Papers citing Theoretical Framework for Encapsulation of Inorganic B12N12 Nanoclusters with Alkaline Earth Metals for Efficient Hydrogen Adsorption: A Step Forward toward Hydrogen Storage Materials
Styrene monomer as potential material for design of new optoelectronic and nonlinear optical polymers: density functional theory study
Royal Society Open Science · 2024-07-01
Patrick Noudem, David Fouejio, C. D. D. Mveme, Serge Sylvain Zekeng
Read original paper ↗ ·Quantum Computational and Spectroscopic Investigation of 3-aminosalicylic Acid
Journal of Fluorescence · 2024-07-02
Shahid Husain, Nupur Pandey, Nisha Fatma, Sanjay Pant, Mohan Singh Mehata
Read original paper ↗ ·Complexation between inorganic-fullerene B 12 N 12 nanocage cluster and Schiff’s bases of trans -2-hexenal with cytosine and L-leucine
Molecular Physics · 2024-07-04
P. Surendar, Mohammad K. Al-Sadoon, S. K. Jesudoss, C. Raja, Renjith Thomas, Thangaiyan Pooventhiran
Read original paper ↗ ·First-principles investigation of Irida-graphene decorated with alkali metal for reversible hydrogen storage
Computational and Theoretical Chemistry · 2024-07-14
Lihua Yuan, Mengjia Shi, Junyan Su, Daobing Wang, Haimin Zhang, Jijun Gong, Jinyuan Ma
Read original paper ↗ ·Phenyl-urea chromophores: DFT insights into nonlinear optical enhancement
Materials Today Communications · 2024-08-01
G.S. Gopika Krishnan, Karuvanthodi Muraleedharan
Read original paper ↗ ·DFT insights into the nonlinear optical properties of azulene-stilbene dyads for photonics and optoelectronics
Journal of Molecular Liquids · 2024-09-19
P K Dhanya, Renjith Raveendran Pillai, Jamelah Saleh Al-Otaibi, Yohannan Sheena Mary
Read original paper ↗ ·Solvation modeling and optical properties of CdSO4-Doped L-Valine crystals
Journal of the Indian Chemical Society · 2024-10-25
D. Vidhya, G. Susithra, S. Ramalingam, Niraj Kumar, Muthukkumaran Karthikeyan
Read original paper ↗ ·Solid-state hydrogen storage materials
Discover Nano · 2024-11-26
Madina Kalibek, Aigerim Ospanova, Botakoz Suleimenova, Raushan Soltan, Talgat Orazbek, A. M. Makhmet, Kh. S. Rafikova, Nurxat Nuraje
Read original paper ↗ ·Theoretical Study on Second-Order Nonlinear Optical Responses of Pyrazine-carbazole Derivatives in Gas, Solution, and Crystal States
The Journal of Physical Chemistry A · 2024-12-12
Jin-Ting Ye, Feng‐Yang Bai, Jiaqi Yu, Li-Hui Wang
Read original paper ↗ ·A path to the formation of superacids HPtnF5n+1(n=1–3) and their ability to form supersalts by using the ab initio technique
Journal of the Indian Chemical Society · 2024-12-15
Vijay Singh, Divyanshi Shukla, Apoorva Dwivedi, D.D. Dubey, Sugriva Nath Tiwari, Said Ali Hamad Vuai, Anoop Kumar Pandey
Read original paper ↗ ·Tuning optical and electronic properties of indanthrene derivatives with electron-withdrawing groups (–Cl, –NO2 and –C≡N) for enhanced organic solar cell performance: a DFT approach
Physica Scripta · 2024-12-18
Pankaj Kumar Kushwaha, Dinesh Kumar Shatapathy, Vinay Kumar Sharma, Sunil K. Srivastava
Read original paper ↗ ·A comparative DFT evaluation of the photocatalytic activity and NLO properties of monolayer two-dimensional M 3 X 4 (M = C, Si, Ge; X = N, P, As) quantum dots
New Journal of Chemistry · 2025-01-01
Hossein Farrokhpour, Ashkan Riahi, Hamidreza Jouypazadeh
Read original paper ↗ ·Enhancing hydrogen storage efficiency: The impact of magnesium and calcium decoration on Si4B32 heteroborospherene via DFT analysis
International Journal of Hydrogen Energy · 2025-01-31
Asma Nezami, Aidin Bahrami
Read original paper ↗ ·Encapsulation of inert gas on Sc-decorated Si12C12 heterofullerene for reversible hydrogen storage: A first-principles investigation
International Journal of Hydrogen Energy · 2025-03-12
Amit Ramchiary, Bibekananda Rabha, Asitbaran Barik, Debarun Sen, Paritosh Mondal
Read original paper ↗ ·Probing azobenzene-like boron nitride triazoles for their photoswitching attributes through long range push–pull effects: a DFT study
Chemical Papers · 2025-05-19
Sadaf Noreen, Sajjad Hussain Sumrra, Ayesha Mohyuddin, Abrar U. Hassan, Islam H. El Azab, M.H.H. Mahmoud
