Papers citing Hydrogen as an energy currency: Encapsulation of inorganic Ga12N12 with alkali metals for efficient H2 adsorption as hydrogen storage materials
Formation of sandwich and multidecker complexes between O 2 and alkali/alkaline earth metals: a DFT study
New Journal of Chemistry · 2022
Kabery Barman, Bhabesh Ch. Deka, Siddhartha K. Purkayastha, P. Bhattacharyya
Read original paper ↗ ·Exploring the effect of end-capped modifications of carbazole-based fullerene-free acceptor molecules for high-performance indoor organic solar cell applications
Journal of Computational Electronics · 2022
Muhammad Hamza Haroon, Muhammad Ramzan Saeed Ashraf Janjua
Read original paper ↗ ·Structure and Photoluminescence Properties of Dy3+ Doped Phosphor with Whitlockite Structure
Materials · 2022
Wanjuan Tang, Qingfeng Guo, Ke Su, Haikun Liu, Yuanyuan Zhang, Lefu Mei, Libing Liao
Read original paper ↗ ·Quantum chemical design and prediction that complements understanding: How do the transition metals enhance the CO2 sensing ability of inorganic Mg12O12 nanoclusters?
Journal of Physics and Chemistry of Solids · 2022
Muhammad Ramzan Saeed Ashraf Janjua
Read original paper ↗ ·Theoretical investigation of functionalized fullerene nano carrier drug delivery of fluoxetine
Journal of the Indian Chemical Society · 2022
Shiva Tavakoli, Sayed Ali Ahmadi, Dadkhoda Ghazanfari, Enayatollah Sheikhhosseini
Read original paper ↗ ·Physicochemical insights and in silico designing of new fullerene-free acceptor molecules for highly efficient and stable organic solar cells
Journal of Physics and Chemistry of Solids · 2022
Muhammad Bilal Zeshan, Nargis Sultana, Muhammad Ilyas Tariq, Saba Jamil, Muhammad Ramzan Saeed Ashraf Janjua
Read original paper ↗ ·Physicochemical insights into the rational designing of new acceptor molecules by donor bridge modifications for efficient solar cells: In silico chemistry
Journal of Physical Organic Chemistry · 2022
Muhammad Hamza Haroon, Wajiha Fatima, Muhammad Ramzan Saeed Ashraf Janjua
Read original paper ↗ ·A DFT Study of Halogen (F−, Cl−, and Br−) Encapsulated Ga12X12 (X = N, P, and As) Nanocages for Sodium-Ion Batteries
Journal of Inorganic and Organometallic Polymers and Materials · 2022
Parimala devi Duraisamy, S. Prince Makarios Paul, Praveena Gopalan, Selvarengan Paranthaman, Abiram Angamuthu
Read original paper ↗ ·Photovoltaic properties and enhancement in near-infrared light absorption capabilities of acceptor materials for organic solar cell applications: A quantum chemical perspective via DFT
Journal of Physics and Chemistry of Solids · 2022
Muhammad Ramzan Saeed Ashraf Janjua
Read original paper ↗ ·Density functional theory study of reversible hydrogen storage in monolayer beryllium hydride by decoration with boron and lithium
International Journal of Hydrogen Energy · 2022
Ali Naderizadeh, Seyyed Mahdy Baizaee, Hamideh Kahnouji
Read original paper ↗ ·Chromate ions chemisorption over the exterior surface of pristine boron nitride (B12N12) nanocage: A computational study
Inorganic Chemistry Communications · 2022
Abdul Waheed Kamran, Muhammad Zahoor, Hazrat Ali, Sikandar Khan, Hazem Abu‐Farsakh, Sajjad Ali
Read original paper ↗ ·Investigating the drug carrying ability of Al and Ga doped B12N12 nanocages for 5-fluorouracil based on DFT
New Journal of Chemistry · 2023
ShiQuan Wu, Li Li, Qi-Qi Liang, Hua-Xu Gao, De‐Yuan Hu, Tianyu Tang, Yan-Lin Tang
Read original paper ↗ ·Toward Site-Specific Interactions of nH2 (n = 1–4) with Ga12As12 Nanostructured for Hydrogen Storage Applications
