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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
The field of optoelectronic devices like organic light emitting diodes (OLEDs) is enriched with electronic structure of organic conjugated systems. The relative excited state energy ordering of the lowest transition dipole allowed excited singlet state () and lowest triplet state () is a deciding factor for such applications. To enhance the efficiency of the OLED devices the relative energy difference
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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
The performance of range-separated hybrid DFT functional for the calculation of magnetic exchange coupling constant of first-row transition metal complexes has been tested. Scuserian functionals having moderately less HFX (SR) and no HFX (LR) perform better than the other functionals having more HF exact exchange.
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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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A DFT study on the potential application of metal-encapsulated B12N12 nanocage for efficient removal of gemifloxacin in aqueous medium Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-02 Zahra Mashak Shabavi, Ehsan Shakerzadeh, Tarun Yadav, Elham Tahmasebi, Sadegh Kaviani, Ernesto Chigo Anota
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Ti2XCl2 (X = C and N), TiVCCl2 and V2CFTx (Tx = F and Cl) MXenes a DFT-D study Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-02 Pedro Francisco-Santiago, Alfredo Tlahuice-Flores
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Design strategy of microbially produced semiconductor maquettes of Cu2Se4SnZn8+ crystal alloy for enhanced harmonic generations Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-03-02 Abrar U. Hassan, Sajjad H. Sumrra, Ayesha Mohyuddin, Nyiang K. Nkungli, Sadaf Noreen, Saad M. Alshehri
During present study, we have attempted to present few nanosized maquettes of a semiconductor alloy which can be designed under the action of microbes to be utilize for their high-tech applications like their nonlinear optical (NLO) applications. All the designed maquettes are studied for their geometrical, optical, electronic transitions and bonding interactions. It was found that inclusion of late
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The ability of C70 doped nanocage to identify the metronidazole drug: Electronic study via DFT Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-02-29 Rahman S. Zabibah, Alaa A. Hashim, Suhair Mohammad Husein Kamona, Mohaned Adil, Ahmed Ali Amir, Zainab Hussein Adhab, Zahraa Sabah Ghnim, Ahmad Hason, Ibraheem Waleed
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Atmospheric reaction of chlorine radical and cyclic amide: A theoretical approach Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-02-29 Salima Samai, Azedine Ferhati, Amani Direm, Cemal Parlak
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Alkali metal decorated BC3 monolayer as sensing material for warfare agents Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-02-28 Sajida Munsif, Khurshid Ayub, Mohammad Nur-e-Alam, Dmitry Nerukh, Zaheer Ul-Haq
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The first step of polycyclic aromatic hydrocarbon growth – A case study of hydrogen abstractions by •H, •OH, and •CH3 radical Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-02-28 Edina Reizer, György Marcell Tokaji, Marcin Palusiak, Béla Viskolcz, Béla Fiser
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Structural parameters, electronic structure, Magnetic, and mechanical properties of half-metallic Full-Heusler compound Cr2VAs: A density functional theory study Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-02-28 M.E.A. Belhadj, M. Berrahal, A. Bentouaf, M. Belmekki, M.E.A. Elaissaoui El Meliani, F. Benaddi, A. Azzouz Rached
In our study, the Cr2VAs full-Heusler alloy was investigated using the ab initio GGA+U technique. The outcomes show that in a ferromagnetic state, structures are stable. Electronic structure study reveals semi-metallic behavior with a small indirect gap of 0.31 eV along (-X) in the mBj scheme and a narrow direct gap in the (-) direction under GGA+U. Mechanical stability is predicted by elastic studies
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Structural, electronic, thermoelectric, thermodynamic, and elastic properties of XPH2 (X = Li, Na, K) for hydrogen storage application: A first principle study Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-02-27 Saba Abdul Shakoor, G. Murtaza, Hafiz Hamid Raza, Nazir Ahmad, Muryam Iftikhar, Abdul Hakim Shah, Ahmad Ayyaz
In this manuscript, we have calculated theoretical calculations on XPH2 (X=Li, Na, K) by using DFT. These cubic structures are metallic in nature and mechanical stable. LiPH has 5.048 wt% gravimetric hydrogen density which has capability to use for hydrogen storage applications.
