Sustainable energy technologies for the Global South: challenges and solutions toward achieving SDG 7

Andrew Ng Kay Lup, Vikram Soni, Benjamin Keenan, Jaewon Son, Mohammad Ramezani Taghartapeh, Marcelo Menezes Morato, Yalinu Poya and Rubén M. Montañés

Environ. Sci.: Adv., 2023, 2, 570
DOI: 10.1039/D2VA00247G

OEEFs precisely regulating the propane oxidation reaction catalyzed by O–Fe-corrolazine

Cheng-Cheng Song, Lei Yang, Wei Yang, Xian Bai, Jin-Xia Liang, Haiyan Wang and Chun Zhu

New J. Chem., 2024, 48, 13335
DOI: 10.1039/D4NJ02167C

Molecular docking evaluation of celecoxib on the boron nitride nanostructures for alleviation of cardiovascular risk and inflammatory

Yan Cao, Malihe Noori, Marziyeh Nazari, Andrew Ng Kay Lup, Alireza Soltani, Vahid Erfani-Moghadam, Aref Salehi, Mehrdad Aghaei, Md Lutfor Rahman, Mohd Sani Sarjadi, Shaheen M. Sarkar and Chia-Hung Su

Arabian Journal of Chemistry, 2022, 15, 103521
DOI: 10.1016/j.arabjc.2021.103521

DFT, molecular docking, and ADMET studies for the adsorption behavior and anti-inflammatory activity of thiazole by B12N12 and OH-B12N12 nanoclusters

Fenggang Pan, Abduladheem Turki Jalil, Fahad Alsaikhan, Mohaned Adil, Abed J. Kadhim, Duaa Abd Al-azem Amran, Munther Abosaooda, Abdulmalik S. Altamimi, Shahad Mohammed Dhiaa Younis, Andrew Ng Kay Lup, Samaneh Tavassoli, Hanzaleh Balakheyli and Alireza Soltani

Diamond and Related Materials, 2023, 136, 110044
DOI: 10.1016/j.diamond.2023.110044

Penicillamine functionalized B12N12 and B12CaN12 nanocages act as potential inhibitors of proinflammatory cytokines: A combined DFT analysis, ADMET and molecular docking study

Yan Cao, Afrasyab Khan, Hanzaleh Balakheyli, Andrew Ng Kay Lup, Mohammad Ramezani Taghartapeh, Hassan Mirzaei, Seyed Reza Khandoozi, Alireza Soltani, Mehrdad Aghaei, Fatemeh Heidari, Shaheen M. Sarkar and Ahmad B. Albadarin

Arabian Journal of Chemistry, 2021, 14, 103200
DOI: 10.1016/j.arabjc.2021.103200

Modeling and simulation of external electric field application for diisopropyl methylphosphonate sensing through B12N12 fullerene

Yan Cao, Afrasyab Khan, Elham Tazikeh-Lemeski, Masoud Javan, Mohammad T. Baei, Mohammad Ramezani Taghartapeh, Hossein Mighani, Alireza Soltani, Maedeh Pishnamazi, Amirhossein Nouri and Ahmad B. Albadarin

Journal of Molecular Liquids, 2021, 340, 116845
DOI: 10.1016/j.molliq.2021.116845

Theoretical studies with B12N12 as a toxic gas sensor: a review

Adilson Luís Pereira Silva, Natanael de Sousa Sousa and Jaldyr de Jesus Gomes Varela Júnior

J Nanopart Res, 2023, 25
DOI: 10.1007/s11051-023-05667-9

Comparative study of Mg12O12, Mg11AlO12, and Mg11GaO12 fullerene-like cages for naproxen sensing

Hadil Faris Alotaibi, Anjan Kumar, Yashwantsinh Jadeja, Suhas Ballal, Shaker Al-Hasnaawei, Abhayveer Singh, T. Krithiga, Subhashree Ray and Kamal Kant Joshi

Materials Today Communications, 2025, 46, 112438
DOI: 10.1016/j.mtcomm.2025.112438

Carbon monoxide interaction with B12N12 nanocage with and without an external electric field: a DFT study

Adilson Luís Pereira Silva and Jaldyr de Jesus Gomes Varela Júnior

J Nanopart Res, 2022, 24
DOI: 10.1007/s11051-021-05382-3

Density Functional Theory Study of Cu-Modified B12N12 Nanocage as a Chemical Sensor for Carbon Monoxide Gas

Adilson Luís Pereira Silva and Jaldyr de Jesus Gomes Varela Júnior

Inorg. Chem., 2023, 62, 1926
DOI: 10.1021/acs.inorgchem.2c01621

MB11N12 (M = Fe–Zn) Nanocages for Cyanogen Chloride Detection: A DFT Study

Adilson Luís Pereira Silva and Jaldyr de Jesus Gomes Varela Júnior

J Inorg Organomet Polym, 2024, 34, 302
DOI: 10.1007/s10904-023-02824-4

Theoretical Study of a Transition Metal-Modified B12N12 Nanocage for COCl2 Detection: Advances toward High-Sensitivity Materials for Phosgene Sensing