Energy & Fuels · 2023
Udochukwu G. Chukwu, Hitler Louis, Henry Okon Edet, Tomsmith O. Unimuke, Praise O. Olagoke, Adedapo Sunday Adeyinka
Read original paper ↗ ·Reactivity of 2,2‐disubstituted quinazolinone towards electrophilic substitution: First in silico design to verify experimental evidence of quinazolinone‐based new organic compounds
Journal of Physical Organic Chemistry · 2023
Nargis Sultana, Muhammad Sarfraz, Sidra Akram, Umer Rashid, Syed Ali Raza Naqvi, Muhammad Ilyas Tariq, Khalid Mahmood Zia, Muhammad Ramzan Saeed Ashraf Janjua
Read original paper ↗ ·Transition Metal-Decorated Mg12O12 Nanoclusters as Biosensors and Efficient Drug Carriers for the Metformin Anticancer Drug
ACS Omega · 2023
Muhammad Nadeem Arshad, Shafia Arshad, Muhammad Kashif Majeed, Johannes Frueh, Chun Chang, Ibtsam Bilal, Shah Iram Niaz, Muhammad Shahzeb Khan, Muhammad Adeel Tariq, Muhammad Yasir Mehboob
Read original paper ↗ ·Molecular Modeling of Cu-, Ag-, and Au-Decorated Aluminum Nitride Nanotubes for Hydrogen Storage Application
ACS Applied Energy Materials · 2023
Ededet A. Eno, Hitler Louis, Precious S. Akpainyang, Onyinye Joy Ikenyirimba, Tomsmith O. Unimuke, Offiong E. Offiong, Adedapo Sunday Adeyinka
Read original paper ↗ ·Doping superalkalis on chlorine substituted coronene: Interactive design computation of new NLO materials for optoelectronics
Journal of Photochemistry and Photobiology A Chemistry · 2023
Fazilat Bano, Junaid Yaqoob, Riaz Hussain, Mohamed Bourass, Norah Saad Alhokbany, Zunaira Shafiq, Muhammad Ramzan Saeed Ashraf Janjua, Muhammad Usman Khan
Read original paper ↗ ·Enhancing hydrogen storage performance of MgH2 through the addition of BaMnO3 synthesized via solid-state method
International Journal of Hydrogen Energy · 2023
N.A. Sazelee, Nurul Amirah Ali, Muhammad Syarifuddin Yahya, Muhamad Faiz Md Din, Mohammad Ismail
Read original paper ↗ ·Metallized HOT-graphene: A novel reversible hydrogen storage medium with ultrahigh capacity
International Journal of Hydrogen Energy · 2023
Meijuan Cheng, Dongliang Chen, Rundong Chen, Weilong Liu, Qiubao Lin, Zi‐Zhong Zhu
Read original paper ↗ ·Impact of symmetry breaking on the performance of non-fullerene acceptors (NFAs) for photo and thermally stable organic solar cells (OSCs): A DFT-based interrogation and investigation
Journal of Photochemistry and Photobiology A Chemistry · 2023
Muhammad Ramzan Saeed Ashraf Janjua
Read original paper ↗ ·A DFT study on the promising hydrogen storage performance of a light metal atom-decorated ZnO monolayer
International Journal of Hydrogen Energy · 2023
Shulin Yang, Huan Yin, Gui Lei, Zhigao Lan, Zhao Wang, Huoxi Xu, Haoshuang Gu
Read original paper ↗ ·Geochemical modelling on the role of redox reactions during hydrogen underground storage in porous media
International Journal of Hydrogen Energy · 2023
S. L. Zhan, Lingping Zeng, Ahmed Zarzor Al-Yaseri, Mohammad Sarmadivaleh, Quan Xie
Read original paper ↗ ·Fueling the future: A comprehensive review of hydrogen energy systems and their challenges
International Journal of Hydrogen Energy · 2023
Thanh Tuan Le, Prabhakar Sharma, Bhaskor Jyoti Bora, Việt Dũng Trần, Thanh Hai Truong, Huu Cuong Le, Phuoc Quy Phong Nguyen
Read original paper ↗ ·Predicting benzodithiophene based donor materials with enhanced 19.09% PCE, open-circuit voltage and optoelectronic attributes for solar cell applications: Photochemical insights from DFT
Journal of Photochemistry and Photobiology A Chemistry · 2023