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Study on the adsorption of 2,4-dichlorophenoxyacetic acid on silver doped carbon nanotube using tight-binding quantum chemical method Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-02-23 Pham Thi Be, Nguyen Thuy Hang, Le Van Khu, Hoang Van Hung, Bui Cong Trinh, Vu Minh Tan, Nguyen Ngoc Ha, Nguyen Thi Thu Ha
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Adsorption performance of SF6 decomposition (SO2, SOF2, SO2F2) upon transition metal (Pt, Pd, Rh) modified GaSe monolayer Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-02-19 Tianyan Jiang, Haoxiang Yuan, Jie Fang, Hao Wu, Junfang Zeng, Jia Tang
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Theoretical study of the oxygen ion conductivity and modeling new hollandite-type structures LnM6O12 (Ln = Pr, Nd; M = Ti, Nb, Mo) Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-02-19 Natalia A. Kabanova
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Novel nanotubes based on methylene-bridged cycloparaphenyleneas as highly efficient catalysts for oxygen evolution reaction Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-02-15 Hazem Abdelsalam, Omar H. Abd-Elkader, Mohamed A. Saad, Mahmoud A.S. Sakr, Qinfang Zhang
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Pressure-induced DFT evaluation of MSnI3 (M = K, Rb) perovskites for electronic phase transition and enhanced optoelectronic utilization Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-02-15 Jahid Kabir Rony, Mohammad Nazmul Hasan, Md N.J. Rifat, Md Saiduzzaman, Minhajul Islam
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Decoding dominant interaction patterns in halogenated dimers: A journey from halogen bonding to Van der Waals interactions Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-02-14 Fang Liu, Likai Du
This graphic abstract illustrates the diverse and collective non-covalent interactions in halogenated dimers, categorized into halogen bonds, hydrogen bonds and van der Waals complexes. It highlights the influence of substituent groups on interaction distance and pattern recognition. This study offers a clear visualization of molecular interactions essential for chemical and technological advancements
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Structure-property relationship of N-substituted triazolonitroindazoles: A comprehensive study on linear and non-linear optics, as a function of quantum parameters employing density function theory Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-02-14 Aziz Moumad, Abderrazzak Bouhaoui, Mohammed Eddahmi, Abderrafia Hafid, Necmi Dege, Muhammad Asam Raza, Latifa Bouissane
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Organometallic tin monochalcogenides [SnX (X = O, S, Se, and Te)] as alternative ligands for carbonyls: A DFT study Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-02-14 Selvaraj Immanuel, Selvaraj Nishalini, S. Manivarman, Francisxavier Paularokiadoss, D. Bhakiaraj, Thayalaraj Christopher Jeyakumar
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A new investigation into the regioselectivity and stereoselectivity of the reaction between di-methyl nitrone and fluorinated alkenes: DFT, independent gradient model, and molecular docking Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-02-13 Amine Rafik, Hamza El Hadki, Abdeljabbar Jaddi, Najia Komiha, Oum Keltoum Kabbaj, Nivedita Acharjee, Mohammed Salah, Mohammad Azam, Khadija Marakchi
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Photoinduced conductance and carrier switching in homoannulene ester derivatives: A theoretical exploration Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-02-12 Samidh Ghosh, Prodyut Roy, Anup Pramanik, Pranab Sarkar
This approach can be successfully used in organic field-effect transistors (OFETs) and other optoelectronic devices.
