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High switching characteristics and sensing-performance improvement of two-dimensional MN4 (M = Be, Mg, Ga) monolayer based nanodevices Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-04-24 Luzhen Xie, Songbo Xiong, Lujie Ying, Guanghui Zhou, Tong Chen
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Boron-nitride nanostructures for the detection of harmful gases (CO, CO2, H2S, N2O, and SO2) Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-04-21 Luz Palomino-Asencio, Erwin García-Hernández, Ehsan Shakerzadeh, Ernesto Chigo-Anota
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Self-assembled crown ether (15CR5) with alkaline earth metals to stimulate nonlinear optical properties: The comprehensive study by silico technique Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-04-20 Qasim Ali, Haiqa Javed, Muhammad Ismaeel, Ali Raza Ayub, H.M. Asif Javed, Javed Iqbal, Muhammad Shabir Mahr
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GeSe nanoclusters as potential drug delivery agent for anti-cancer drugs: First-principles study Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-04-20 Hazem Abdelsalam, Mahmoud A.S. Sakr, Omar H. Abd-Elkader, Yushen Liu, Qinfang Zhang
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Donor effect on the B ← N dative bond directed dye sensitized solar cell application Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-04-18 Anil Kumar Behera, Preeti Nanda Sahu, Rahul Shukla, Anik Sen
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Theoretical study of hydrogen storage in Li-decorated Al12N12 clusters Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-04-18 Juan Zhang, Pengtang Qi, Xiaoping Zheng
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Effect of substitution on thermal decomposition of formaldehyde: A theoretical study Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-04-17 Nitin R. Gulvi, Purav M. Badani
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Revealing patterns in Be12O12-metal nanocages as a nitrosourea drug delivery system: DFT, SERS, solvent effects and the role of periods and groups Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-04-16 Jamelah S. Al-Otaibi, Fowzia S. Alamro, Aljawhara H. Almugrin, Y.Sheena Mary, Y.Shyma Mary, Deepthi S. Rajendran Nair
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DFT/TDDFT studies on carbazole-antipyrine Schiff base organic dyes containing different πi-spacer for DSSCs applications Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-04-12 Yanjun Wang, Haoyang Zhang, Guodong Tang, Jianying Zhao
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Shedding light on the strength, nature, and cooperativity/anti-cooperativity between intermolecular H…N hydrogen and Cl…C halogen bonds in the competitive binary and ternary complexes Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-04-12 Saeedreza Emamian, Majid Salami, Seyed Javad Hosseini
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Insights into the electronic, optical, and catalytic properties of finite biphenylene nanoribbons: First-principles study Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-04-10 Hazem Abdelsalam, Omar H. Abd-Elkader, Mahmoud A.S. Sakr, Ghada M Abdelrazek, Yushen Liu, Qinfang Zhang
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Prediction of Anti-Corrosion performance of new triazole derivatives via Machine learning Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-04-08 Muhamad Akrom, Supriadi Rustad, Hermawan Kresno Dipojono
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Insights into neodymium interaction with carboxylate-graphene-like support in presence of nitrate: A comparative DFT investigation Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-04-05 Nasser AL-Hamdani, Giorgio De Luca, Dipendu Saha
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Isomeric forms of 1,4-dioxane in a microsolvation environment Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-04-04 Fatime Mine Balcı, Nevin Uras-Aytemiz
This study involves, for the first time, the comparative investigation of intermolecular interactions of the chair, 1,4 twist-boat, and 2,5 twist-boat conformations of 1,4-dioxane molecule within a microsolvation environment. In this context, the hydrogen bonding properties of binary, ternary and quaternary complexes involving the chair, 1,4 twist-boat, and 2,5 twist-boat conformations of the 1,4-dioxane
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Effects of chlorine and nitro groups on the crystal structure of novel 4-quinolinone derivatives from sulfonamide chalcone Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-04-03 Ricardo R. Ternavisk, Jean M.F. Custodio, Giulio D.C. D'Oliveira, Caridad N. Perez, Igor D. Borges, Paulo Henrique Silva, Allen G. Oliver, Hamilton B. Napolitano, Ademir J. Camargo
