Computational and Theoretical Chemistry (2025)

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doi:10.1021/es100874y

doi:10.1021/es2007726

doi:10.1021/es405227u

Yu, Shujun, Wang, Xiangxue, Pang, Hongwei, Zhang, Rui, Song, Wencheng, Fu, Dong, Hayat, Tasawar, Wang, Xiangke (2018) Boron nitride-based materials for the removal of pollutants from aqueous solutions: A review. Chemical Engineering Journal, 333. 343-360 doi:10.1016/j.cej.2017.09.163

Queiroz, Ruth Nóbrega, Prediger, Patrícia, Vieira, Melissa Gurgel Adeodato (2022) Adsorption of polycyclic aromatic hydrocarbons from wastewater using graphene-based nanomaterials synthesized by conventional chemistry and green synthesis: A critical review. Journal of Hazardous Materials, 422. 126904pp. doi:10.1016/j.jhazmat.2021.126904

doi:10.1021/acs.est.8b04239

doi:10.1021/es202356w

doi:10.1021/es9509238

Chen, Chao, Zhang, Zhan, Xu, Ping, Hu, Haiyang, Tang, Hongzhi (2023) Anaerobic biodegradation of polycyclic aromatic hydrocarbons. Environmental Research, 223. 115472 doi:10.1016/j.envres.2023.115472

Qadir, Karwan Wasman, Mohammadi, Mohsen Doust, Ridha, Noor J., Abdullah, Hewa Y. (2024) Determining the binding mechanism of B12N12(Zn) with CH4, CO, CO2, H2O, N2, NH3, NO, NO2, O2, and SO2 gases. Microporous and Mesoporous Materials, 379. 113289 doi:10.1016/j.micromeso.2024.113289

Ekpong, Bassey O., Abdullah, Hewa Y., Emmanuel, Emmanuel, Benjamin, Innocent, Agurokpon, Daniel C. (2024) Transition metals tailoring of phosphorus-doped gallium nitride nanotubes as sensors for N-butenyl homoserine lactone (BHL): A computational study. Computational and Theoretical Chemistry, 1241. doi:10.1016/j.comptc.2024.114914

Palomino-Asencio, Luz, García-Hernández, Erwin, Shakerzadeh, Ehsan, Chigo-Anota, Ernesto (2024) Boron-nitride nanostructures for the detection of harmful gases (CO, CO2, H2S, N2O, and SO2) Computational and Theoretical Chemistry, 1236. 114613 doi:10.1016/j.comptc.2024.114613

Qadir, Karwan Wasman, Mohammadi, Mohsen Doust, Abdullah, Hewa Y. (2025) Modelling gas adsorption onto Al12(Zn)N12 surfaces: A theoretical study of CH4, CO, CO2, H2O, N2, NH3, NO, NO2, O2, and SO2 interactions. Computational and Theoretical Chemistry, 1244. doi:10.1016/j.comptc.2024.115063

Tournus, F., Charlier, J.-C. (2005) Ab initiostudy of benzene adsorption on carbon nanotubes. Physical Review B, 71 (16) doi:10.1103/physrevb.71.165421

Woods, L. M., Bădescu, Ş. C., Reinecke, T. L. (2007) Adsorption of simple benzene derivatives on carbon nanotubes. Physical Review B, 75 (15) doi:10.1103/physrevb.75.155415

doi:10.1021/es301370f

doi:10.1021/acs.est.7b02707

Geetha Sadasivan Nair, Remya, Narayanan Nair, Arun Kumar, Sun, Shuyu (2024) Adsorption of gases on B12N12 and Al12N12 nanocages. New Journal of Chemistry, 48 (18) 8093-8105 doi:10.1039/d3nj05703h

Balasubramanian, C., Bellucci, S., Castrucci, P., De Crescenzi, M., Bhoraskar, S.V. (2004) Scanning tunneling microscopy observation of coiled aluminum nitride nanotubes. Chemical Physics Letters, 383. 188-191 doi:10.1016/j.cplett.2003.11.028

Liu, Chun, Hu, Zheng, Wu, Qiang, Wang, Xizhang, Chen, Yi, Sang, Hai, Zhu, Jianmin, Deng, Shaozhi, Xu, Ningsheng (2005) Vapor−Solid Growth and Characterization of Aluminum Nitride Nanocones. Journal Of The American Chemical Society, 127 (4) 1318-1322 doi:10.1021/ja045682v

Wu, Hai-Shun, Zhang, Fu-Qiang, Xu, Xiao-Hong, Zhang, Cong-Jie, Jiao, Haijun (2003) Geometric and Energetic Aspects of Aluminum Nitride Cages. The Journal of Physical Chemistry A, 107 (1). 204-209 doi:10.1021/jp027300i

Roy, Ria Sinha, Banerjee, Soumadip, Ghosh, Suniti, Ghosh, Avik, Das, Abhijit K. (2024) 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. Journal of Molecular Structure, 1296. 136854 doi:10.1016/j.molstruc.2023.136854

Janjua, Muhammad Ramzan Saeed Ashraf (2021) Prediction and Understanding: Quantum Chemical Framework of Transition Metals Enclosed in a B12N12 Inorganic Nanocluster for Adsorption and Removal of DDT from the Environment. Inorganic Chemistry, 60 (14) 10837-10847 doi:10.1021/acs.inorgchem.1c01760

Boys, S.F., Bernardi, F. (1970) The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors. Molecular Physics, 19. 553-566 doi:10.1080/00268977000101561