Read original paper ↗ ·Early Detection of Lung Cancer with Pd-doped GaAs Nanocluster: A DFT Study
BioNanoScience · 2025-08-06
Aoly Ur Rahman, Dewan Mohammad Saaduzzaman, Syed Mahedi Hasan, Md. Kabir Uddin Sikder
Read original paper ↗ ·A novel Zn-MOF for efficient adsorption and separation of C2H2/CO2 and selective sensing of Fe3+ ions of two doped MOFs with Eu3+ and Tb3+
Journal of Molecular Structure · 2025-08-18
Hang Lia, Ming-Zhu Xie, Lina Zheng, NingXue, Jing Wei Zhao, Bin Liu, Tao Ding
Read original paper ↗ ·Synthesis of Vanillin derivative Schiff's bases from threonine, and valine: Structural study and multiscale computational modeling
Biochemical and Biophysical Research Communications · 2025-08-19
R. Karthika, S. Nandhini, S. Suriya, Thangaiyan Pooventhiran, Abdullah Yahya Abdullah Alzahrani, Renjith Thomas
Read original paper ↗ ·Geodesic truncated dodecahedral La12B60: Electronic structure and hydrogen storage properties
Journal of Energy Storage · 2025-10-30
Yi-Sha Chen, Jingjing Guo, Peng-Bo Liu, Hui‐Yan Zhao, Jing Wang, Ying Liu
Read original paper ↗ ·Theoretical investigation of H2 adsorption on B12N12 nanocages decorated with Y, Zr, and Nb: stability, electronic properties and dynamic behavior
Adsorption · 2025-11-12
Cássio Sanguini Sergio, Natanael de Sousa Sousa
Read original paper ↗ ·Probing the electro-catalytic activity of first row late transition metals doped carbon nitride nano sheet (C3N2) for hydrogen evolution reaction; a DFT approach
Surfaces and Interfaces · 2025-12-12
Jabir Hussain, Riaz Hussain, Ajaz Hussain, Muhammad Nadeem Arshad, Rida Irshad, Sehrish Sarfaraz, Mirza Arfan Yawer, Khurshid Ayub
Read original paper ↗ ·Metal-free quasi-molecular hydrogen adsorption on DNA nucleobases: a first-principles investigation
Sustainable Energy & Fuels · 2026-01-01
Anand Kumar Gandham, Vijay Kumar Pal
Read original paper ↗ ·Tuning Nonlinear Optical and Photovoltaic Properties of Amino-Acid-based ABX₃ Perovskites
SSRN Electronic Journal · 2026-01-01
Hossein H. babayi, Mohammad Izadyar, Samira Naserian
Read original paper ↗ ·Tuning Nonlinear Optical and Photovoltaic Properties of Amino-Acid-based ABX₃ Perovskites
SSRN Electronic Journal · 2026-01-01
Hossein H. babayi, Mohammad Izadyar, Samira Naserian
Read original paper ↗ ·Tuning Nonlinear Optical and Photovoltaic Properties of Amino-Acid-based ABX₃ Perovskites
SSRN Electronic Journal · 2026-01-01
Hossein H. babayi, Mohammad Izadyar, Samira Naserian
Read original paper ↗ ·Yttrium-Modified B 12 N 12 Nanocages for High-Performance H 2 Sensing: Insights from DFT Calculations on Sensitivity, Selectivity, and Recovery
ACS Omega · 2026-01-21
Wellington da Conceição Lobato do Nascimento, Natanael de Sousa Sousa, Adilson Luís Pereira Silva, Adeílton Pereira Maciel
Read original paper ↗ ·Computational Study of Pristine, Al‐ and P‐Doped B 12 N 12 Nanocages for BrCN Adsorption and Detection under Electrostatic Fields Using Density Functional Theory, Time‐Dependent‐Density Functional Theory, and Reduced Density Gradient
ChemPhysChem · 2026-02-01
Rezvan Alvand, Mahdi Rezaei-Sameti, Reza Khorasani, Morteza Gharib
Read original paper ↗ ·Unveiling the mechanistic insights of molecular interactions of biorelevant drug with C24 and B12N12 nanocages
Diamond and Related Materials · 2026-07-10
A.K. Panday, T. Yadav, E. Shakerzadeh, P. Yadav, N. Hothi, V. Vetrivelan
Read original paper ↗ ·Sc-Induced Modulation of Structural Distortion, Chemical Stability Trade-Off, and Nonlinear Optical Response in X12Y12 (X = B, Al, C, Si, Ge, Li, Zn, Cd, Pb, Sb, Bi, Cu; Y = N, P, O, F, Cl) Nanocages: a DFT Perspective
Journal of Cluster Science · 2026-07-22
Jian Zhang, Jing Liu, S.-K. Pan
Read original paper ↗ ·Hydrogen activation and adsorption mechanisms on Cr-modified B12N12 nanocages: A combined DFT, molecular dynamics and CI-NEB study
Materials Today Communications · 2026-09-01
Natanael de Sousa Sousa
Read original paper ↗ ·Tuning nonlinear optical and photovoltaic properties of amino-acid-based ABX3 perovskites
Physica B Condensed Matter · 2026-09-25
Hossein H. babayi, Mohammad Izadyar, Samira Naserian
Read original paper ↗ ·