Natanael de Sousa Sousa and Jaldyr de Jesus Gomes Varela Junior

Langmuir, 2025, 41, 7396
DOI: 10.1021/acs.langmuir.4c04850

A comparative study of electronic structure, adsorption properties, and optical responses of furan and tetrahydrofuran adsorbed pristine, Al and Ga doped B12X12 (X=N and P) nanocages

Ria Sinha Roy, Soumadip Banerjee, Suniti Ghosh, Avik Ghosh and Abhijit K. Das

Journal of Molecular Structure, 2024, 1296, 136854
DOI: 10.1016/j.molstruc.2023.136854

Investigation of transition metals (Ag, Au, Pd, Pt and Ru)-doped boron nitride nanocarrier for drug delivery process of favipiravir: An intuition from DFT

Mohammad A. Matin, Md. Alauddin and Mazharul M. Islam

Journal of Molecular Liquids, 2024, 407, 125244
DOI: 10.1016/j.molliq.2024.125244

Molecular Modeling and Simulation of glycine functionalized B12N12 and B16N16 nanoclusters as potential inhibitors of proinflammatory cytokines

Shujuan Gao, Afrasyab Khan, Marziyeh Nazari, Hassan Mirzaei, Andrew Ng Kay Lup, Mohammad Taghi Baei, Ramanathan Chandiramouli, Alireza Soltani, Aref Salehi, Masoud Javan, Mohammad Hassan Jokar, Marieh Pishnamazi and Amirhossein Nouri

Journal of Molecular Liquids, 2021, 343, 117494
DOI: 10.1016/j.molliq.2021.117494

RETRACTED: Anti-inflammatory effect of functionalized sulfasalazine boron nitride nanocages on cardiovascular disease and breast cancer: An in-silico simulation

Kadda Hachem, Maria Jade Catalan Opulencia, Walid Kamal Abdelbasset, Andrey Sevbitov, Oleg R. Kuzichkin, Abdullah Mohamed, Sahar Moazen Rad, Aref Salehi, Jupinder Kaur, Ravinder Kumar, Andrew Ng Kay Lup and Ali Arian Nia

Journal of Molecular Liquids, 2022, 356, 119030
DOI: 10.1016/j.molliq.2022.119030

Putrescine adsorption on pristine and Cu-decorated B12N12 nanocages: A density functional theory study

Adilson Luís Pereira Silva, Augusto César Azevedo Silva and Jaldyr de Jesus Gomes Varela Júnior

Computational and Theoretical Chemistry, 2022, 1215, 113836
DOI: 10.1016/j.comptc.2022.113836

The molecular structure and spectra of diphenylmethane under the external electric field

Qian Zhang, Zhifang Feng, Yunlei Niu, Dongming Chen, Ning Yao, Ping Zhang, Yanlin Tang and Jianbin Du

Chemical Physics Letters, 2024, 849, 141419
DOI: 10.1016/j.cplett.2024.141419

Predicting adsorption behavior and anti-inflammatory activity of naproxen interacting with pure boron nitride and boron phosphide fullerene-like cages

Yan Cao, Afrasyab Khan, Fatemeh Ghorbani, Hassan Mirzaei, Preeti Singla, Hanzaleh Balakheyli, Alireza Soltani, Mehrdad Aghaei, Zivar Azmoodeh, Mehdi Aarabi and Samaneh Tavassoli

Journal of Molecular Liquids, 2021, 339, 116678
DOI: 10.1016/j.molliq.2021.116678

Electric field-induced modulation of VX nerve agent binding on h-BN nanotubes: a computational perspective

S. Prince Makarios Paul, Nancy S. Abisha, Parimaladevi Duraisamy, P. Selvarengan and A. Abiram

J Mol Model, 2025, 31
DOI: 10.1007/s00894-025-06367-y

Advances in Selective Detection of Cadaverine by Electronic, Optical, and Work Function Sensors Based on Cu-Modified B12N12 and Al12N12 Nanocages: A Density Functional Theory (DFT) Study

Natanael de Sousa Sousa, Rafael Pereira Silva, Jaldyr de Jesus Gomes Varela Júnior and Adeilton Pereira Maciel

Langmuir, 2024, 40, 23310
DOI: 10.1021/acs.langmuir.4c02699

Exploring the interaction of Cu-modified B12N12 nanocages for Favipiravir drug delivery using density functional theory study

Mohammad A. Matin, Joyanta K. Saha, Tapas Debnath and Joonkyung Jang

Journal of Molecular Liquids, 2024, 414, 125999
DOI: 10.1016/j.molliq.2024.125999