Note

This website is presently under development. The primary website for MOPAC is still http://openmopac.net until the majority of its contents have been migrated here.

Scientific Impact

Summarize our approach to measuring the scientific impact of MOPAC.

Eventually, include statistics on the rate of MOPAC downloads.

Graph of MOPAC journal references as a function of time.

An actively updated list of new papers making reference to MOPAC.

Note the methodology for calculating these metrics in the page source.

2021

1. Abbas M. Abbas, Sara R. Fisal, and Adel S. Orabi. Enhancement of the biochemical activity of some market antibiotics by chemical modification: synthesis, characterization, and biochemical evaluation. Journal of the Chinese Chemical Society, 68(1):131–149, 2021. URL: https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202000158, arXiv:https://onlinelibrary.wiley.com/doi/pdf/10.1002/jccs.202000158, doi:https://doi.org/10.1002/jccs.202000158.

2. Ahmed M. Abo-Bakr, Hesham M. Alsoghier, and Aboubakr H. Abdelmonsef. Molecular docking, modeling, semiempirical calculations studies and in vitro evaluation of new synthesized pyrimidin-imide derivatives. Journal of Molecular Structure, pages 131548, 2021. URL: https://www.sciencedirect.com/science/article/pii/S0022286021016768, doi:https://doi.org/10.1016/j.molstruc.2021.131548.

3. Fatemeh Abyar and Igor Novak. Electronic structure analysis of riboflavin: ovgf and eom-ccsd study. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, pages 120268, 2021. URL: https://www.sciencedirect.com/science/article/pii/S1386142521008453, doi:https://doi.org/10.1016/j.saa.2021.120268.

4. Mauricio Acelas, Analio Dugarte-Dugarte, Arnold R. Romero Bohórquez, José Antonio Henao, José Miguel Delgado, and Graciela Díaz de Delgado. Synthesis, crystal structure, Hirshfeld surface analysis and energy framework calculations of \it trans-3,7,9,9-tetra­methyl-10-(prop-2-yn-1-yl)-1,2,3,4,4a,9,9a,10-octa­hydro­acridine. Acta Crystallographica Section E, 77(3):226–232, Mar 2021. URL: https://doi.org/10.1107/S2056989021001183, doi:10.1107/S2056989021001183.

5. Sh. M. Adizov, V. P. Bruskov, B. Tashkhodzhaev, B. N. Khandamov, and P. Kh. Yuldashev. Reaction of norfluorocurarine and 12-hydroxynorfluorocurarine with phenylhydrazine. Chemistry of Natural Compounds, 2021. URL: https://doi.org/10.1007/s10600-021-03549-x, doi:10.1007/s10600-021-03549-x.

6. Zubair Ahmed, Asgar Ali, and K. Iftikhar. Structure elucidation by sparkle/rm1, and solution behavior of lanthanideiii complexes: paramagnetic nmr, 4f‒4f absorption spectra and photoluminescent properties. Journal of Molecular Structure, pages 131480, 2021. URL: https://www.sciencedirect.com/science/article/pii/S0022286021016082, doi:https://doi.org/10.1016/j.molstruc.2021.131480.

7. Kabir Ahuja, William H. Green, and Yi-Pei Li. Learning to optimize molecular geometries using reinforcement learning. Journal of Chemical Theory and Computation, 17(2):818–825, 02 2021. URL: https://doi.org/10.1021/acs.jctc.0c00971, doi:10.1021/acs.jctc.0c00971.

8. Rim Aissa, Samia Guezane-Lakoud, Lynda GALI, Martial Toffano, Anna Ignaczak, Marta Adamiak, Mounia Merabet-Khelassi, Regis Guillot, and Louisa Aribi-Zouioueche. New promising generation of phosphates α-aminophosphonates: design, synthesis, in-vitro biological evaluation and computational study. Journal of Molecular Structure, pages 131336, 2021. URL: https://www.sciencedirect.com/science/article/pii/S0022286021014654, doi:https://doi.org/10.1016/j.molstruc.2021.131336.

9. Temitope A. Ajayeoba, Joseph O. Woods, Ayowole O. Ayeni, Tomilola J. Ajayi, Raji A. Akeem, Eric C. Hosten, and Olawale F. Akinyele. Synthesis, crystallographic, computational and molecular docking studies of new acetophenone-benzoylhydrazones. Journal of Molecular Structure, 1237:130275, 2021. URL: https://www.sciencedirect.com/science/article/pii/S0022286021004063, doi:https://doi.org/10.1016/j.molstruc.2021.130275.

10. Abiodun A. Ajibola, Kyle A. Grice, Fouzia Perveen, Agnieszka Wojciechowska, Lesław Sieroń, and Waldemar Maniukiewicz. Synthesis, crystal structures, hirshfeld surface analysis, theoretical insight and molecular docking studies of dinuclear and triply bridged cu(ii) carboxylate complexes with 2,2'-bipyridine or 1,10-phenanthroline. Polyhedron, pages 115502, 2021. URL: https://www.sciencedirect.com/science/article/pii/S0277538721004848, doi:https://doi.org/10.1016/j.poly.2021.115502.

11. Rifat Akbar, Minati Baral, and B.K. Kanungo. Spectroscopic, photophysical, solution thermodynamics and computational study of europium and terbium complexes with a flexible quinolinol-based symmetric tripodal chelator. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 247:119124, 2021. URL: https://www.sciencedirect.com/science/article/pii/S1386142520311033, doi:https://doi.org/10.1016/j.saa.2020.119124.

12. Idris Juma Al-Busaidi, Rashid Ilmi, José D. L. Dutra, Willyan F. Oliveira, Ashanul Haque, Nawal K. Al Rasbi, Frank Marken, Paul R. Raithby, and Muhammad S. Khan. Utilization of a pt(ii) di-yne chromophore incorporating a 2,2′-bipyridine-5,5′-diyl spacer as a chelate to synthesize a green and red emitting d–f–d heterotrinuclear complex. Dalton Trans., 50:1465–1477, 2021. URL: http://dx.doi.org/10.1039/D0DT04198J, doi:10.1039/D0DT04198J.

