DFT study of new organic materials based on PEDOT and 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine Côme Damien Désiré MvemeFridolin Tchangnwa NyaJean Marie Bienvenu Ndjaka Original Paper 02 September 2021 Article: 275
Comparative studies of C7H10N2 pyridine and C7H10N2S pyrrole for optoelectronic applications by mBJ approach M. BashiHossein Asghar Rahnamaye AliabadM. Samsami Original Paper 01 September 2021 Article: 274
Fe@B6H6 aggregates: from simple building blocks to graphene analogue Chao WangQiyue ChenQian Duan Original Paper 01 September 2021 Article: 273
Interaction of glyphosate in matrices of cellulose and diethylaminoethyl cellulose biopolymers: theoretical viewpoint of the adsorption process Sílvio Quintino de Aguiar FilhoAdão Marcos Ferreira CostaDouglas Henrique Pereira Original Paper 01 September 2021 Article: 272
Density functional theory studies of the antioxidants—a review Samira MahmoudiMehrdad Mohammadpour DehkordiMohammad Hossein Asgarshamsi Review 31 August 2021 Article: 271
Defective GaAs nanoribbon–based biosensor for lung cancer biomarkers: a DFT study Tarun TarunParamjot SinghB. C. Choudhary Original Paper 30 August 2021 Article: 270
Quantum mechanical investigations of mechanical and thermodynamic properties of SiC and ZrO2 ceramics Samaneh Bagheri NovirMohammad Reza Aram Original Paper 30 August 2021 Article: 269
Study of the molybdenum dichalcogenide crystals: recent developments and novelty of the P-MoS2 structure Maryam SamanianMohammad Hadi Ghatee Original Paper 28 August 2021 Article: 268
Chemical study of fused ring tetrazine derivatives as possible high energy density materials (HEDMs) Yuhe JiangYuqin LuoJianguo Zhang Original Paper 28 August 2021 Article: 267
Computational investigation, comparative approaches, molecular structural, vibrational spectral, non-covalent interaction (NCI), and electron excitations analysis of benzodiazepine derivatives S. SaralaS. K. GeethaAhmad Irfan Original Paper 28 August 2021 Article: 266
Hydrogen sulfide molecule adsorbed on doped graphene: a first-principles study Zhenjia WangTao ShenHongchen Liu Original Paper 27 August 2021 Article: 265
The influence of the environment in chemical reactivity: the HCOOH formation from the H2O + CO reaction Esdras AlvesMaurício P. FrancoRene F. K. Spada Original Paper 26 August 2021 Article: 264
Simple, reliable, and universal metrics of molecular planarity Tian Lu Original Paper 26 August 2021 Article: 263
Fully relativistic study of polyatomic closed shell E121X3 (X = F, Cl, Br) molecules: effects of Gaunt interaction, relativistic effects and advantages of an exact-two component (X2C) hamiltonian Alan Sena PinheiroRicardo GarganoLuiz Guilherme Machado de Macedo Original Paper 26 August 2021 Article: 262
A molecular dynamics study of protein denaturation induced by sulfonate-based surfactants Armen H. PoghosyanAram A. ShahinyanGaregin A. Papoian Original Paper 25 August 2021 Article: 261
Pharmacophore modeling and 3D-QSAR study for the design of novel α-synuclein aggregation inhibitors Jixia YangJiajing HuYun Tang Original Paper 25 August 2021 Article: 260
Theoretical study on the grafting reaction of maleimide containing 2-hydroxy-benzophenone onto polyethylene Hui ZhangChi DengZesheng Li Original Paper 20 August 2021 Article: 259
Ab initio study of photocatalytic characteristics of graphitic carbon nitride assisted by oxalic acid Mun-Hyok RiHyok-Mo RiYun-Sop Sin Original Paper 20 August 2021 Article: 258
Isomerization energies and surface electrostatic potential analyses on nitriles and isocyanides Yanyun ZhaoXueli Cheng Original Paper 20 August 2021 Article: 257
Laser performance and investigation of the optimal density functional and the dependence of the basis sets for (E, E)-2,5-bis (3,4-dimethoxystyryl) pyrazine (BDP) molecule Mahmoud A. S. SakrSayed A. Abdel GawadEl-Zeiny M. Ebeid Original Paper Open access 20 August 2021 Article: 256
