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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
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The minimal chemical tree for the difference between geometric–arithmetic and Randić indices Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-01-05 Sourav Mondal, Kinkar Chandra Das, Da-yeon Huh
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Cn, CnH and their anions: Quest for linearity with n≤8 even versus odd, and beyond Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-01-04 A. J. C. Varandas
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Stereochemical and NMR computational study of some natural dimeric bisindole alkaloids Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-01-05 Dmitry A. Grigoriev, Valentin A. Semenov, Luc Angenot, Leonid B. Krivdin
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The nature of the N?O bond in amine oxides Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-01-05 Danilo Eduardo Martins, Sérgio E. Galembeck
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DFT investigation on detonation properties and sensitivities of bridged triazolo[4,5-d]pyridazine based energetic materials Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-01-05 Yao Shengnan, Bai Shaochuan, Jin Xinghui, Zhou Jianhua, Hu Bingcheng
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The study of electronic and optical properties of ZnO/MoS2 and its vacancy heterostructures by first principles Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-01-05 Xiao Wang, Hongyu Zhang, Wen Yu
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Binding interactions of EDCs to human estrogen-related receptor gamma deciphered by multiple molecular dynamics and energy calculations Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-01-04 Jiawen Yang, Lin Chen, Xu Huang, Bing Zhao, Ruige Wang
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Comparative analysis of modified reverse degree topological indices for certain carbon nanosheets using entropy measures and multi criteria decision-making analysis Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-01-04 A. R. Abul Kalaam, A. Berin Greeni
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Correction to “Quantum computational quantification of protein–ligand interactions” Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-01-04
Kirsopp, J. J. M., Di Paola, C., Manrique, D. Z., Krompiec, M., Greene-Diniz, G., Guba, W., Meyder, A., Wolf, D., Strahm, M., Muñoz Ramo, D., Int. J. Quantum Chem. 2022, 122(22), e26975. In the paragraph 2.2 of the “Methods” section, the Equation (3): mij=Ebind(i)(P¯i,Wi)−Ebind(j)(P¯j,Wj)=E(W¯,L˜i)−E(W¯,L˜j)+E(P¯i,Wi,L¯i)−E(P¯j,Wj,L¯j) and Equation (4): mij(r)=Ebind(i)(P¯r,Wr)−Ebind(j)(P¯r
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Some novel neighborhood degree sum-based versus degree-based topological indices in QSPR analysis of alkanes from n-butane to nonanes Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-01-04 Monjit Chamua, Jibonjyoti Buragohain, A. Bharali
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A failure of double hybrid density functional method: Out-of-plane bending vibrations for the carbon-carbon double-bonded molecules Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-01-04 Lalitha Ravichandran
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QSAR studies of quinoline alkaloids camptothecin derivatives for prediction anticancer activity using linear and nonlinear methods Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-01-04 Shahaboddin Mohebbi, Fatemeh Shafiei, Tahereh Momeni Isfahani, Mehdi Ahmadi Sabegh
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Enhanced optoelectronic properties with aromatic bridges: A computational study on N-methyl pyridinium and phenolate types of push-pull zwitterions Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-01-04 Divya Pant, Sanyasi Sitha
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Theoretical research on Pd cluster catalysts for the direct dehydrogenation of propane to propylene Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-01-04 Chun Wang, Lihua Kang
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Theoretical study on initial decomposition paths of energetic materials featuring RDX ring Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-01-04 Fangjian Shang, Yanlin Shi, Caifeng Wang, Huaxin Liu, Meiheng Lv
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Reactions of gas phase amino acids with the prevailing radicals in biomass thermal treatments Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-01-04 Mubarak Al-Kwradi, Mohammednoor Altarawneh
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Structural connectivity of 18-Crown-6/H+/L-tryptophan noncovalent complexes in gas phase and in solution: Delineating host–guest–solvent interactions in solution from gas phase structures Int. J. Quantum Chem. (IF 2.2) Pub Date : 2024-01-04 Young-Ho Oh, Han Bin Oh, Sungyul Lee