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Termolecular Eley–Rideal pathway for catalytic oxidation of nitric oxide on [Pt2]0,± dimers using O2 Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-05-11 Nishant Biswakarma, Plaban Jyoti Sarma, Shilpa Neog, Priyanka Dutta, Dikshita Dowerah, Satyajit Dey Baruah, Nand Kishor Gour, Ramesh Chandra Deka
A comprehensive density functional theory (DFT) investigation of the catalytic oxidation of NO to NO2 on neutral and charged [Pt2]0,± dimers has been considered employing M06L/def2TZVP level of theory. Single as well as co‐adsorption energies of NO and O2 molecules suggest that the traditional Langmuir Hinshelwood (LH) mechanism and less explored termolecular Eley–Rideal (TER) and termolecular Langmuir
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Quantum states and static field ionization of a cylindrical confined hydrogen atom: A diffusion Monte Carlo study Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-05-11 Gaia Micca Longo, Savino Longo
In this article, the diffusion Monte Carlo (DMC) method is applied to the study of the quantum states of a hydrogen atom confined into a cylindrical potential well. We present an independent reproduction of previous studies based on different methods, in particular the energy eigenvalues for ground and selected excited states and the polarizability of the ground state, both for finite and infinite
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Effects of sulfur‐ and Fe‐deficient defects on the decomposition of hydrogen peroxide H2O2 on pyrite surface Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-05-10 Xinglong Feng, Yuqiong Li, Baolong Luo, Yingchao Liu, Jianhua Chen
There is still a lack of research on the effect of the S and Fe vacancy on the adsorption mechanism of peroxide (H2O2) on the pyrite surface. In this work, the adsorption of H2O2 molecules on the perfect and defective pyrite surface is simulated based on density functional theory (DFT). The results indicated that the adsorption energy of H2O2 molecules on the S‐vacancy surface is relatively lower than
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The Euler Sombor index of a graph Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-05-04 Zikai Tang, Yunping Li, Hanyuan Deng
A novel geometric method is proposed for constructing vertex‐degree‐based molecular structure descriptors, which is the perimeter of an ellipse whose focal points represent the degree‐point and its dual‐point of a pair of adjacent vertices in a graph . We first analyze the chemical applicability of this elliptic Sombor index, and then establish its mathematical properties and determine the extremal
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QSPR analysis of anti‐asthmatic drugs using some new distance‐based topological indices: A comparative study Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-05-04 Deepa Balasubramaniyan, Natarajan Chidambaram, Vignesh Ravi, Muhammad Kamran Siddiqui
Asthma is a widespread disease that has affected more than 300 million people worldwide. There is no efficient or preventive treatment for this disease yet. Drug scientists are striving hard to discover a variety of medicines that can treat asthma effectively. Quantitative structure‐property relationship (QSPR) analysis of drugs used in the treatment of a specific disease through topological descriptors
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Insights into the DFT‐computed electronic and optical properties of binary and doped: Selenide for optoelectronic applications Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-05-04 Muhammad Aamer, Qaiser Rafiq, Sardar Sikandar Hayat, Muhammad Tahir Khan, Sikander Azam, Munirah D. Albaqami, Saikh Mohammad
This study investigates the alterations in structural, electronic, and optical characteristics of ZnSe1−x Inx (x = 0%, 12.5%, 25%) employing the framework of density functional theory (DFT), utilizing generalized gradient approximation (GGA) in conjunction with the full‐potential linearized augmented plane wave (FP‐LAPW) approach. The findings reveal that pure ZnSe exhibits a direct bandgap of 1.79
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Preparation and photocatalytic properties of Bi2WO6/Ag/ZnO composite nanomaterials Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-05-04 Chong Tan, Yuhong Yin, Jinlong Zuo, Junsheng Li
Photocatalysis leverages light energy for chemical transformations, presenting an environmentally friendly approach to mitigating pollution. We have developed Bi2WO6/Ag/ZnO composite nanomaterials that demonstrate enhanced photocatalytic efficiency. These nanomaterials have been characterized through advanced techniques such as x‐ray diffraction and x‐ray photoelectron spectroscopy. A key challenge