13. Khulood Abu Al-Ola, Alia Abdulaziz Alfi, Ahmed Hameed, Alaa M. Munshi, Zehba A. Al-Ahmed, Ali A. Keshk, Mohamed E. Khalifa, and Nashwa M. El-Metwaly. Zinc ferrite nanostructure/multi-walled carbon nanotubes (zfo/mwcnts) nanocomposite as sensor for homovanillic acid detection in urine samples for cancer therapy monitoring. Int. J. Electrochem. Sci., 2021. doi:10.20964/2021.08.09.

14. Bilal Alatas, Arun Bahadur Gurung, Mohammad Ajmal Ali, Joongku Lee, Mohammad Abul Farah, and Khalid Mashay Al-Anazi. An updated review of computer-aided drug design and its application to covid-19. BioMed Research International, 2021:8853056, 2021. URL: https://doi.org/10.1155/2021/8853056, doi:10.1155/2021/8853056.

15. Murilo Leite Alcantara, Kelvin André Pacheco, Antonio Esio Bresciani, and Rita Maria Brito Alves. Thermodynamic analysis of carbon dioxide conversion reactions. case studies: formic acid and acetic acid synthesis. Industrial & Engineering Chemistry Research, 06 2021. URL: https://doi.org/10.1021/acs.iecr.1c00989, doi:10.1021/acs.iecr.1c00989.

16. Francesca Orsola Alfano, Alberto Di Renzo, Francesco Paolo Di Maio, and Mojtaba Ghadiri. Computational analysis of triboelectrification due to aerodynamic powder dispersion. Powder Technology, 382:491–504, 2021. URL: https://www.sciencedirect.com/science/article/pii/S0032591021000188, doi:https://doi.org/10.1016/j.powtec.2021.01.011.

17. Ahmad Nazib Alias, Zubainun Mohamed Zabidi, Nurul Aimi Zakaria, Zaidatul Salwa Mahmud, and Rosliza Ali. Biological activity relationship of cyclic and noncyclic alkanes using quantum molecular descriptors. Open Journal of Applied Sciences, 2021. doi:10.4236/ojapps.2021.118070.

18. Ahmed Alkhateeb and Zakariya Algamal. Variable selection in gamma regression model using chaotic firefly algorithm with application in chemometrics. Electronic Journal of Applied Statistical Analysis, 2021. URL: http://siba-ese.unisalento.it/index.php/ejasa/article/view/20921, doi:10.1285/i20705948v14n1p266.

19. David Moe Almenningen, Henrik Erring Hansen, Martin Furru Vold, Audun Formo Buene, Vishwesh Venkatraman, Svein Sunde, Bård Helge Hoff, and Odd Reidar Gautun. Effect of thiophene-based π-spacers on n-arylphenothiazine dyes for dye-sensitized solar cells. Dyes and Pigments, 185:108951, 2021. URL: https://www.sciencedirect.com/science/article/pii/S014372082031648X, doi:https://doi.org/10.1016/j.dyepig.2020.108951.

20. H.M. Alsoghier, M. Abdellah, H.M. Rageh, H.M.A. Salman, M.A. Selim, M.A. Santos, and S.A. Ibrahim. Nmr spectroscopic investigation of benzothiazolylacetonitrile azo dyes: cr7 substitution effect and semiempirical study. Results in Chemistry, 3:100088, 2021. URL: https://www.sciencedirect.com/science/article/pii/S2211715620300667, doi:https://doi.org/10.1016/j.rechem.2020.100088.

21. G. N. Altshuler, E. V. Ostapova, and O. G. Altshuler. Sorption of pyridine-3-carboxylic acid by fe-containing sulfonic acid cation exchanger ku-2. Russian Journal of Physical Chemistry A, 95(8):1585–1590, 2021. URL: https://doi.org/10.1134/S0036024421080045, doi:10.1134/S0036024421080045.

22. Omar Alvarado, Rafael García-Meseguer, Jose Javier Ruiz-Pernía, Iñaki Tuñon, and Eduardo J. Delgado. Mechanistic study of the biosynthesis of r-phenylcarbinol by acetohydroxyacid synthase enzyme using hybrid quantum mechanics/molecular mechanics simulations. Archives of Biochemistry and Biophysics, 701:108807, 2021. URL: https://www.sciencedirect.com/science/article/pii/S0003986121000576, doi:https://doi.org/10.1016/j.abb.2021.108807.

23. Daniela Ribeiro Alves, Matheus Nunes da Rocha, Damião Sampaio de Sousa, Iris Cristina Maia Oliveira, Marcia Machado Marinho, Selene Maia de Morais, and Emmanuel Silva Marinho. Virtual screening of natural curcumins and related compounds against sars-cov-2. Journal of Computational Biophysics and Chemistry, 20(01):53–70, 2021. URL: https://doi.org/10.1142/S2737416521500046, arXiv:https://doi.org/10.1142/S2737416521500046, doi:10.1142/S2737416521500046.

24. Josival Emanuel Ferreira Alves, Jamerson Ferreira de Oliveira, Tulio Ricardo Couto de Lima Souza, Ricardo Olímpio de Moura, Luiz Bezerra de Carvalho Júnior, Maria do Carmo Alves de Lima, and Sinara Mônica Vitalino de Almeida. Novel indole-thiazole and indole-thiazolidinone derivatives as dna groove binders. International Journal of Biological Macromolecules, 170:622–635, 2021. URL: https://www.sciencedirect.com/science/article/pii/S0141813020353277, doi:https://doi.org/10.1016/j.ijbiomac.2020.12.153.