Muhammad Usman Khan, Faiza Shafiq, Muhammad Ramzan Saeed Ashraf Janjua, Muhammad Khalid, Junaid Yaqoob, Muhammad Arshad, Saad M. Alshehri, Rais Ahmad Khan
Read original paper ↗ ·Progress and Advances in Porous Silica‐based Scaffolds for Enhanced Solid‐state Hydrogen Storage: A Systematic Literature Review
Chemistry - An Asian Journal · 2023
Bashir Abubakar Abdulkadir, Aishah Abdul Jalil, Chin Kui Cheng, Herma Dina Setiabudi
Read original paper ↗ ·Enhancing hydrogen storage efficiency using nanomaterials
Elsevier eBooks · 2024
Beatriz Jacob Furlan, Rafael Silva Ribeiro Gonçalves, Lauber Martins, Juan Carlos Ordóñez, JOSÉ VIRIATO COELHO VARGAS, Paulo Alexandre Silveira da Silva
Read original paper ↗ ·A Highly Stable Microporous Calcium-Based MOF for C2H2/CO2 Separation with Low Regenerative Energy
Inorganic Chemistry · 2024
Lulu Zhang, Feifan Lang, Xiao‐Juan Xi, Shunxian Yin, Jiandong Pang, Wenjun Zheng, Xian‐He Bu
Read original paper ↗ ·Cycloaddition reaction of methylidyne radical with dipyrromethanol: quantum chemical insights into the formation of di(pyridin-2-yl)methanol
Spectroscopy Letters · 2024
Shipra Pandit, Manas Ranjan Dash
Read original paper ↗ ·Enhancing hydrogen adsorption through optimized magnesium dispersion on fibrous nano-silica scaffold: Kinetic and thermodynamic studies
Microporous and Mesoporous Materials · 2024
Bashir Abubakar Abdulkadir, Mohammad Ismail, Herma Dina Setiabudi
Read original paper ↗ ·First-principles investigation of Irida-graphene decorated with alkali metal for reversible hydrogen storage
Computational and Theoretical Chemistry · 2024
Lihua Yuan, Mengjia Shi, Junyan Su, Daobing Wang, Haimin Zhang, Jijun Gong, Jinyuan Ma
Read original paper ↗ ·Me–C8B5: A novel two-dimensional carbon boride as reversible hydrogen storage material with high capacity
International Journal of Hydrogen Energy · 2024
Yilin Gong, Dongliang Chen, Bangmin Guo, Sen Chen, Zi‐Zhong Zhu, Meijuan Cheng
Read original paper ↗ ·Experimental and Mathematical Investigation of Hydrogen Absorption in LaNi5 and La0.7Ce0.1Ga0.3Ni5 Compounds
Metals · 2024
Sihem Belkhiria, Abdulrahman Alsawi, Ibtissem Hraiech, Mohamed Houcine Dhaou, Abdelmajid Jemni
Read original paper ↗ ·Role of the Quantum Interactions in H2 Adsorption on Late Transition Metal Chelated Linkers of Covalent Organic Frameworks
ChemPhysChem · 2024
Himani Joshi, Srimanta Pakhira
Read original paper ↗ ·Hydrogen adsorption by borophene-metal (Li–Cs): A DFT study
Materials Today Communications · 2024
Marisol Ibarra‐Rodríguez, Paul P Horley, R. García, Mario Sánchez
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
Vijay Singh, Divyanshi Shukla, Apoorva Dwivedi, D.D. Dubey, Sugriva Nath Tiwari, Said Ali Hamad Vuai, Anoop Kumar Pandey
Read original paper ↗ ·Highlighting the Potential of Synergistic Cu–Pt Single-Atom Alloy Sub-nanoclusters for Enhanced H2 Adsorption: A DFT Investigation
ACS Nanoscience Au · 2024
João Paulo Cerqueira Felix, Wanderson Souza Araújo, João Marcos T. Palheta, Jônatas Favotto Dalmedico, Fabiano Pereira de Oliveira, Alexandre Cavalheiro Dias, Diego Guedes‐Sobrinho, Celso R. C. Rêgo, Renato L. T. Parreira, Maurício J. Piotrowski
Read original paper ↗ ·Increasing the local electron density of carbons for enhanced O 2 activation at room temperature
Physical Chemistry Chemical Physics · 2025
Yukun Pan, Hai Xu, Lekang Cui, Zhiqiang Zhao, Wennan Du, Jiayuan Ye, Bo Niu, Yayun Zhang, Donghui Long
Read original paper ↗ ·Smart design of phenanthrene-based organic photovoltaics using machine learning
New Journal of Chemistry · 2025
