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

por Thamotharan, Subbiah, Percino, M. Judith, Gil, Diego Mauricio
Publicado 2023

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

por Subha, Veerappan, Seethalakshmi, Thangaraj, Balakrishnan, Thangavelu, Percino, M. Judith, Venkatesan, Perumal
Publicado 2022

Weak noncovalent interactions in two positional isomers of acrylonitrile derivatives: inputs from PIXEL energy, Hirshfeld surface and QTAIM analyses

por Percino, M. Judith, Udayakumar, Mani, Cerón, Margarita, Pérez-Gutiérrez, Enrique, Venkatesan, Perumal, Thamotharan, Subbiah
Publicado 2023

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 s...

por Pérez-Gutiérrez, Enrique, Ahsin, Atazaz, El Bakri, Youness, Venkatesan, Perumal, Thamotharan, S., Percino, M. Judith
Publicado 2023

Synthesis, Characterization and Photophysical Properties of Pyridine-Carbazole Acrylonitrile Derivatives

por Pérez-Gutiérrez, Enrique, Percino, M. Judith, Chapela, Víctor M., Cerón, Margarita, Maldonado, José Luis, Ramos-Ortiz, Gabriel
Publicado 2011

Experimental and Theoretical Insights into the Optical Properties and Intermolecular Interactions in Push‐Pull Bromide Salts

por Venkatesan, Perumal, Cerón, Margarita, Pérez‐Gutiérrez, Enrique, Castillo, Armando E., Thamotharan, Subbiah, Robles, Fernando, Siegler, Maxime A., Percino, M. Judith
Publicado 2019

Crystallographic and Theoretical Exploration of Weak Hydrogen Bonds in Arylmethyl N′-(adamantan-1-yl)piperidine-1-carbothioimidates and Molecular Docking Analysis

por Al-Mutairi, Aamal A., Alagappan, Kowsalya, Blacque, Olivier, Al-Alshaikh, Monirah A., El-Emam, Ali A., Percino, M. Judith, Thamotharan, Subbiah
Publicado 2021

A combined crystallographic and theoretical investigation of noncovalent interactions in 1,3,4-oxadiazole-2-thione-N-Mannich derivatives: in vitro bioactivity and molecular docking

por Al-Wahaibi, Lamya H., Alagappan, Kowsalya, Gomila, Rosa M., Blacque, Olivier, Frontera, Antonio, Percino, M. Judith, El-Emam, Ali A., Thamotharan, Subbiah
Publicado 2023

Solvatochromism and pH effect on the emission of a triphenylimidazole-phenylacrylonitrile derivative: experimental and DFT studies

por Anandhan, Karnambaram, Cerón, Margarita, Perumal, Venkatesan, Ceballos, Paulina, Gordillo-Guerra, Paola, Pérez-Gutiérrez, Enrique, Castillo, Armando E., Thamotharan, Subbiah, Percino, M. Judith
Publicado 2019

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 Cycloox...

por Al-Wahaibi, Lamya H., Karthikeyan, Sekar, Blacque, Olivier, El-Masry, Amal A., Hassan, Hanan M., Percino, M. Judith, El-Emam, Ali A., Thamotharan, Subbiah
Publicado 2022

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

por Al-Wahaibi, Lamya H., Grandhi, Divya Sri, Tawfik, Samar S., Al-Shaalan, Nora H., Elmorsy, Mohammed A., El-Emam, Ali A., Percino, M. Judith, Thamotharan, Subbiah
Publicado 2021

Supramolecular Self-Assembly Built by Weak Hydrogen, Chalcogen, and Unorthodox Nonbonded Motifs in 4-(4-Chlorophenyl)-3-[(4-fluorobenzyl)sulfanyl]-5-(thiophen-2-yl)-4H-1,2,4-triazo...

por Al-Wahaibi, Lamya H., Rahul, Bavanandan, Mohamed, Ahmed A. B., Abdelbaky, Mohammed S. M., Garcia-Granda, Santiago, El-Emam, Ali A., Percino, M. Judith, Thamotharan, Subbiah
Publicado 2021

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

por Al-Wahaibi, Lamya H., Asokan, Karthick Vishal, Al-Shaalan, Nora H., Tawfik, Samar S., Hassan, Hanan M., El-Emam, Ali A., Percino, M. Judith, Thamotharan, Subbiah
Publicado 2022

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

por El-Emam, Ali A., Saveeth Kumar, Elangovan, Janani, Krishnakumar, Al-Wahaibi, Lamya H., Blacque, Olivier, El-Awady, Mohamed I., Al-Shaalan, Nora H., Percino, M. Judith, Thamotharan, Subbiah
Publicado 2020

A low molecular weight OLED material: 2-(4-((2-hydroxyethyl)(methyl)amino)benzylidene)malononitrile. Synthesis, crystal structure, thin film morphology, spectroscopic characterizat...

por Percino, M. Judith, Cerón, Margarita, Venkatesan, Perumal, Pérez-Gutiérrez, Enrique, Santos, Pilar, Ceballos, Paulina, Castillo, Armando E., Gordillo-Guerra, Paola, Anandhan, Karnambaram, Barbosa-García, Oracio, Bernal, Wilson, Thamotharan, Subbiah
Publicado 2019

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

por Al-Wahaibi, Lamya H., Chakraborty, Kushumita, Al-Shaalan, Nora H., Syed Majeed, Mohamed Yehya Annavi, Blacque, Olivier, Al-Mutairi, Aamal A., El-Emam, Ali A., Percino, M. Judith, Thamotharan, Subbiah
Publicado 2020