25. Sk. Abdul Amin, Prakruti Trivedi, Nilanjan Adhikari, Ganesh Routholla, Dhanya Vijayasarathi, Sanjib Das, Balaram Ghosh, and Tarun Jha. Quantitative activity-activity relationship (qaar) driven design to develop hydroxamate derivatives of pentanoic acids as selective hdac8 inhibitors: synthesis, biological evaluation and binding mode of interaction studies. New J. Chem., pages –, 2021. URL: http://dx.doi.org/10.1039/D1NJ02636D, doi:10.1039/D1NJ02636D.

26. Silvia Andini, Carla Araya-Cloutier, Bianca Lay, Gijs Vreeke, Jos Hageman, and Jean-Paul Vincken. Qsar-based physicochemical properties of isothiocyanate antimicrobials against gram-negative and gram-positive bacteria. LWT, 144:111222, 2021. URL: https://www.sciencedirect.com/science/article/pii/S0023643821003753, doi:https://doi.org/10.1016/j.lwt.2021.111222.

27. Marina M. S. Andrade, Ícaro F. Protti, Vinícius G. Maltarollo, Ygor F. G. da Costa, Wesley G. de Moraes, Nicole F. Moreira, Giovana G. Garcia, Gabriel F. Caran, Flaviano M. Ottoni, Ricardo J. Alves, Carolina P. S. Moreira, Helen R. Martins, Maria Silvana Alves, and Renata B. de Oliveira. Synthesis of arylfuran derivatives as potential antibacterial agents. Medicinal Chemistry Research, 2021. URL: https://doi.org/10.1007/s00044-021-02711-y, doi:10.1007/s00044-021-02711-y.

28. Nikolai Andreadi, Artem Mitrofanov, Artem Eliseev, Petr Matveev, Stepan Kalmykov, and Vladimir Petrov. Pyrad: a software shell for simulating radiolysis with qball package. Journal of Computational Chemistry, 42(13):944–950, 2021. URL: https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26509, arXiv:https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26509, doi:https://doi.org/10.1002/jcc.26509.

29. Alexander M. Andrianov, Grigory I. Nikolaev, Nikita A. Shuldov, Ivan P. Bosko, Arseny I. Anischenko, and Alexander V. Tuzikov. Application of deep learning and molecular modeling to identify small drug-like compounds as potential hiv-1 entry inhibitors. Journal of Biomolecular Structure and Dynamics, 0(0):1–19, 2021. PMID: 33855929. URL: https://doi.org/10.1080/07391102.2021.1905559, arXiv:https://doi.org/10.1080/07391102.2021.1905559, doi:10.1080/07391102.2021.1905559.

30. Shayan Angizi, Eugene Yat Chun Yu, Johnson Dalmieda, Dipankar Saha, P. Ravi Selvaganapathy, and Peter Kruse. Defect engineering of graphene to modulate ph response of graphene devices. Langmuir, 10 2021. URL: https://doi.org/10.1021/acs.langmuir.1c02088, doi:10.1021/acs.langmuir.1c02088.

31. J.C.C. Arruda, N.C. Rocha, E.G. Santos, L.G.B. Ferreira, M.L. Bello, C. Penido, T.E.M.M. Costa, J.A.A. Santos, I.M. Ribeiro, T.C.B. Tomassini, and R.X. Faria. Physalin pool from physalis angulata l. leaves and physalin d inhibit p2x7 receptor function in vitro and acute lung injury in vivo. Biomedicine & Pharmacotherapy, 142:112006, 2021. URL: https://www.sciencedirect.com/science/article/pii/S0753332221007897, doi:https://doi.org/10.1016/j.biopha.2021.112006.

32. Nasima Arshad, Aamer Saeed, Fouzia Perveen, Rabail Ujan, Shahid I. Farooqi, Pervaiz Ali Channar, Ghulam Shabir, Hesham R. El-Seedi, Aneela Javed, Maham Yamin, Michael Bolte, and Tuncer Hökelek. Synthesis, x-ray, hirshfeld surface analysis, exploration of dna binding, urease enzyme inhibition and anticancer activities of novel adamantane-naphthyl thiourea conjugate. Bioorganic Chemistry, 109:104707, 2021. URL: https://www.sciencedirect.com/science/article/pii/S0045206821000833, doi:https://doi.org/10.1016/j.bioorg.2021.104707.

33. Daisuke Asai, Naoko Inoue, Makiko Sugiyama, Tsugumi Fujita, Yutaka Matsuyama, Xiaohui Liu, Ayami Matsushima, Takeru Nose, Tommaso Costa, and Yasuyuki Shimohigashi. Direct evidence of edge-to-face ch/π interaction for par-1 thrombin receptor activation. Bioorganic & Medicinal Chemistry, pages 116498, 2021. URL: https://www.sciencedirect.com/science/article/pii/S096808962100506X, doi:https://doi.org/10.1016/j.bmc.2021.116498.

34. Salih Astanov, Guzal Kasimova, Akbar Abrorov, and Bakhtigul Fayziyeva. Self-assembly of tartrazine molecules in water- dimethylsulphaxide solution. IOP Conference Series: Earth and Environmental Science, 848(1):012095, 2021. URL: https://doi.org/10.1088/1755-1315/848/1/012095, doi:10.1088/1755-1315/848/1/012095.

35. Salikh Kh. Astanov, Guzal K. Kasimova, Eldar N. Kurtaliev, Negmat N. Nizomov, and Abduvakhid Jumabaev. Electronic nature and structure of aggregates of riboflavin molecules. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 248:119177, 2021. URL: https://www.sciencedirect.com/science/article/pii/S1386142520311562, doi:https://doi.org/10.1016/j.saa.2020.119177.

36. V.G. Avakyan, S.V. Titov, V.B. Nazarov, and M.V. Alfimov. Long-lived room temperature phosphorescent system: phenanthrene–β-cyclodextrin–tert-buthylbenzene. spectra and structure computer simulations. Journal of Luminescence, pages 118581, 2021. URL: https://www.sciencedirect.com/science/article/pii/S0022231321006979, doi:https://doi.org/10.1016/j.jlumin.2021.118581.