Mechanism on redistribution synthesis of dichlorodimethylsilane by AlCl3/ZSM–5(3T)@γ–Al2O3 core-shell catalyst Yongbing ChengYan WangShaoming Yang Original Paper 19 August 2021 Article: 255
HMX/NMP cocrystal explosive: first-principles calculations Yi-Hua DuFu-Sheng LiuMing-Jian Zhang Original Paper 18 August 2021 Article: 254
Effect of SWCNT volume fraction on the viscosity of water-based nanofluids Hossein NamarvariNaiyer RazmaraCaetano Rodrigues Miranda Original Paper 17 August 2021 Article: 253
Assigning secondary structure in proteins using AI Jisna Vellara AntonyPrayagh MadhuHemant Yadav Original Paper 17 August 2021 Article: 252
Simulation and computational study of graphene oxide nano-carriers, absorption, and release of the anticancer drug of camptothecin Omid MoradiLeila Mahdavian Original Paper 17 August 2021 Article: 251
Detection of 1,1 dimethylhydrazine by graphene oxide: first principles study Wang Hao-yangJia YingXiao Jing-xin Original Paper 15 August 2021 Article: 250
Bulk and surface theoretical investigation of Nb-doped δ-FeOOH as a promising bifunctional catalyst Lívia C. T. LacerdaMaíra S. PiresTeodorico C. Ramalho Original Paper 13 August 2021 Article: 249
Investigating the site-, regio-, and stereo-selectivities of the reactions between organic azide and 7-heteronorbornadiene: a DFT mechanistic study Joshua Atta-KumiGeorge Baffour PipimEvans Adei Original Paper 13 August 2021 Article: 248
Chikungunya nsP4 homology modeling reveals a common motif with Zika and Dengue RNA polymerases as a potential therapeutic target Abraham Reyes-GastellouAlicia Jiménez-AlbertoRosa María Ribas-Aparicio Original Paper 13 August 2021 Article: 247
Unveiling the structure of GPI-anchored protein of Malassezia globosa and its pathogenic role in pityriasis versicolor Sanaz Aghaei GharehbolaghLadan MafakherSassan Rezaie Original Paper 11 August 2021 Article: 246
Mathematical energy minimization model for joining boron nitride fullerene with several BN nanostructures Nawa A. Alshammari Original Paper Open access 11 August 2021 Article: 245
Electrochemical sensing behavior of graphdiyne nanoflake towards uric acid: a quantum chemical approach Misbah AsifHasnain SajidTariq Mahmood Original Paper 10 August 2021 Article: 244
Theoretical research on cage-like furazan-based energetic compounds and its derivatives Yan HuangLe-Wu ZhanBin-Dong Li Original Paper 10 August 2021 Article: 243
Titanium-benzene complex as a molecular oxide adsorbent: a first principles approach Nilesh IngalePriyanka TavhareAjay Chaudhari Original Paper 09 August 2021 Article: 242
Electronic, optical, and vibrational properties of B3N3H6 from first-principles calculations Yun-Dan GanHan QinQi-Jun Liu Original Paper 08 August 2021 Article: 241
Removal of hydrogen sulfide from a binary mixture with methane gas, using IRMOF-1: a theoretical investigation Nailton M. RodriguesLucas J. dos SantosJoão B. L. Martins Original Paper 07 August 2021 Article: 240
Topomer-CoMFA proposed as a tool to construct dual EGFR/HER-2 models Heberth de PaulaRafaela Molina AngeloKathia Maria Honorio Original Paper 07 August 2021 Article: 239
Theoretical design and preparation research of molecularly imprinted polymers for steviol glycosides Yajie ZhuYan DingJingbo Zhu Original Paper 07 August 2021 Article: 238
Tuning the optoelectronic properties of triphenylamine (TPA) based small molecules by modifying central core for photovoltaic applications Saba ZahidAlvina RasoolJaved Iqbal Original Paper 07 August 2021 Article: 237
Study on the mechanism of the effect of temperature on the decomposition reaction of SFn (n = 1–6) under discharge conditions Minghao YangJing YanJianhua Wang Original Paper 05 August 2021 Article: 236