Chermette, H. (1999) Chemical reactivity indexes in density functional theory. Journal of Computational Chemistry, 20 (1). 129-154 doi:10.1002/(sici)1096-987x(19990115)20:1<129::aid-jcc13>3.0.co;2-a

Bader, Richard F. W. (1991) A quantum theory of molecular structure and its applications. Chemical Reviews, 91 (5) 893-928 doi:10.1021/cr00005a013

Lu, Tian, Chen, Feiwu (2012) Multiwfn: A multifunctional wavefunction analyzer. Journal of Computational Chemistry, 33 (5). 580-592 doi:10.1002/jcc.22885

Ziółkowski, Marcin, Grabowski, Sławomir J., Leszczynski, Jerzy (2006) Cooperativity in Hydrogen-Bonded Interactions: Ab Initio and “Atoms in Molecules” Analyses. The Journal of Physical Chemistry A, 110 (20). 6514-6521 doi:10.1021/jp060537k

Marenich, Aleksandr V., Cramer, Christopher J., Truhlar, Donald G. (2009) Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions. The Journal of Physical Chemistry B, 113 (18). 6378-6396 doi:10.1021/jp810292n

Noormohammadbeigi, Motahareh, Kamalinahad, Saeedeh, Shamlouei, Hamid Reza, Mehr, Fatemeh Izadi, Rajabi, Raman (2023) In Silico Investigation of Al, Si and Ge Dopants Effect on Structural and Electrical Properties of Pristine B12N12 Nanocage Toward Acrolein Adsorption. Journal of Inorganic and Organometallic Polymers and Materials, 33 (10) 3272-3281 doi:10.1007/s10904-023-02764-z

Matxain, J. M., Eriksson, L. A., Mercero, J. M., Lopez, X., Piris, M., Ugalde, J. M., Poater, J., Matito, E., Solà, M. (2007) New Solids Based on B12N12Fullerenes. The Journal of Physical Chemistry C, 111 (36). 13354-13360 doi:10.1021/jp073773j

Geetha Sadasivan Nair, Remya, Narayanan Nair, Arun Kumar, Sun, Shuyu (2024) Adsorption of gases on B12N12 and Al12N12 nanocages. New Journal of Chemistry, 48 (18) 8093-8105 doi:10.1039/d3nj05703h

Geetha Sadasivan Nair, Remya, Narayanan Nair, Arun Kumar, Yan, Bicheng, Sun, Shuyu (2025) Doped hexa-peri-hexabenzocoronene as anode materials for lithium- and magnesium-ion batteries. Physical Chemistry Chemical Physics, 27 (1). doi:10.1039/d4cp04101a

Geetha Sadasivan Nair, Remya, Narayanan Nair, Arun Kumar, Sun, Shuyu (2024) Density functional theory study of doped coronene and circumcoronene as anode materials in lithium-ion batteries. Scientific Reports, 14 (1) doi:10.1038/s41598-024-66099-6

Yang, Yafan, Narayanan Nair, Arun Kumar, Sun, Shuyu (2019) Layer Charge Effects on Adsorption and Diffusion of Water and Ions in Interlayers and on External Surfaces of Montmorillonite. ACS Earth and Space Chemistry, 3 (11). 2635-2645 doi:10.1021/acsearthspacechem.9b00236

Kadoura, Ahmad, Narayanan Nair, Arun Kumar, Sun, Shuyu (2016) Adsorption of carbon dioxide, methane, and their mixture by montmorillonite in the presence of water. Microporous and Mesoporous Materials, 225. 331-341 doi:10.1016/j.micromeso.2016.01.010

Narayanan Nair, Arun Kumar, Martinez Jimenez, Arturo, Sun, Shuyu (2017) Complexation Behavior of Polyelectrolytes and Polyampholytes. The Journal of Physical Chemistry B, 121 (33). 7987-7998 doi:10.1021/acs.jpcb.7b04582

Narayanan Nair, Arun Kumar, Cui, Ronghao, Sun, Shuyu (2021) Overview of the Adsorption and Transport Properties of Water, Ions, Carbon Dioxide, and Methane in Swelling Clays. ACS Earth and Space Chemistry, 5 (10) 2599-2611 doi:10.1021/acsearthspacechem.1c00160

de Paul Zoua, Vincent, Bine, Fritzgerald Kogge, Pagoré, Ismaèl Figapka, Fouegue, Aymard Didier Tamafo, Ntieche, Rahman Abdoul (2024) A DFT study of eugenol adsorption onto pure and Si-doped Al12N12 and B12N12 fullerene-like nanocages. Computational and Theoretical Chemistry, 1240. 114807 doi:10.1016/j.comptc.2024.114807

Yang, Yafan, Narayanan Nair, Arun Kumar, Sun, Shuyu (2020) Adsorption and Diffusion of Carbon Dioxide, Methane, and Their Mixture in Carbon Nanotubes in the Presence of Water. The Journal of Physical Chemistry C, 124 (30) 16478-16487 doi:10.1021/acs.jpcc.0c04325

Narayanan Nair, Arun Kumar, Uyaver, Sahin, Sun, Shuyu (2014) Conformational transitions of a weak polyampholyte. The Journal of Chemical Physics, 141 (13). 134905pp. doi:10.1063/1.4897161

Kadoura, Ahmad, Narayanan Nair, Arun Kumar, Sun, Shuyu (2016) Molecular Dynamics Simulations of Carbon Dioxide, Methane, and Their Mixture in Montmorillonite Clay Hydrates. The Journal of Physical Chemistry C, 120 (23). 12517-12529 doi:10.1021/acs.jpcc.6b02748