37. Mohamad Nurul Azmi, Tan Aik Sian, Munirah Suhaimi, Muhamad Noor Alfarizal Kamarudin, Mohd Fadzli Md Din, Mohd Azlan Nafiah, Noel F. Thomas, Habsah Abdul Kadir, and Khalijah Awang. Synthesis of indolostilbenes via fecl3-promoted oxidative cyclisation and their biological effects on ng108-15 cell viability and h2o2-induced cytotoxicity. Journal of Physical Science, 32:69–89, 2021. doi:https://doi.org/10.21315/jps2021.32.1.6.

38. I. A. Babina, B. S. Vorontsov, V. V. Moskvin, I. N. Grekhov, and A. O. Babin. Analysis of protonation mechanisms for models of surface complexes of n-(propyl)ethylenediaminetriacetic acid with silica. Russian Metallurgy (Metally), 2021(8):924–929, 2021. URL: https://doi.org/10.1134/S0036029521080048, doi:10.1134/S0036029521080048.

39. Kannan Gajendran Balachandar and Arumugam Thangamani. Novel high performance energetic materials of fluorine-containing 2,6-dinitro-4-(trifluoromethyl)phenol derivatives with substituted azoles. Journal of Fluorine Chemistry, 247:109801, 2021. URL: https://www.sciencedirect.com/science/article/pii/S0022113921000798, doi:https://doi.org/10.1016/j.jfluchem.2021.109801.

40. Chellapandian Balachandran, Sankarappan Anbalagan, Chithan Kandeepan, Natarajan Arun Nagendran, Manickkam Jayakumar, Elsayed Fathi Abd_Allah, Abdulaziz A. Alqarawi, Abeer Hashem, and Kathirvelu Baskar. Molecular docking studies of natural alkaloids as acetylcholinesterase (ache1) inhibitors in aedes aegypti. Journal of Asia-Pacific Entomology, 2021. URL: https://www.sciencedirect.com/science/article/pii/S122686152100073X, doi:https://doi.org/10.1016/j.aspen.2021.05.011.

41. J. Balaji, P. Bothi Raja, M. G. Sethuraman, and T. H. Oh. Experimental and multiscale simulation studies on chitosan doped hybrid/zirconium—a bio-nanocomposite coating for aluminium protection. Journal of Sol-Gel Science and Technology, 2021. URL: https://doi.org/10.1007/s10971-021-05642-7, doi:10.1007/s10971-021-05642-7.

42. Jaganathan Balaji, Tae Hwan Oh, and Mathur Gopalakrishnan Sethuraman. Effects of ph on inhibitor-doped hybrid protective sol–gel coatings on the copper electrode surface. Journal of the Taiwan Institute of Chemical Engineers, 119:259–268, 2021. URL: https://www.sciencedirect.com/science/article/pii/S187610702100064X, doi:https://doi.org/10.1016/j.jtice.2021.02.006.

43. Benjamin T. Ball, Sara Vanovac, Tuguldur T. Odbadrakh, and George C. Shields. Monomers of glycine and serine have a limited ability to hydrate in the atmosphere. The Journal of Physical Chemistry A, 09 2021. URL: https://doi.org/10.1021/acs.jpca.1c05466, doi:10.1021/acs.jpca.1c05466.

44. Felipe Finger Banfi, Gabriela Camila Krombauer, Amanda Luisa da Fonseca, Renata Rachide Nunes, Silmara Nunes Andrade, Millena Alves de Rezende, Mariana Helena Chaves, Evaldo dos Santos MonçÃ\poundso  Filho, Alex Guterres Taranto, Domingos de Jesus Rodrigues, Gerardo Magela Vieira JÃ\textordmasculinenior , Whocely Victor de Castro, Fernando de Pilla Varotti, and Bruno Antonio Marinho Sanchez. Dehydrobufotenin extracted from the Amazonian toad Rhinella marina (Anura: Bufonidae) as a prototype molecule for the development of antiplasmodial drugs. Journal of Venomous Animals and Toxins including Tropical Diseases, 2021. URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1678-91992021000100301&nrm=iso, doi:10.1590/1678-9199-jvatitd-2020-0073.

45. L.S. Barbosa, E. Moreira, A.R. Lopes, A.L.A. Fonseca, and D.L. Azevedo. Cubane and cubanoid: structural, optoelectronic and thermodynamic properties from dft and td-dft method. Journal of Molecular Graphics and Modelling, 103:107820, 2021. URL: https://www.sciencedirect.com/science/article/pii/S1093326320306094, doi:https://doi.org/10.1016/j.jmgm.2020.107820.

46. Bruno Hori Barboza, Orisson Ponce Gomes, and Augusto Batagin-Neto. Polythiophene derivatives as chemical sensors: a dft study on the influence of side groups. Journal of Molecular Modeling, 27(1):17, 2021. URL: https://doi.org/10.1007/s00894-020-04632-w, doi:10.1007/s00894-020-04632-w.

47. Srinivasan Bargavi, Siddan Gouthaman, Madurai Sugunalakshmi, and Srinivasakannan Lakshmi. Synthesis, spectroscopic investigation, crystal structure analysis, quantum chemical study, biological activity and mol­ecular docking of three isatin derivatives. Acta Crystallographica Section C, 77(6):299–311, Jun 2021. URL: https://doi.org/10.1107/S2053229621004940, doi:10.1107/S2053229621004940.

48. Taylor A. Barnes, Eliseo Marin-Rimoldi, Samuel Ellis, and T. Daniel Crawford. The molssi driver interface project: a framework for standardized, on-the-fly interoperability between computational molecular sciences codes. Computer Physics Communications, 261:107688, 2021. URL: https://www.sciencedirect.com/science/article/pii/S0010465520303386, doi:https://doi.org/10.1016/j.cpc.2020.107688.