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Niobium doped MoS2 with double S vacancy defects as gas sensing materials for sulfur-containing gas molecules: A first-principle investigation Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-04-03 Jijun Ding, Lincheng Miao, Haixia Chen, Kewei Gao, Junyi Fan, Haiwei Fu
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Evaluate the potential of BC3 nanosheet in the recognition Methamphetamine drug concentration in the human body: Insights from simulation in the field of medicine Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-04-02 Khalid Mujasam Batoo, Uday Abdul-Reda Hussein, Amjed Qasim Mohammed, Ahmed Ahmed Ibrahim, Bouchaib Zazoum, Nawfal Yousif Jamil, Nooruldeen Ali Abdulhussein, Montather F. Ramadan, Usama Kadem Radi, Ahmed Ali Ami, Saeb Jasim Al-Shuwaili, Ahmed Elawady, Xin Hong
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A DFT-Based quantum analysis of Optimizing B3O3 as a Melphalan nanocarrier for cancer therapy Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-04-01 Salba, Fatima Afzal, Ali Raza Ayub, Saher Mubeen Arshed, Anee Taj, Karim Youssef Nabat, Hira Hamid, Javed Iqbal
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Evaluating the impact of structural and rotational isomerization, as well as halogenation, on Y18 and Y18-ID small molecule acceptors: A DFT and TD-DFT study Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-04-01 Z.N. Cisneros-García, R.A. Guirado-López, J.G. Rodríguez-Zavala, J.G. Facio-Muñoz
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Adsorption of SF6 decomposition gases (H2S, SO2 and SOF2) on TM (Pd and Pt) modified monolayer ZrS2: A DFT study Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-04-01 Sirun Tan, Maoqiang Bi, Shaolan Lei, Xiaorong He, Xiaoqian Hu, Juan He, Tianyan Jiang
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Molecular dynamics simulations to evaluate the decomposition properties of methane hydrate under different thermodynamic conditions Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-04-01 Yanxiao Hei, Zilong Liu, Di Shi, Xin Wang, Xiaoliang Sun, Wenxiu Leng, Xue Li
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Computational analysis of anionic dyes adsorption on the kaolinite (001) surface: Combination of quantum chemical calculations and molecular simulation methods Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-04-01 Otheman Amrhar, Ahmed El Yacoubi
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A study of thermodynamic and transport properties of Novichok agents (A230, A232, A234) via molecular dynamics simulations: Insights into Mirzayanov's proposed structures Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-30 Michail Chalaris, Antonios Koufou
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Retraction notice to “Toxic hydrazoic acid vapor detection and adsorption by different metal-decorated BN nanotubes: A first-principles study” [Comput. Theor. Chem. 1212 (2022) 113721] Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-29 Saade Abdalkareem Jasim, Moaed E. Al-Gazally, Maria Jade Catalan Opulencia, Mustafa M. Kadhim, Ahmed B. Mahdi, Ali Thaeer Hammid, Abdol Ghaffar Ebadi
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Retraction notice to “Study the role of MgONTs on adsorption and detection of carbon dioxide: first-principles density calculations” [Comput. and Theor. Chem. 1208 (2022) 113572] Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-29 Yan Cao, Zahra Rostami, Roya Ahmadi, Seyedeh Bahareh Azimi, Mohsen Mohammad Raei Nayini, Mohammad Javed Ansari, Maryam Derakhshandeh
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Retraction notice to “Application of Ca12O12 nanocage for detection of aluminum phosphide molecule: First-principles investigation” [Comput. Theor. Chem. 1209 (2022) 113615 Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-29 Saade Abdalkareem Jasim, Marwah Suliman Maashi, Mustafa M. Kadhim, Lakshmi Thangavelu, Bashar S. Bashar, Yassine Riadi, Ali Mohamadi
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Influence of external electric field on properties of Cyclotriparaphenyl[6]carbon Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-29 Xin Chen, Xiao-wu Liu
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ZnS and CdS counterparts of biphenylene lattice: A density functional theory prediction Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-29 José A.S. Laranjeira, Yusuf Z. Abdullahi, Fatih Ersan, Julio R. Sambrano
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First-Principles prediction of the structural stability, optoelectronic, magnetic properties and mechanical response of olivine type LiMPO4 (M = Ni, Cu) phosphate materials for energy storage applications Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-29 Mushahid Hussain Shah, R.M. Arif Khalil, Muhammad Usman, Muhammad Iqbal Hussain, Fayyaz Hussain, Munirah D. Albaqami, Saikh Mohammad, Jamal Abdul Nasir