Hussein Ali Kadhim Kyhoiesh, Azal S. Waheeb, Ashraf Y. Elnaggar, Mustafa Al-Khafaji, Islam H. El Azab, Mohamed El Khalil Med Mahmoud, Mohammed F. Alomari, Zainab Ahmed Abass
Read original paper ↗ ·Hydrogen encapsulation properties of heteroatoms doped fullerenes: A DFT study for potential hydrogen storage application
Diamond and Related Materials · 2025
Idongesit Justina Mbonu, Musa Runde, Destiny E. Charlie, Karwan Wasman Qadir
Read original paper ↗ ·Single-Step Ethylene Purification and MTO Product Separation in a Nitrogen-Rich Microporous Metal–Organic Framework
Inorganic Chemistry · 2025
Xinyu Ding, Wei Wang, Suer Guo, Shangyu Wang, Meng Chen, Xingge He, Haitian Zhao, Junyang Jiang, Yu Wang, Yuxiang Liu, Ranran He, Li-Wei Han, Mingxing Zhang
Read original paper ↗ ·First principle study on the physical properties of ternary hydride perovskites XRhH3 (X=Li, Na, K and Rb) as hydrogen storage materials
International Journal of Hydrogen Energy · 2025
Yifei Du, Ruijie Song, Shanjun Chen, Yan Chen, Shijie Zhang, Weibin Zhang
Read original paper ↗ ·Metal-cluster (Be, Sc, Ti) decorated C24 nanocages and their hydrogen storage performance
Carbon Trends · 2025
K.B. Nerkar, Poonam Parkar, Ajay Chaudhari
Read original paper ↗ ·Hydrogen sensing and storage on the metal-complexes of calix[4]arene derivative: A combinatorial study on density functional theory, perturbation theory and molecular dynamics
International Journal of Hydrogen Energy · 2025
Numan Yüksel, Mehmet Ferdi Fellah
Read original paper ↗ ·Carbon Materials for Hydrogen Storage: A Bibliometric Analysis on Current Trends and Future Prospects
Environmental Quality Management · 2025
Mohammed Faraj Saeid, Bashir Abubakar Abdulkadir, Muhammad Ashraf Fauzi, Herma Dina Setiabudi
Read original paper ↗ ·Calcium-decorated boron-carbide T-graphene nanocage for hydrogen storage: A DFT study
Journal of Physics and Chemistry of Solids · 2025
Imran Hasan, Suranjana V. Mayani, Suhas Ballal, Abhayveer Singh, Shaker Al-Hasnaawei, Thangavelu Krithiga, Subhashree Ray, Kamal Kant Joshi
Read original paper ↗ ·First Example of Alkali Metal (Na, K, Li) Encapsulated Zn12Se12Nanoclusters as Efficient Hydrogen Storage Materials: A DFT-D3 Study for Sustainable Hydrogen Storage Solutions
Journal of Computational Biophysics and Chemistry · 2025
Nora Hamad Al‐Shaalan, Muhammad Usman Khan, Sehar Nadeem, Abida Anwar, Muhammad Ramzan Saeed Ashraf Janjua, Amjad Hussain, Mohammed A. Amin
Read original paper ↗ ·Energy performance evaluation and life cycle assessment on a novel hydrogen storage system with cryo-adsorption approach using MOF
Chemical Engineering Journal · 2025
Kaiyin Yang, Zhuohang Zhang, Xinyan Zhang, Qin Wang, Xinyue Hao, Gongran Ye, Jielin Luo, Hongxing Yang
Read original paper ↗ ·The Computational Study of Optoelectronic Properties of Perylene Diimide and Nucleotide Supramolecular Complex (GMP:PDI)
The Journal of Physical Chemistry A · 2025
Ali Raza Ayub, Karim Youssef Nabat, Salba, Javed Iqbal M, Hui Li
Read original paper ↗ ·Artificial Intelligence in Organic Photovoltaics: Predicting Power Conversion Efficiency From the Molecular Chemical Structure of (Donor/Acceptor) Pairs
Engineering Reports · 2025
Khoukha Khoussa, Larbi Boubchir, Patrick Lévêque
Read original paper ↗ ·Effect of transition metal on the physical and hydrogen storage properties of the dynamically stable novel ARhH3 (A = Mg, Ca, and Sr) hydrides for solid-state hydrogen storage application: A DFT and AIMD study
Fuel Processing Technology · 2025
Md. Rabbi Talukder, Md. Rasidul Islam
Read original paper ↗ ·