49. Sivani Baskaran, Ying Duan Lei, and Frank Wania. A database of experimentally derived and estimated octanol–air partition ratios (koa). Journal of Physical and Chemical Reference Data, 50(4):043101, 2021. URL: https://doi.org/10.1063/5.0059652, doi:10.1063/5.0059652.

50. Davoud Beiknejad, Mohammad Javad Chaichi, and Mohammad Hossein Fatemi. Prediction of ozonolytic decolorization half-lives of azo dyes in a continuous-flow system using qspr. Dyes and Pigments, 185:108915, 2021. URL: https://www.sciencedirect.com/science/article/pii/S0143720820316120, doi:https://doi.org/10.1016/j.dyepig.2020.108915.

51. Strahil Berkov, Mariyana Atanasova, Borislav Georgiev, Jaume Bastida, and Irini Doytchinova. The amaryllidaceae alkaloids: an untapped source of acetylcholinesterase inhibitors. Phytochemistry Reviews, 2021. URL: https://doi.org/10.1007/s11101-021-09790-0, doi:10.1007/s11101-021-09790-0.

52. Luca Bernardi, Armando Carlone, and Francesco Fini. Industrial Relevance of Asymmetric Organocatalysis in the Preparation of Chiral Amine Derivatives, chapter 6, pages 187–241. John Wiley & Sons, Ltd, 2021. URL: https://onlinelibrary.wiley.com/doi/abs/10.1002/9783527826186.ch6, arXiv:https://onlinelibrary.wiley.com/doi/pdf/10.1002/9783527826186.ch6, doi:https://doi.org/10.1002/9783527826186.ch6.

53. Laura Berstis, Thomas Elder, Richard Dixon, Michael Crowley, and Gregg T. Beckham. Coupling of flavonoid initiation sites with monolignols studied by density functional theory. ACS Sustainable Chemistry & Engineering, 9(4):1518–1528, 02 2021. URL: https://doi.org/10.1021/acssuschemeng.0c04240, doi:10.1021/acssuschemeng.0c04240.

54. Fabricio Maestá Bezerra, Dayane Samara de Carvalho Cotre, André Plath, Helen Beraldo Firmino, Miliane Aparecida de Lima, Manuel Lis, Rafael Block Samulewski, and Murilo Pereira Moisés. Β-cyclodextrin: disperse yellow 211 complexes improve coloristic intensity of polyamide dyed knits. Textile Research Journal, pages 00405175211022624, 2021/06/12 2021. URL: https://doi.org/10.1177/00405175211022624, doi:10.1177/00405175211022624.

55. Toby J. Blundell, Michael Brannan, Hiroshi Nishimoto, Tomofumi Kadoya, Jun-ichi Yamada, Hiroki Akutsu, Yasuhiro Nakazawa, and Lee Martin. Chiral metal down to 4.2 k - a bdh-ttp radical-cation salt with spiroboronate anion b(2-chloromandelate)2−. Chem. Commun., pages –, 2021. URL: http://dx.doi.org/10.1039/D1CC01441B, doi:10.1039/D1CC01441B.

56. Svrkota Bojana, Krmar Jovana, Protić Ana, Zečević Mira, and Otašević Biljana. Optimization of chromatographic separation of aripiprazole and impurities: quantitative structure-retention relationship approach. Journal of the Serbian Chemical Society, 2021. doi:10.2298/JSC210709092S.

57. Riham M. Bokhtia, Siva S. Panda, Adel S. Girgis, Hitesh H. Honkanadavar, Tarek S. Ibrahim, Riham F. George, Mona T. Kashef, Walid Fayad, Rajeev Sakhuja, Eatedal H. Abdel-Aal, and Amany M. M. Al-Mahmoudy. Fluoroquinolone-3-carboxamide amino acid conjugates: synthesis, antibacterial properties and molecular modeling studies. Medicinal Chemistry, 17(1):71–84, 2021. URL: https://www.ingentaconnect.com/content/ben/mc/2021/00000017/00000001/art00009, doi:doi:10.2174/1573406415666190904143852.

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105. Heberth de Paula, Rafaela Molina Angelo, and Kathia Maria Honorio. Topomer-comfa proposed as a tool to construct dual egfr/her-2 models. Journal of Molecular Modeling, 27(9):239, 2021. URL: https://doi.org/10.1007/s00894-021-04852-8, doi:10.1007/s00894-021-04852-8.

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412. Haruna Isiyaku Umar, Adeola Ajayi, Ridwan Opeyemi Bello, Hafsat Olateju Alabere, Afees Akinbode Sanusi, Olamide Olusegun Awolaja, Mohammed Mansour Alshehri, and Prosper Obed Chukwuemeka. Novel molecules derived from 3-o-(6-galloylglucoside) inhibit main protease of sars-cov 2 in silico. Chemical Papers, 2021. URL: https://doi.org/10.1007/s11696-021-01899-y, doi:10.1007/s11696-021-01899-y.

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416. Simone S. Valverde, Bruna Celeida S. Santos, Temístocles B. de Oliveira, Guilherme C. Gonçalves, and Orlando V. de Sousa. Solidagenone from solidago chilensis meyen inhibits skin inflammation in experimental models. Basic & Clinical Pharmacology & Toxicology, 128(1):91–102, 2021. URL: https://onlinelibrary.wiley.com/doi/abs/10.1111/bcpt.13479, arXiv:https://onlinelibrary.wiley.com/doi/pdf/10.1111/bcpt.13479, doi:https://doi.org/10.1111/bcpt.13479.

417. Evgeniya Varaksina, Mikhail A. Kiskin, Konstantin A. Lyssenko, Lada N. Puntus, Vladislav Korshunov, Ricardo Oliveira Freire, Gustavo Silva, and Ilya V. Taydakov. Tuning the luminescence efficiency by perfluorination of side chains in eu3+ complexes with β-diketones of thiophene series. Phys. Chem. Chem. Phys., pages –, 2021. URL: http://dx.doi.org/10.1039/D1CP02951G, doi:10.1039/D1CP02951G.