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Doped BC2NNTs with gallium: A new sensor to detect the presence of ozone gas in the gaseous environment Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-28 Vahid Moeini, Abdol Hossein Masoudi Gazi
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Solvation effects on the excitation dynamics, structural and photorelaxation, quantum chemical investigation, and photophysical properties of 2D p-expanded quinoidal terthiophene (2DQTTs): Outlook from Ab-initio calculations Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-26 Thomas O. Magu, Terkumbur E. Gber, Rasaq A. Adams, MaryAnn A. Odume, Sunday S. Ikiensikimama
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Band gap and optical property modulation under pressure in vacancy-ordered double perovskite Cs[formula omitted]SeCl[formula omitted] Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-24 Nasrin Afroz Nipa, Al Mojahid Afridi, Mohammad Abdur Rashid
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A comparative study of second order Non-linear optical crystals derived from chloro- and dichloro- aniline Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-24 M. Neela, B. Premalatha, P. Punitha
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A theoretical approach to the corrosion inhibition of iron in acidic solution by a green formulation derived from Nigella sativa L seeds oil Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-22 Mohamed Chellouli, M'hamed Touil, Mohamed Berradi, Najoua Labjar, Abderrahim El Bachiri, Mohamed Choukairi, Maria Pia Casaletto
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Valuable insights into the structural, electronic, and aromaticity aspects of azulene and its monophospha-derivatives Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-20 Niayesh Hajialiakbari, Hamid Seaidian, Zohreh Mirjafary, Javad Mokhtari
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The influence of Hf (IV) metal chelation on the charge transfer and optoelectronic characteristics of Piceatannol as potential organic semiconductors: A theoretical study Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-19 P.U. Neenu Krishna, K. Muraleedharan
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Study on Pd-MoTe2 monolayer for adsorption and sensing of air decomposition products in air-insulated switchgear Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-18 Peng Li, Lin Li, Siqing Wu, Rong Zhou, Hao Cui, Tian Wu
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Exploring the influence of bis-phosphine ligands on lanthanide complexes: A DFT study Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-17 Anindita Pati, T.K. Kundu, Snehanshu Pal
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First-principles study of structural, electronic, optical and thermoelectric properties of rare earth based perovskites XAlO3 (X = Sm, Eu, Gd) Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-16 Tariq Usman, Salman Ali Khan, Sajid Khan, Asif Ilyas, Kiran Liaqat, Muddasir Hanif
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Multiple ESIPT and triplet formation pathways in photoexcited 2-mercapto-5-methyl-1,3-benzenedicarboxaldehyde Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-16 Anshuman Bera, Sivaranjana Reddy Vennapusa
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A close look at the intricacies of the simultaneous triple valued analytical function having the potential to account for the presence of higher order seams, namely three usually seen in any intersecting multiple PESs of polyatomic molecular systems Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-16 F. George D. Xavier
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Tailoring of centric extent fullerene-free acceptors to improve photoelectric properties of organic solar cells: A computational approach Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-14 Malik Muhammad Asif Iqbal, Talha Hassan, Riaz Hussain
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Concentration-Dependent bidirectional regulation of adenosine receptor A1 explored through machine learning Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-14 Qi Yang, Lili Fan, Erwei Hao, Xiaotao Hou, Jiagang Deng, Zhongshang Xia, Zhengcai Du
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DFT and AIM analysis of the interaction of amiloride (AM) drug with (Be/Ca-O)12 and Ag doped nanocages: A first principle study Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-12 Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, J.N. Cheerlin Mishma, Jineetkumar Gawad, Chandrakant Bonde
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The quasi-classical trajectory study of vibrational mode-specific dynamics of the multi-channel reaction OH− + CH3F Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-11 Jie Qin, Jun Li
