1. DFT study of new organic materials based on PEDOT and 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine

   • Côme Damien Désiré Mveme
   • Fridolin Tchangnwa Nya
   • Jean Marie Bienvenu Ndjaka

   Original Paper 02 September 2021 Article: 275

   

2. Comparative studies of C₇H₁₀N₂ pyridine and C₇H₁₀N₂S pyrrole for optoelectronic applications by mBJ approach

   • M. Bashi
   • Hossein Asghar Rahnamaye Aliabad
   • M. Samsami

   Original Paper 01 September 2021 Article: 274

   

3. Fe@B₆H₆ aggregates: from simple building blocks to graphene analogue

   • Chao Wang
   • Qiyue Chen
   • Qian Duan

   Original Paper 01 September 2021 Article: 273

   

4. Interaction of glyphosate in matrices of cellulose and diethylaminoethyl cellulose biopolymers: theoretical viewpoint of the adsorption process

   • Sílvio Quintino de Aguiar Filho
   • Adão Marcos Ferreira Costa
   • Douglas Henrique Pereira

   Original Paper 01 September 2021 Article: 272

   

5. Density functional theory studies of the antioxidants—a review

   • Samira Mahmoudi
   • Mehrdad Mohammadpour Dehkordi
   • Mohammad Hossein Asgarshamsi

   Review 31 August 2021 Article: 271

   

6. Defective GaAs nanoribbon–based biosensor for lung cancer biomarkers: a DFT study

   • Tarun Tarun
   • Paramjot Singh
   • B. C. Choudhary

   Original Paper 30 August 2021 Article: 270

   

7. Quantum mechanical investigations of mechanical and thermodynamic properties of SiC and ZrO₂ ceramics

   • Samaneh Bagheri Novir
   • Mohammad Reza Aram

   Original Paper 30 August 2021 Article: 269

   

8. Study of the molybdenum dichalcogenide crystals: recent developments and novelty of the P-MoS₂ structure

   • Maryam Samanian
   • Mohammad Hadi Ghatee

   Original Paper 28 August 2021 Article: 268

   

9. Chemical study of fused ring tetrazine derivatives as possible high energy density materials (HEDMs)

   • Yuhe Jiang
   • Yuqin Luo
   • Jianguo Zhang

   Original Paper 28 August 2021 Article: 267

   

10. Computational investigation, comparative approaches, molecular structural, vibrational spectral, non-covalent interaction (NCI), and electron excitations analysis of benzodiazepine derivatives

    • S. Sarala
    • S. K. Geetha
    • Ahmad Irfan

    Original Paper 28 August 2021 Article: 266

    

11. Hydrogen sulfide molecule adsorbed on doped graphene: a first-principles study

    • Zhenjia Wang
    • Tao Shen
    • Hongchen Liu

    Original Paper 27 August 2021 Article: 265

    

12. The influence of the environment in chemical reactivity: the HCOOH formation from the H₂O + CO reaction

    • Esdras Alves
    • Maurício P. Franco
    • Rene F. K. Spada

    Original Paper 26 August 2021 Article: 264

    

13. Simple, reliable, and universal metrics of molecular planarity

    • Tian Lu

    Original Paper 26 August 2021 Article: 263

    

14. 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 Pinheiro
    • Ricardo Gargano
    • Luiz Guilherme Machado de Macedo

    Original Paper 26 August 2021 Article: 262

    

15. A molecular dynamics study of protein denaturation induced by sulfonate-based surfactants

    • Armen H. Poghosyan
    • Aram A. Shahinyan
    • Garegin A. Papoian

    Original Paper 25 August 2021 Article: 261

    

16. Pharmacophore modeling and 3D-QSAR study for the design of novel α-synuclein aggregation inhibitors

    • Jixia Yang
    • Jiajing Hu
    • Yun Tang

    Original Paper 25 August 2021 Article: 260

    

17. Theoretical study on the grafting reaction of maleimide containing 2-hydroxy-benzophenone onto polyethylene

    • Hui Zhang
    • Chi Deng
    • Zesheng Li

    Original Paper 20 August 2021 Article: 259

    

18. Ab initio study of photocatalytic characteristics of graphitic carbon nitride assisted by oxalic acid

    • Mun-Hyok Ri
    • Hyok-Mo Ri
    • Yun-Sop Sin

    Original Paper 20 August 2021 Article: 258

    

19. Isomerization energies and surface electrostatic potential analyses on nitriles and isocyanides

    • Yanyun Zhao
    • Xueli Cheng

    Original Paper 20 August 2021 Article: 257

    

20. 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. Sakr
    • Sayed A. Abdel Gawad
    • El-Zeiny M. Ebeid

    Original Paper Open access 20 August 2021 Article: 256

    