418. Diana Vargas-Oviedo, Jaime Portilla, and Mario A. Macías. Influence of the haloaryl moiety over the molecular packing in n-phenacylbenzimidazoles crystallizing in the same space group. Journal of Molecular Structure, 1230:129869, 2021. URL: https://www.sciencedirect.com/science/article/pii/S0022286020321827, doi:https://doi.org/10.1016/j.molstruc.2020.129869.

419. P. M. Vassiliev, A. A. Spasov, D. A. Babkov, R. A. Litvinov, and A. N. Kochetkov. Neural network modeling search for multitarget rage inhibitors with different target activity spectra. Russian Chemical Bulletin, 70(3):562–566, 2021. URL: https://doi.org/10.1007/s11172-021-3125-3, doi:10.1007/s11172-021-3125-3.

420. Maria A. Vatmanidou, Konstantina Stathopoulou, Evangelos Gikas, Nektarios Aligiannis, Paraskevas P. Dallas, and Dimitrios M. Rekkas. Effect of triethanolamine as counter ion on the transdermal permeation of candesartan. Journal of Drug Delivery Science and Technology, pages 102869, 2021. URL: https://www.sciencedirect.com/science/article/pii/S1773224721005499, doi:https://doi.org/10.1016/j.jddst.2021.102869.

421. Jecika M. Velasques, Ronan F.F. de Souza, Débora E.S. Silva, Renan L. Farias, Renan D. Zanetti, Mariete B. Moreira, Javier Ellena, José C.M. Pereira, Antônio E. Mauro, Adriano B. Oliveira, and Adelino V.G. Netto. Orthopalladated tetralone oxime compounds bearing tertiary phosphines: synthesis, structure, biological and in silico studies. Journal of Organometallic Chemistry, pages 122184, 2021. URL: https://www.sciencedirect.com/science/article/pii/S0022328X21005052, doi:https://doi.org/10.1016/j.jorganchem.2021.122184.

422. K.V. Venkatachalam and Rudiger H. Ettrich. Role of aspartic acid residues d87 and d89 in aps kinase domain of human 3′-phosphoadenosine 5′-phosphosulfate synthase 1 and 2b: a commonality with phosphatases/kinases. Biochemistry and Biophysics Reports, 28:101155, 2021. URL: https://www.sciencedirect.com/science/article/pii/S2405580821002491, doi:https://doi.org/10.1016/j.bbrep.2021.101155.

423. Sant Kumar Verma, Niraj Kumar, and Suresh Thareja. Gaussian field-based comparative 3d qsar modelling for the identification of favourable pharmacophoric features of chromene derivatives as selective inhibitors of alr2 over alr1. Structural Chemistry, 2021. URL: https://doi.org/10.1007/s11224-020-01714-6, doi:10.1007/s11224-020-01714-6.

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429. Chang Wang, Ian Rosbottom, Thomas D. Turner, Sydney Laing, Andrew G. P. Maloney, Ahmad Y. Sheikh, Robert Docherty, Qiuxiang Yin, and Kevin J. Roberts. Molecular, solid-state and surface structures of the conformational polymorphic forms of ritonavir in relation to their physicochemical properties. Pharmaceutical Research, 2021. URL: https://doi.org/10.1007/s11095-021-03048-2, doi:10.1007/s11095-021-03048-2.

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431. Liangliang Wang, Junjie Ding, Li Pan, Dongsheng Cao, Hui Jiang, and Xiaoqin Ding. Quantum chemical descriptors in quantitative structure–activity relationship models and their applications. Chemometrics and Intelligent Laboratory Systems, 217:104384, 2021. URL: https://www.sciencedirect.com/science/article/pii/S0169743921001520, doi:https://doi.org/10.1016/j.chemolab.2021.104384.

432. Lun Wang, Yunhua Zheng, Dan Li, Jianhong Yang, Lei Lei, Wei Yan, Wei Zheng, Minghai Tang, Mingsong Shi, Ruijia Zhang, Xiaoying Cai, Hengfan Ni, Xu Ma, Na Li, Feng Hong, Haoyu Ye, and Lijuan Chen. Design, synthesis, and bioactivity evaluation of dual-target inhibitors of tubulin and src kinase guided by crystal structure. Journal of Medicinal Chemistry, 06 2021. URL: https://doi.org/10.1021/acs.jmedchem.0c01961, doi:10.1021/acs.jmedchem.0c01961.

433. Rui Wang, Mingjie Wen, Xu Chen, Ruxue Mu, Zhaopeng Zeng, Guang Chai, Makroni Lily, Zhiyin Wang, and Tianlei Zhang. Atmospheric chemistry of ch2oo: the hydrolysis of ch2oo in small clusters of sulfuric acid. The Journal of Physical Chemistry A, 125(12):2642–2652, 04 2021. URL: https://doi.org/10.1021/acs.jpca.1c02006, doi:10.1021/acs.jpca.1c02006.

434. Ruihong Wang, Botian Ding, and Guizhao Liang. Interaction poses, intermolecular forces, dynamic preferences between flavonoids and maltosyl-β-cyclodextrin. Journal of Molecular Liquids, pages 117068, 2021. URL: https://www.sciencedirect.com/science/article/pii/S016773222101792X, doi:https://doi.org/10.1016/j.molliq.2021.117068.

435. Shuo Wang, Jia Wang, Xiao Zhang, Xiao T. Xu, Yang Wen, Jia He, and Yuan H. Zhao. Freshwater quality criteria of four strobilurin fungicides: interspecies correlation and toxic mechanism. Chemosphere, 284:131340, 2021. URL: https://www.sciencedirect.com/science/article/pii/S0045653521018129, doi:https://doi.org/10.1016/j.chemosphere.2021.131340.