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Density functional theory study on interatomic forces and electronic properties of ConMoP(n = 1 ~ 5) cluster Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-04-30 Tinghui Wu, Zhigang Fang, Li'e Liu, Jingli Song, Jia Song
To delve into the microscopic property variations of the ConMoP(n = 1 ~ 5) cluster, this study employs density functional theory at the B3LYP/def2‐TZVP quantum chemistry level. The paper conducts a comprehensive theoretical analysis of the clusters, examining parameters such as bond lengths, bond angles, electronic localization function (ELF), interaction region indicator function (IRI), independent
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Theoretical insight into electrochemical nitrate reduction on transition metal iron doped graphdiyne Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-04-27 Shuyi Xie, Wenqi Ruan, Qianqian Liu, Yongfan Zhang, Xiangyu Guo, Kaining Ding
Production of ammonia (NH3) by electrocatalytic reduction of nitrate (NO3RR) not only eliminates harmful pollution, but also provides a way to reduce the energy consumption associated with predominated Haber‐Bosch process. However, realization of this process still faces many challenges because of the complexity of the reaction mechanism. Here we investigated the catalytic activity and selectivity
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Not fully twisted, not fully planar, but intermediate torsions for ideal chromophore design: A computational study on p‐phenylene bridged pyridinium phenolate betaines Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-04-27 Sanyasi Sitha
This contribution reports extensive studies on structure–property correlations of two isoelectronic betaine metamers (positional isomers). These zwitterions differ from each other with respect to bonding modes of pyridinium acceptors (Reichardt's mode: through N‐atom versus Brooker's mode: through C‐atom) with the p‐phenylene bridged phenolate donors. Various quantum chemical methodologies are used
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Exploring structural, optoelectronic, and thermoelectric properties of SrCaGe and SrCaSn half Heusler compounds Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-04-27 D. Bahara, Samah Al‐Qaisi, Boumaza Akila, Ashim Dutta, T. Mundad, Ayman S. Alofi, Youssef Bakkour
Making products that are affordable, environmentally friendly, and energy‐efficient is the main objective of modern production. The objective of this research is to discover compounds that meet these parameters. The full‐potential, linearized augmented plane wave program (FP LAPW) offered by Wien2K was used to examine the structural, optical, electrical, and transport aspects of SrCaGe and SrCaSn Half‐Heusler
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Investigating the catalytic activity of Mgn (n = 4–8) clusters for the hydrogen evolution reaction using density functional theory Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-04-27 Jing Jiang, Shunping Shi, Xiaofeng Zhao, Zhanjiang Duan, Jiabao Hu, Leilei Tang, Ruixiao Yang, Jing Yang
To efficiently desorb H2, pure Mgn (n = 4–8) clusters were chosen for the hydrogen evolution reaction with H2O. At the PBE0/def2‐TZVP level and the PBE0‐D3/def2‐TZVP level, the lowest energy structures of Mgn (n = 4–8) clusters and the most stable structures of Mgn@H2O (n = 4–8) complexes were searched in the local region. The transition state was predicted, and then the hydrogen evolution reaction
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Chemical applicability and curvilinear regression models of vertex‐degree‐based topological index: Elliptic Sombor index Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-04-27 M. C. Shanmukha, A. Usha, V. R. Kulli, K. C. Shilpa
Chemical graph theory facilitates different tools that have significant applications in drug design and development. Recently Gutman et al., introduced a novel vertex‐degree‐based topological index called elliptic Sombor index and its application through geometric approach. This article focuses on chemical applicability of elliptic Sombor index through regression models using 22 benzenoid hydrocarbons
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Deoxygenation reactions of nitrous oxide assisted by oriented external electric field Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-04-27 Ming‐Xia Zhang, Jun Li, Hao Lei, Jia‐Hui Chen, Peng‐Yang Sun, Meng‐Ting Yao, Lin Liu, Jia Guo
