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Comparative assessment of the direct and isodesmic methods for pKa calculation of monocarboxylic acids using density functional theory Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-05-06 Felipe Ribeiro Dutra, Rogério Custodio
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Dissolved gases analysis in transformer oil using TM (Pd, Ir, Au) modified MoSSe monolayer: A DFT study Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-05-05 Tianyan Jiang, Junfang Zeng, Yiping Liu, Jie Fang, Wentao Zhang, Wei Xie
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First principles investigation on zigzag nanoribbons of X-Nitrides (X=B,Al,Ga) for hydrogen cyanide gas sensor Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-05-04 Sudhir Rai, Kamal K. Jha
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Unveiling the mechanism and selectivity of the [3 + 2] cycloaddition reactions of nitrone with acetylene derivatives leading to anticancer 4-isoxazoline derivatives from the MEDT perspective Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-04-30 Moulay Driss Mellaoui, Khalid Abbiche, Nivedita Acharjee, Haydar Mohammad-Salim, Abdallah Imjjad, Rachid Boutiddar, Khadija Marakchi, Souad El Issami, Hanane Zejli
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Transition metal-decorated MgO nanocages as drug carriers for the chlormethine drug Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-04-30 Lida Asadi, Mahboobeh Salehpour, Zohreh Saadati, Asadollah Joata Bayrami
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Investigation of adsorption behavior of penicillamine anticancer drug upon B12P12, Ga12P12, and B6Ga6P12 fullerene-like nano-cages: A DFT insight Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-04-28 Mehrnoosh Khaleghian, Masoome Sheikhi, Siyamak Shahab, Sadegh Kaviani
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Complexation of Sc3N@C80 as a model rare-earth nitride cluster fullerene with different crystallizing agents: A DFT analysis Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-04-27 César Martínez-Flores, Vladimir A. Basiuk
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Antioxidant properties of catechin and its 3′O-α-glucoside: Insights from computational chemistry calculations Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-04-27 Jérôme Graton, Anaïs Goupille, Tanguy Ferré, Bernard Offmann, Corinne André-Miral, Jean-Yves Le Questel
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Molecular modelling of emerging contaminants adsorption in subunits of metal-organic frameworks Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-04-26 Aline de Oliveira, Heitor Gonçalves Leite, Isabella Christine Nepomuceno, Juliana Cecília de Mendonça Silva
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Structures, spectroscopy, binding and clustering energies of the hydrated copper dication clusters Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-04-24 Tabouli Eric Da-yang, Jean Jules Fifen, Zoubeida Dhaouadi, Mama Nsangou, Jeanet Conradie
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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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Solvent-induced 1H NMR chemical shifts of annulenes Comput. Theor. Chem. (IF 2.8) Pub Date : 2024-04-15 Swrangsi Goyary, Manash Jyoti Sarmah, Himangshu Prabal Goswami, Nilamoni Nath
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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