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A facile platform of kidney failure detection through the creatinine biomarker adsorption by a zinc-doped nanocone along with computational assessments Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-11 M.J. Saadh, C.Y. Hsu, S.F. Mahmud, H. Mumtaz, S.K. Mohammed, H. Bahair, K. Aday, M. Mirzaei, M. Da'i, M.M. Salem-Bekhit, R.R. Maaliw III, S. Ghotekar, S.A. Mosaddad
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A comparative DFT study of MgFe2O4 and MnFe2O4 spinel ferrites at various pressures to investigate the structural, mechanical, electronic, magnetic and optical properties for multifunctional applications Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-11 Shamim Akhtar, Abid Hussain, Shahzadi Noreen, Nazia Bibi, Muhammad Bilal Tahir, Jalil Ur Rehman
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Revealing the adsorption nature of disulfiram on metal clusters (Au, Pt, Ag, Pd, Cu, and Ni): DFT analysis, SERS enhancement and sensor properties Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-08 Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Abdulaziz A. Al-Saadi
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Predicting high performance optoelectronic attributes containing iso-indacenodithiophene-based photovoltaic materials for future solar cell technology Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-08 Afsa Farooq, Muhammad Usman Khan, Abida Anwar, Basharat Ali, Abrar Ul Hassan, Norah Alhokbany
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The effects of donor–acceptor substitutions on the low lying excited states of stilbene and phenanthrene as energy harvesters: A model exact study Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-07 Naomi Karmakar, Ramen Patra, Mousumi Das
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Near-infrared harvesting metal-free organic dyes for transparent DSSCs: A theoretical design approach Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-07 Dini Hayati, Jongin Hong
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Improved efficiency and stability for acridine orange sensitizers by adding electron donating/accepting π-linker moieties Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-07 Mohammed Madani TAOUTI, Naceur SELMANE, Ali CHEKNANE, Hikmat S. HILAL
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Molecular mechanism for the absorption of ketone volatile organic compounds by ionic liquids Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-07 Tianzhao Wu, Tao Sun, Yan Ren, Ruipeng Zhang
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The performance and efficiency of twelve range-separated hybrid DFT functionals for calculation of the magnetic exchange coupling constants of di-nuclear first row transition metal complexes Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-05 Suranjan Shil, Debojit Bhattacharya
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Computational insights into the reaction mechanism of the synthesis of quinazoline derivatives via the cyclocondensation reaction between methyl 2-amino-4-(2-diethylaminoethoxy)-5-methoxybenzoate and formamide Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-05 Ariane Pouyewo Tenambo, Abel Idrice Adjieufack, Monique Bassomo Ewonkem, Maraf Bake Mbah, Auguste Abouem A. Zintchem, Ibrahim Mbouombouo Ndassa
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Atomic-scale nucleation pathways of MgAl2O4 particle in molten steel Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-05 Hongwei Zhang, Hong Lei, Yuanyou Xiao, Guocheng Wang, Daxian Zhang
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Evaluation of the CO2 reduction reaction using Mn and Cr single atom catalysts implanted on the g-C3N4 (heptazine): A DFT study Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-05 Azadeh Masiha, Adel Reisi-Vanani, Mohammad Hossein Darvishnejad
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Optoelectronic properties of acceptor fine-tuning via benzothiadiazole efficient D-A-A-based materials for solar cells with non-linear optical activity by TD-DFT method Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-05 Ammasi Arunkumar, Xue-Hai Ju
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Pressure-induced phase transformation and mechanical stability of HfAl2 Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-05 Xusheng Xie, Qun Wei, Xiaofei Jia, Meiguang Zhang, Zhenhua Wu, Xuanmin Zhu
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Computational predictions of optoelectronic energy materials Cs2SiBr6 Cs2GeBr6 & Cs2SnBr6 for phenomenal photovoltaic applications; a first principles study Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-02 Malik Shafqat Hayat, R.M. Arif Khalil