Due largely to the high stability and the potential ozone‐depleting, the transformation of greenhouse gas nitrous oxide has gained much attentions. In present paper, a new insight into the deoxygenation of nitrous oxide with silane was reported by using oriented external electric field (OEEF) as a catalytic strategy. When the OEEF was employed, the reaction barrier of deoxygenation was marvelously
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Rovibrational calculations without model Hamiltonians: The infrared and microwave spectra of thiopropynal Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-04-27 Subhasish Das, Guntram Rauhut
Rovibrational configuration interaction theory has been used to study the rotational spectrum and low lying rovibrational states of thiopropynal, a molecule, which has recently been detected in an interstellar cloud. Geometrical parameters, fundamental vibrational transitions and spectroscopic constants are also provided. All calculations rely on an ‐mode representation of the multidimensional potential
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Evaluation of novel pyridoxal isonicotinoyl hydrazone (PIH) derivatives as potential anti‐tuberculosis agents: An in silico investigation Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-04-27 Md. Shamim Hossain, Sanaa S. Al Abbad, Zainab H. A. Alsunaidi, Shofiur Rahman, Abdullah N. Alodhayb, Md. Mainul Hossain, Raymond A. Poirier, Kabir M. Uddin
This investigation employed computational methodologies to assess the therapeutic potential of derivatives (1–16) of pyridoxal isonicotinoyl hydrazone (PIH) as potential treatments for tuberculosis. Various computational techniques, including molecular dynamics simulation, molecular docking, density functional theory, and global chemical descriptors, were employed to analyze the interactions between
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Extended improved multiparameter exponential‐type potential energy function for diatomic molecules Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-04-15 Deyu Kang, Qunchao Fan, Zhixiang Fan, Huidong Li, Jia Fu
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A DFT calculation of electronic structures, magnetic, and thermoelectric properties of the new equiatomic quaternary Heusler alloy RuTiCrSi Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-04-12 Samiha Dergal, Samah Al‐Qaisi, Habib Rached, Abdellah Ouerdane
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Theoretical designs of ORR/OER single‐atom catalysts TM@Ti2CT2 (T = O, S, Cl) Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-04-12 Pengcheng Shen, Jice Li, Zhizhao Zhang, Hui Liu, LiMin Liang, Cong Chen, Ying Li
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The g‐ZnO/Hf2CO2 vdW heterostructure: A novel two‐dimensional material for sunlight‐driven photocatalytic water splitting Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-04-12 Feng Miao, Jianling Zhao, Huiran Li, Junyu Li, Shiquan Feng
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DFT study of the half‐metallic variant perovskites A2OsX6 (A = Rb/Cs; X = Cl/Br) for spintronic and thermoelectric applications Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-04-09 Rehan Ullah, Muhammad Faizan, Shah Haidar Khan
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A computational investigation on the photochemistry of the popular spin‐trap agent N‐tert‐butyl‐α‐phenylnitrone (PBN) and thermal isomerization pathways of its photoproduct oxaziridine Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-04-05 Rajeshwari Nikam, Anjan Chattopadhyay
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Topological characterizations on hexagonal and rectangular tessellations of antikekulenes and its computed spectral, nuclear magnetic resonance and electron spin resonance characterizations Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-04-04 S. Prabhu, M. Arulperumjothi, V. Manimozhi, Krishnan Balasubramanian
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Electrophilic descriptor from third‐order Taylor expansion: The role of hyperhardness Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-04-04 Said Fernando Figueredo, María Alejandra Quintero
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First‐principles calculations to investigate structural, electronic, optical, and transport properties of half‐Heusler VFeZ (Z = N and P) compounds Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-04-04 Perpetua Wanjiru Muchiri, M. Agouri, Sahar Abdeen Mohamed, A. Abbassi, S. Taj, B. Manaut, Ashim Dutta, Junaid Khan, T. Mundad, Youssef Bakkour, Murefah mana Al‐Anazy