21. Mechanism on redistribution synthesis of dichlorodimethylsilane by AlCl₃/ZSM–5(3T)@γ–Al₂O₃ core-shell catalyst

    • Yongbing Cheng
    • Yan Wang
    • Shaoming Yang

    Original Paper 19 August 2021 Article: 255

    

22. HMX/NMP cocrystal explosive: first-principles calculations

    • Yi-Hua Du
    • Fu-Sheng Liu
    • Ming-Jian Zhang

    Original Paper 18 August 2021 Article: 254

    

23. Effect of SWCNT volume fraction on the viscosity of water-based nanofluids

    • Hossein Namarvari
    • Naiyer Razmara
    • Caetano Rodrigues Miranda

    Original Paper 17 August 2021 Article: 253

    

24. Assigning secondary structure in proteins using AI

    • Jisna Vellara Antony
    • Prayagh Madhu
    • Hemant Yadav

    Original Paper 17 August 2021 Article: 252

    

25. Simulation and computational study of graphene oxide nano-carriers, absorption, and release of the anticancer drug of camptothecin

    • Omid Moradi
    • Leila Mahdavian

    Original Paper 17 August 2021 Article: 251

    

26. Detection of 1,1 dimethylhydrazine by graphene oxide: first principles study

    • Wang Hao-yang
    • Jia Ying
    • Xiao Jing-xin

    Original Paper 15 August 2021 Article: 250

    

27. Bulk and surface theoretical investigation of Nb-doped δ-FeOOH as a promising bifunctional catalyst

    • Lívia C. T. Lacerda
    • Maíra S. Pires
    • Teodorico C. Ramalho

    Original Paper 13 August 2021 Article: 249

    

28. Investigating the site-, regio-, and stereo-selectivities of the reactions between organic azide and 7-heteronorbornadiene: a DFT mechanistic study

    • Joshua Atta-Kumi
    • George Baffour Pipim
    • Evans Adei

    Original Paper 13 August 2021 Article: 248

    

29. Chikungunya nsP4 homology modeling reveals a common motif with Zika and Dengue RNA polymerases as a potential therapeutic target

    • Abraham Reyes-Gastellou
    • Alicia Jiménez-Alberto
    • Rosa María Ribas-Aparicio

    Original Paper 13 August 2021 Article: 247

    

30. Unveiling the structure of GPI-anchored protein of Malassezia globosa and its pathogenic role in pityriasis versicolor

    • Sanaz Aghaei Gharehbolagh
    • Ladan Mafakher
    • Sassan Rezaie

    Original Paper 11 August 2021 Article: 246

    

31. 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

    

32. Electrochemical sensing behavior of graphdiyne nanoflake towards uric acid: a quantum chemical approach

    • Misbah Asif
    • Hasnain Sajid
    • Tariq Mahmood

    Original Paper 10 August 2021 Article: 244

    

33. Theoretical research on cage-like furazan-based energetic compounds and its derivatives

    • Yan Huang
    • Le-Wu Zhan
    • Bin-Dong Li

    Original Paper 10 August 2021 Article: 243

    

34. Titanium-benzene complex as a molecular oxide adsorbent: a first principles approach

    • Nilesh Ingale
    • Priyanka Tavhare
    • Ajay Chaudhari

    Original Paper 09 August 2021 Article: 242

    

35. Electronic, optical, and vibrational properties of B₃N₃H₆ from first-principles calculations

    • Yun-Dan Gan
    • Han Qin
    • Qi-Jun Liu

    Original Paper 08 August 2021 Article: 241

    

36. Removal of hydrogen sulfide from a binary mixture with methane gas, using IRMOF-1: a theoretical investigation

    • Nailton M. Rodrigues
    • Lucas J. dos Santos
    • João B. L. Martins

    Original Paper 07 August 2021 Article: 240

    

37. Topomer-CoMFA proposed as a tool to construct dual EGFR/HER-2 models

    • Heberth de Paula
    • Rafaela Molina Angelo
    • Kathia Maria Honorio

    Original Paper 07 August 2021 Article: 239

    

38. Theoretical design and preparation research of molecularly imprinted polymers for steviol glycosides

    • Yajie Zhu
    • Yan Ding
    • Jingbo Zhu

    Original Paper 07 August 2021 Article: 238

    

39. Tuning the optoelectronic properties of triphenylamine (TPA) based small molecules by modifying central core for photovoltaic applications

    • Saba Zahid
    • Alvina Rasool
    • Javed Iqbal

    Original Paper 07 August 2021 Article: 237

    

40. Study on the mechanism of the effect of temperature on the decomposition reaction of SF_n (n = 1–6) under discharge conditions

    • Minghao Yang
    • Jing Yan
    • Jianhua Wang

    Original Paper 05 August 2021 Article: 236