436. Teng Wang, Jun Zou, Qiong Wu, Rui Wang, Chan-Ling Yuan, Jing Shu, Bing-Bing Zhai, Xiao-Ting Huang, Ning-Zhi Liu, Feng-Yang Hua, Xi-Cheng Wang, and Wen-Jie Mei. Tanshinone iia derivatives induced s-phase arrest through stabilizing c-myc g-quadruplex dna to regulate ros-mediated pi3k/akt/mtor pathway. European Journal of Pharmacology, pages 174586, 2021. URL: https://www.sciencedirect.com/science/article/pii/S0014299921007421, doi:https://doi.org/10.1016/j.ejphar.2021.174586.

437. Zhong-Quan Wang, Yi-Rong Liu, Chun-Yu Wang, Shuai Jiang, Ya-Juan Feng, Teng Huang, and Wei Huang. Multicomponent nucleation of malonic acid involved in the sulfuric acid - dimethylamine system and its atmospheric implications. Atmospheric Environment, pages 118558, 2021. URL: https://www.sciencedirect.com/science/article/pii/S1352231021003800, doi:https://doi.org/10.1016/j.atmosenv.2021.118558.

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439. Sneha Wankar, Imran Khan, and Umar Jan Pandit. Exploration of photophysical behavior of lanthanide complex and its hybrids. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 254:119629, 2021. URL: https://www.sciencedirect.com/science/article/pii/S1386142521002055, doi:https://doi.org/10.1016/j.saa.2021.119629.

440. Xiaodong Wei, Yingxiong Ma, Zhaoyue Dong, Guowei Wang, Xiaozhong Lan, Zhihua Liao, and Min Chen. Dehydrodiconiferyl alcohol, a lignan from herpetospermum pedunculosum, alleviates cholestasis by activating pathways associated with the farnesoid x receptor. Phytomedicine, 80:153378, 2021. URL: https://www.sciencedirect.com/science/article/pii/S0944711320302099, doi:https://doi.org/10.1016/j.phymed.2020.153378.

441. J. K. Wenderott, Ban Xuan Dong, Jojo A. Amonoo, and Peter F. Green. Quantification of interactions at the polymer–substrate interface: implications for nanoscale behavior. Macromolecules, 06 2021. URL: https://doi.org/10.1021/acs.macromol.1c00517, doi:10.1021/acs.macromol.1c00517.

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444. Huan Wu, Kunling Long, Yujie Sha, Du Lu, Ying Xia, Yan Mo, Qiyuan Yang, Weiwei Zheng, Mengting Yang, and Xiao Wei. Occurrence and toxicity of halobenzoquinones as drinking water disinfection byproducts. Science of The Total Environment, 770:145277, 2021. URL: https://www.sciencedirect.com/science/article/pii/S0048969721003430, doi:https://doi.org/10.1016/j.scitotenv.2021.145277.

445. Xie Xing, Chen Chun, Fu Xiong, and Liu Rui-Hai. Influence of sargassum pallidum and the synergistic interaction mechanism of 6-gingerol and poricoic acid a on inhibiting ovalbumin glycation. Food Funct., pages –, 2021. URL: http://dx.doi.org/10.1039/D1FO01886H, doi:10.1039/D1FO01886H.

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447. Tong Xu, Jingwen Chen, Xi Chen, Huaijun Xie, Zhongyu Wang, Deming Xia, Weihao Tang, and Hong-bin Xie. Prediction models on pka and base-catalyzed hydrolysis kinetics of parabens: experimental and quantum chemical studies. Environmental Science & Technology, 02 2021. URL: https://doi.org/10.1021/acs.est.0c06891, doi:10.1021/acs.est.0c06891.

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449. Gozde Yalcin-Ozkat. Molecular modelling strategies of cancer multidrug resistance. Drug Resistance Updates, pages 100789, 2021. URL: https://www.sciencedirect.com/science/article/pii/S1368764621000479, doi:https://doi.org/10.1016/j.drup.2021.100789.

450. Bo Yang, Hongzong Si, and Honglin Zhai. Qsar studies on the ic50 of a class of thiazolidinone/thiazolide based hybrids as antitrypanosomal agents. Letters in Drug Design & Discovery, 18(4):406–415, 2021-04-01T00:00:00. URL: https://www.ingentaconnect.com/content/ben/lddd/2021/00000018/00000004/art00011.

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452. Ye Yang, Ling Liu, Huixian Wang, and Xiuhui Zhang. Molecular-scale mechanism of sequential reaction of oxalic acid with so3: potential participator in atmospheric aerosol nucleation. The Journal of Physical Chemistry A, 05 2021. URL: https://doi.org/10.1021/acs.jpca.1c02113, doi:10.1021/acs.jpca.1c02113.

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454. Osvaldo Yañez, Manuel Isaías Osorio, Carlos Areche, Alejandro Vasquez-Espinal, Jessica Bravo, Angélica Sandoval-Aldana, José M. Pérez-Donoso, Fernando González-Nilo, Maria João Matos, Edison Osorio, Olimpo García-Beltrán, and William Tiznado. Theobroma cacao l. compounds: theoretical study and molecular modeling as inhibitors of main sars-cov-2 protease. Biomedicine & Pharmacotherapy, 140:111764, 2021. URL: https://www.sciencedirect.com/science/article/pii/S0753332221005461, doi:https://doi.org/10.1016/j.biopha.2021.111764.

455. Oznur Yeni, Amira Gharbi, Stephane Chambert, Jean Rouillon, abdulrahman Allouche, Baptiste Schindler, and Isabelle Compagnon. O-acetylated sugars in the gas phase: stability, migration, positional isomers and conformation. Phys. Chem. Chem. Phys., pages –, 2021. URL: http://dx.doi.org/10.1039/D1CP04837F, doi:10.1039/D1CP04837F.

