., Thamotharan, S., Robles, F., Ceballos, P., Percino, M.J. Journal of Molecular Structure. Volume 1210, 15 June 2020, Article number 128016. DOI: 10.1016/j.molstruc.2020.128151

Quantitative assessment of the nature of noncovalent interactions in: N -substituted-5-(adamantan-1-yl)-1,3,4-thiadiazole-2-amines: Insights from crystallographic and QTAIM analysis.

El-Emam, A.A., Saveeth Kumar, E., Janani, K., Al-Wahaibi, L.H., Blacque, O., El-Awady, M.I., Al-Shaalan, N.H., Percino, M.J., Thamotharan, S. RSC Advances Volume 10, Issue 17, 6 March 2020, Pages 9840-9853. DOI: 10.1039/d0ra00733a

Compatibilization of LDPE/PA6 by Using a LDPE Functionalized with a Maleinized Hyperbranched Polyester Polyo.

Ararat, C.A., Percino, M.J., Murillo, E.A. Macromolecular Research Volume 28, Issue 3, 1 March 2020, Pages 203-210. DOI: 10.1007/s13233-020-8034-z

Defects at the interface electron transport layer and alternative counter electrode, their impact on perovskite solar cells performance.

Montoya, D.M., Pérez-Gutiérrez, E., Barbosa-Garcia, O., Bernal, W., Maldonado, J.-L., Percino, M.J.b, Meneses, M.-A., Cerón, M. Solar Energy. Volume 195, 1 January 2020, 610-617. DOI: 10.1016/j.solener.2019.11.098

1H-NMR, photophysical, pH studies of 4-(4,5-diphenyl-1H-imidazol -2-yl)benzaldehyde through experimental and DFT theoretical analysis.

Dr. Karnambaram Anandhan, Dr. Margarita Cerón, Paulina Ceballos, Rodrigo Ramos‐Hernández, Dr. Venkatesan Perumal, Dr. Enrique Pérez‐Gutiérrez, Dr. Martha Sosa‐Rivadeneyra, Dr. Subbiah Thamotharan, Dr. M. Judith Percino. ChemistrySelect, 2020,5, 415–425. DOI:10.1002/slct.201904505

Insights into the weak Csp3–H···H–Csp3 mediated supramolecular architecture in ethyl 2-(5-bromopentanamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate, a probable selective COX-2 lead molecule:An integrated crystallographic and theoretical approach

. Hanan A.Al-Ghulikah, Akilandeswari Gopalan, Laxmi Priya Sathiya Vahisan, Mohamed A. Khalaf, Hazem A. Ghabbour, Ali A. El-Emam, M. Judith Percino, Subbiah Thamotharan. Journal of Molecular Structure Volume 1199, 5 January 2020, 127019. DOI: 10.1016/j.molstruc.2019.127019

Collaborative Network

Colaborative Networks

The Polymer Research Group has been involved in Thematic Network Academic Collaboration focuses on the study of the property-structure materials relationship. The collaboration is with members belonging to national research centers, such as CIQA, CIMAV-MTY, IICO-UASLP, IPICYT, and CIO. From the scientific work so far, an intense academic activity of members in conferences, seminars and workshops, etc. The collaboration allowing one to receive students through short residencies of other groups for learning methodologies for the developing of research.

SASTRA University

http://www.sastra.edu/staffprofiles/schools/scbt.php?staff_id=C1823

Johns Hopkins University

http://xray.chm.jhu.edu/staff.html

Universidad Francisco de Paula Santander

https://www.researchgate.net/profile/Edwin_Murillo

Instituto de Investigación en Comunicación Óptica (IICO), Universidad Autónoma de San Luis Potosí

http://www.iico.uaslp.mx/investigaci%C3%B3n/materiales-y-dispositivos-optoelectr%C3%B3nicos

Centro de Investigación en Química Aplicada

https://www.ciqa.mx/index.php/departamentos/16-procesos-de-polimerizacion

Centro de Investigaciones en Óptica

http://www.cio.mx/invest_13/gpom/sobregpom.html

Centro de Investigación en Materiales Avanzados, Unidad Monterrey

http://mty.cimav.edu.mx/jbonilla/

Instituto Potosino de Investigación Científica y Tecnológica

http://www.ipicyt.edu.mx/

PROYECTO DE RED: Generación de Fuentes de Energía Alternativas Renovables y Obtención de Materiales Avanzados para la Aplicación de la Investigación y su Inserción en la Educación y la Sociedad. PROFIDES 2017.

https://scientiagenus.org/