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Ab initio investigation of potential energy curves of He2, He2+, and extrapolation by the machine learning method Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-03-27 Shaofeng Xu, Aijiang Lu, Xiaoxia Zhong, Ying Guo, Jianjun Shi
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Tailoring the donor moieties in TPA‐based organic dyes for efficient photovoltaic, optical and nonlinear optical response properties Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-03-23 Shamsa Bibi, Aamna Imtiaz, Shabbir Muhammad, Shafiq urRehman, Aijaz Rasool Chaudhry, Abdullah G. Al‐Sehemi, Bakhet Ahmad Alqurashy, Mazhar Amjad Gilani
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Towards universal substituent constants: Parameterizing bond critical point properties with electronegativity descriptors Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-03-23 Kevin Lefrancois‐Gagnon, Robert Mawhinney
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A theoretical study of the electronic properties of hydrogenated spherical‐like SiC quantum dots with C‐rich and Si‐rich compositions Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-03-14 Miguel Ojeda‐Martínez, Saravana Prakash Thirumuruganandham, Alejandro Trejo Baños, José Luis Cuevas Figueroa
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Impact of end-capped engineering on the optoelectronic characteristics of pyrene-based non-fullerene acceptors for organic photovoltaics Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-03-05 Qundeel, Muhammad Adnan, Riaz Hussain, Rao Aqil Shehzad, Shabbir Muhammad, Ghulam Mustafa, Zobia Irshad
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First‐principles studies on physical properties for new half‐metallic perovskites AFeO3 (A = Ca, Sr, Ba): Spintronics and energy harvesting applications Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-03-04 Nazia Erum, Ramesh Sharma, Javed Ahmad, Zubair Ahmad, Ali S. Alshomrany, N. Sfina
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Enhanced mechanical, optoelectronic and thermoelectric properties of binary CdO by under pressure: An ab initio study Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-02-24 Nazia Erum, Ramesh Sharma, Nadia Anwar, Samah Al‐Qaisi, Murefah mana Al‐Anazy, El Sayed Yousef
This manuscript presents, under the effect of different pressures (0–60 GPa), the structural, mechanical, electronic, optical, and thermoelectric properties of CdO with NaCl type structure by using the FP‐LAPW (Full Potential Linearized Augmented Plane Wave method) with Generalized Gradient Approximation (GGA) whose basis is the Density Functional Theory (DFT). PBE‐GGA was used to compute the structural
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GPU acceleration of many‐body perturbation theory methods in MOLGW with OpenACC Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-02-22 Young‐Moo Byun, Jejoong Yoo
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Tunable third-order NLO properties of acene derivatives with molecular structural modification Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-02-13 Jia Wei, Junyi Yang, Linpo Yang, Yuanzuo Li, Yinglin Song
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Exploring the co-activity of FDA approved drug gemcitabine and docetaxel for enhanced anti-breast cancer activity: DFT, docking, molecular dynamics simulation and pharmacophore studies Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-02-13 Sureba Sukumaran, Azar Zochedh, Kaliraj Chandran, Asath Bahadur Sultan, Thandavarayan Kathiresan
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The confined helium atom: An information–theoretic approach Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-02-09 C. R. Estañón, H. E. Montgomery, J. C. Angulo, N. Aquino
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DFT study on the effects of substituents on the structure and properties of dithiophosphate collectors Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-02-10 Mingyuan Ding, Yingchao Liu, Jianhua Chen, Yuqiong Li
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Influence of molecular orientation on the photodissociation process of LiH molecules Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-02-04 Yan Yan, Hong-Ru Liu, Zhu-Ying Sheng, Peng-Fei Cui, Jie Yu, Shuo Chai
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Insight into hydration inhibition mechanism of amino trimethylene phosphonic acid on tricalcium silicate from first-principles calculations Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-02-01 Yue Zhang, Zhaorui Xin, Zhiheng Ding, Pan Wang, Muhan Wang, Xinpeng Wang, Qingqing Xu, Jing Xu, Zhongjuan Li, Jing Guan, Dongshuai Hou