456. Tom A. Young, Joseph J. Silcock, Alistair J. Sterling, and Fernanda Duarte. Autode: automated calculation of reaction energy profiles— application to organic and organometallic reactions. Angewandte Chemie International Edition, 60(8):4266–4274, 2021. URL: https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202011941, arXiv:https://onlinelibrary.wiley.com/doi/pdf/10.1002/anie.202011941, doi:https://doi.org/10.1002/anie.202011941.

457. Qi Yu, Jingyi Feng, Jie Li, Anfei He, and G. Daniel Sheng. Mechanisms of aromatic molecule - oxygen-containing functional group interactions on carbonaceous material surfaces. Chemosphere, 275:130021, 2021. URL: https://www.sciencedirect.com/science/article/pii/S0045653521004902, doi:https://doi.org/10.1016/j.chemosphere.2021.130021.

458. Dichy Nuryadin Zain, Saeful Amin, and Indra Indra. Hubungan kuantitatif struktur-aktivitas fungisida turunan 1, 2, 4-thiadiazolin menggunakan metode austin model 1 (am1). Journal of Pharmacopolium, 2021. doi:10.36465/jop.v3i3.658.

459. Liang Zeng, Qiong Wu, Teng Wang, Li-Ping Li, Xuanhao Zhao, Kai Chen, Jiayi Qian, Li Yuan, Hui Xu, and Wen-Jie Mei. Selective stabilization of multiple promoter g-quadruplex dna by using 2-phenyl-1h-imidazole-based tanshinone iia derivatives and their potential suppressing function in the metastatic breast cancer. Bioorganic Chemistry, 106:104433, 2021. URL: https://www.sciencedirect.com/science/article/pii/S0045206820317314, doi:https://doi.org/10.1016/j.bioorg.2020.104433.

460. Ruolan Zeng, Jiyong Deng, Limin Dang, and Xinliang Yu. Correlation between the structure and skin permeability of compounds. Scientific Reports, 11(1):10076, 2021. URL: https://doi.org/10.1038/s41598-021-89587-5, doi:10.1038/s41598-021-89587-5.

461. Jie Zhang, Ning Zhao, Junnan Xu, Yiman Qi, Xinyuan Wei, and Mingtao Fan. Exploring the catalytic mechanism of a novel β-glucosidase bgl0224 from oenococcus oeni sd-2a: kinetics, spectroscopic and molecular simulation. Enzyme and Microbial Technology, 148:109814, 2021. URL: https://www.sciencedirect.com/science/article/pii/S0141022921000727, doi:https://doi.org/10.1016/j.enzmictec.2021.109814.

462. Qi Zhang, Abhishek Khetan, and Süleyman Er. A quantitative evaluation of computational methods to accelerate the study of alloxazine-derived electroactive compounds for energy storage. Scientific Reports, 11(1):4089, 2021. URL: https://doi.org/10.1038/s41598-021-83605-2, doi:10.1038/s41598-021-83605-2.

463. Yihan Zhang, Hongnan Wu, Yajing Sun, Shuyu Li, Si Liu, Lei Zheng, Lingjie Sun, Fangxu Yang, Xiaotao Zhang, and Wenping Hu. Cocrystal engineering: tuning the charge transfer excitons for highly sensitive luminescent switching materials under multiple stimuli. Science China Materials, 2021. URL: https://doi.org/10.1007/s40843-021-1892-1, doi:10.1007/s40843-021-1892-1.

464. Yonghong Zhang, Waygen Thor, Ka-Leung Wong, and Peter A. Tanner. Determination of triplet state energy and the absorption spectrum for a lanthanide complex. The Journal of Physical Chemistry C, 125(13):7022–7033, 04 2021. URL: https://doi.org/10.1021/acs.jpcc.1c00158, doi:10.1021/acs.jpcc.1c00158.

465. Yuanyuan Zhang, Yunjie Zhu, Yanan Shao, Chuan Rong, Zihan Pan, and Jie Deng. Toxicity of disinfection byproducts formed during the chlorination of sulfamethoxazole, norfloxacin, and 17β-estradiol in the presence of bromide. Environmental Science and Pollution Research, 2021. URL: https://doi.org/10.1007/s11356-021-14161-5, doi:10.1007/s11356-021-14161-5.

466. Fenning Zhao, Hongtao Xue, Chengdong Wei, Zhou Li, and Fuling Tang. First-principles study on the adsorption structure and electrical properties of p2s5-adsorbed li2s(110) surface. Surface Science, pages 121851, 2021. URL: https://www.sciencedirect.com/science/article/pii/S0039602821000558, doi:https://doi.org/10.1016/j.susc.2021.121851.

467. Lei Zhao, Fei Pan, Arshad Mehmood, Huimin Zhang, Ashfaq Ur Rehman, Jiayi Li, Shuai Hao, and Chengtao Wang. Improved color stability of anthocyanins in the presence of ascorbic acid with the combination of rosmarinic acid and xanthan gum. Food Chemistry, 351:129317, 2021. URL: https://www.sciencedirect.com/science/article/pii/S030881462100323X, doi:https://doi.org/10.1016/j.foodchem.2021.129317.

468. Xu Zhao, Xinke Zhang, Xiaoming He, Changqing Duan, and Fei He. Acetylation of malvidin-3-o-glucoside impedes intermolecular copigmentation: experimental and theoretical investigations. Journal of Agricultural and Food Chemistry, 06 2021. URL: https://doi.org/10.1021/acs.jafc.1c02378, doi:10.1021/acs.jafc.1c02378.

469. Qian Zhou, Jia-Yi Yin, Wei-Yue Liang, Dong-Mei Chen, Qing Yuan, Bao-long Feng, Ying-Hua Zhang, and Yu-Tang Wang. Various machine learning approaches coupled with molecule simulation in the screening of natural compounds with xanthine oxidase inhibitory activity. Food Funct., 12:1580–1589, 2021. URL: http://dx.doi.org/10.1039/D0FO03059G, doi:10.1039/D0FO03059G.

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