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Tuning photovoltaic performance of co-doped graphene quantum dots Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-02-11 Peng Cui, Qiulan Wu, Zhiwei Li
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A computational mechanistic study of gold-catalyzed intermolecular alkene difunctionalization/cross-coupling reactions Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-02-10 Yang-Yang Xing, De-Zhan Chen
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Theoretical approach to the protonation of Anderson type polyoxometalate [XM6O24]- (X = I, Te, and Sb, M = Mo and W, and n = 5,6,7) Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-02-10 Ikram Nour El Hoda Guermi, Nour El Houda Bensiradj, Amar Saal, Meriem Almi, Meriem Nassar
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A theoretical prediction of 2D covalent organic frameworks constructed by B-heterocyclic carbenes Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-02-10 Huijuan Li, Congjie Zhang
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Study on ORR reaction of B-doped graphene supported Co atoms with different defects Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-02-08 Zeliang Ju, Xuyun Zhang, Yong Wang, Yan Liang, Fuyao Yu, Yong Liu
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Theoretical exploration on the aromaticity regulation of prophyrazine by (de)protonation and (de)hydrogenation Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-02-06 jinpeng Li, Mengmeng Zhu, Sufan Wang
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Discovery of biomimetic iron-catalyzed mechanism for C H amination of alkylamine compounds and mechanism-guided design Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-02-05 Lu Dong, Xue Jiang, Dan Qin, Lijun Yang
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Exploring High-Performance All-Inorganic perovskite materials for Next-Generation photovoltaic Applications: A theoretical study on Cs2TlBiX6 (X = Cl, Br, I) Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-02-03 Fangfang Qi, Xifeng Fu, Lingyi Meng, Can-Zhong Lu
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Haeckelite mediated reduction of CO2 by molecular hydrogen. A DFT study Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-02-02 Wilmer Esteban Vallejo Narváez, Cesar Gabriel Vera de la Garza, Serguei Fomine
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Study of the mechanical properties of OsS2 and its enhanced optoelectronic performance under Fe/Ru doping Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-02-02 B. Thapa, A. Shankar, Abeer E. Aly, P.K. Patra
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Boron and oxygen decorated Zn-doped aluminum/boron nitride and graphene/boron nitride heterostructures for the adsorption of phosgene gas: Density functional theory outlook Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-02-02 Stephen A. Adalikwu, Henry O. Edet, Terkumbur E. Gber, Adedapo S. Adeyinka, Hitler Louis
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Exploring elastic anisotropies, mechanical, thermodynamic, optical properties and structural stability of the new possible 312 MAX phases Hf3GeX2 (X = C, N and B). Ab-initio study Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-02-01 Mourad Rougab, Ahmed Gueddouh
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Unveiling the potential of graphene and graphyne electrodes in lithium-ion batteries: A DFT modeling approach Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-01-26 Raul E. Dias, Alexandre L. Magalhaes
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The CuTe Molecule: Theoretical investigation of the electronic structure and dipole moments of the ground and lowest excited states with rovibrational calculations Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-01-23 Saleh N. Abdul Al, Mourtada H. Srour, Tarek H. Harb
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Chemical reactivity and regioselectivity investigation for the formation of 3,5-disubstituted isoxazole via cycloaddition [2 + 3] and antitrypanosomal activity prediction Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-01-20 Oumayma Abdessadak, Mohamed Ouabane, Mohammed Aziz Ajana, Tahar Lakhlifi, Mohammed Bouachrine
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Proton affinity Revisited: Benchmarking computational approaches for accurate predictions Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-01-22 Manjesh Mathew, Ralph Puchta, Renjith Thomas
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DFT calculations, molecular docking, binding free energy analysis and cytotoxicity assay of 7,7-dimethylaporphine alkaloids with methylenedioxy ring in positions 1 and 2 Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-01-23 Adjane Dalvana S. Branches, Jonathas N. da Silva, Micael Davi L. de Oliveira, Daniel P. Bezerra, Milena B.P. Soares, Emmanoel V. Costa, Kelson M.T. Oliveira
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A quantum chemical investigation of the interaction of perfluoropropionic acid with monoethanolamine and sulfuric acid in the atmosphere Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-01-24 Flávio Soares Medeiros, Kelson M.T. Oliveira, Sylvio Canuto, Puspitapallab Chaudhuri
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Dopamine adsorption on OH-functionalized metal phthalocyanines [MPc] (M = Mg, Co) in gas and solvent (water, ethanol) medium: A DFT study Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-01-20 Thekkayil Sangeetha, Senthilkumar Lakshmipathi
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Quantum dynamics studies on reactive scattering of Cl with rotationally excited H2 Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-01-20 Xingyu Zhang, Qingyong Meng
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A computational investigation of twelve phenylurea herbicides including photoexcitation and structural relaxation Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-01-19 Feiling Vang, Varun V. Raj, Justin E. Houts, Kristina D. Closser
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Y decorated B40 fullerene as a promising candidate for CO2 efficient storage and Separation: A DFT study Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-01-19 Mahsa Kabiri, Aidin Bahrami
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A state-of-the-art theoretical method for estimating ultrasonic velocity in ionic liquid mixtures: An extension of McAllister's interaction model Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-01-19 Archana Sirohi, Arun Upmanyu, Pankaj Kumar, Monika Dhiman, D.P. Singh
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Inhibitory effect of saffron components on hIAPP fibrils formation; a molecular dynamics simulation study Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-01-19 Azadeh Kordzadeh, Maryam Minaeian, Ahmad Ramazani SA