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Insights into the binding mechanism of 2,5-substituted 4-pyrone derivatives as therapeutic agents for fused dimeric interactions: A computational study using QTAIM, dynamics and docking simulations of protein–ligand complexes Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-01-25 Attar Kubaib, N. Nadeem Afroze, Predhanekar Mohamed Imran, Prabu Natarajan, Devipriya Balu, Anjum Ansari
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Benzo-bisimidazole based nanosheets having porphyrin like internal core with high second order nonlinear optical response: A theoretical perspective Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-01-25 Rajneesh Kumar, Ajeet Singh
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The interface effect on the lithiation of silicon/graphene composites: The first principles study Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-01-25 M. Wang, C. X. Yang, X. Y. Leng, Y. Chen, S. B. Yang, W. Li, W. Hong, Y. Xu
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Structural, electronic, and optical properties of Cd-halide-based inorganic LiCdX3 (X = F, Cl) perovskites for photovoltaic applications: A density functional theory study Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-01-25 Muhammad Usman Ghani, Muhammad Sagir, Muhammad Bilal Tahir, Sami Ullah, Mohammed Ali Assiri
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Evaluation of the electronic density at critical points of hydrogen bonds: PM7 a good alternative to ab-initio methods Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-01-22 Luis Soriano-Agueda
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Comparative study of GQ and QG indices as potentially favorable molecular descriptors Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-01-22 Virendra Kumar, Shibsankar Das
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Density functional study on highly energetic organic azides with empirical formula Cn(N3)m Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-01-22 Tnu Mahajan, Gaurav Bhargava, Hitesh Sharma
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Magnetic and thermoelectric properties of REMoN3 (RE = La, Ce, Pr, Nd, and Sm): A first-principles study Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-01-22 Saeed Ul Haq, Raz Muhammad, Afaf Khadr Alqorashi, Muhammad Shafiullah, Amir Sohail, Amel Laref, Muhammad Faizan
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Thermoelectric properties of two-dimensional ternary transition metal nitrides HfNF Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-01-22 Zi-Meng Zhang, Wen-Li Chang, Zi-Qi Sun, Xin-Huan He, Ji-Long Zhang, Xiao-Ping Wei, Xiaoma Tao
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Modulating opto-electronic and magnetic responses of Mo- and Zn-adsorbed LiNbO3 (1 1 1) surface for advanced energy harvesting applications: A comprehensive study Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-01-11 Qaiser Rafiq, Muhammad Tahir Khan, Sikander Azam, Amin ur Rahman, Sardar Sikandar Hayat, Yousef Mohammed Alanazi, Syed Sheraz Ahmad
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Origin of semiconductor and half-metallic behaviors in the perovskite materials RbXF3 (X = Co, Mn, Fe or V): A GGA + U approach Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-01-11 Samira Idrissi, Abderrahim Jabar, Lahoucine Bahmad
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Geometric approach to vertex-degree-based topological indices–Elliptic Sombor index, theory and application Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-01-11 Ivan Gutman, Boris Furtula, Mert Sinan Oz
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From the single-structure to the multipath approaches: The reactions of the 2-pentanone with H radical Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-01-12 Maiara Oliveira Passos, Tiago Vinicius Alves
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Adsorption ability of Ga5N10 nanomaterial for removing metal ions contamination from drinking water by DFT Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-01-12 Fatemeh Mollaamin, Majid Monajjemi
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On distance dependent entropy measures of poly propylene imine and zinc porphyrin dendrimers Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-01-05 Jiao Wei, Asfand Fahad, Ali Raza, Priya Shabir, Abdu Alameri