Heidar Raissi

Papers in Journals

1. Seyed Yousef Mosavian,Meissam Noroozifar,Mohammad Ali Karimi Zarchi,Zeinab Hamidi,Najmeh Sabbaghi,Derivatives of [P4-VP] 2% DVB as corrosion inhibitors for St-37 in 1 M H2SO4: an experimental and theoretical investigations,Polymer bulletin,Vol. 1,No. 1,pp. 1-30,2022,JCR،Scopus.
2. Mohammad Yahya Hanafi‑Bojd,Milad Iranshahy,Asghar Zarban,The combination of polyphenols and phospholipids as an efficient platform for delivery of natural products,Scientific Reports,Vol. 1,No. 13,pp. 1-20,2023,JCR،Scopus.
3. فرزانه فرزاد,علیرضا نخعی,مریم علائی,حیدر رئیسی،Engineering and design of a COF-coated probe for the detection and removal of flumequine and enrofloxacin antibiotics in foodstuffs: a molecular dynamics simulation approach،Discover Food،مجلد 1،شماره 5،شماره صفحات 1-12،2025،Scopus.
4. فرزانه فرزاد,عذرا هاشم زهی,سیده لیلا رضوی خوسفی,حیدر رئیسی،Significantly enhanced performance for phenol compounds removal by MOF-5 nano-composite via its surface modification،Npj clean water،مجلد 44،شماره 7،شماره صفحات 1-12،2024،ISI،JCR،Scopus.
5. seyede leila Razavi Khoosfi,azra hashemzehi,Significantly enhanced performance for phenol compounds removal by MOF-5 nano-composite via its surface modification,Npj clean water,Vol. 44,No. 7,pp. 1-12,2024,ISI،JCR،Scopus.
6. حیدر رئیسی,مهناز شهابی,علی احمدپور،In silico design and simulation of graphene oxide-based metal-organic framework nanomaterial for water purification،Applied Water Science،مجلد 8،شماره 15،شماره صفحات 1-14،2025،ISI،JCR،Scopus.
7. حیدر رئیسی,مهناز شهابی,علی احمدپور،Assessment of water purification by IRMOF-1 based on rGO as a new nanoengineered adsorbent: Insights from adsorption mechanism،Journal of Molecular Liquids،مجلد 1،شماره 400،شماره صفحات 124485-124496،2024،ISI،JCR،Scopus.
8. Sedigheh Abdollahi,The role of microplastics as vectors of antibiotic contaminants via a molecular simulation approach,Scientific Reports,Vol. 15,No. 1,pp. 27007-27021,2025,ISI،JCR،Scopus.
9. afsaneh ghahari,ha he910,Engineered crystalline polymers for effective contaminant removal from water,Scientific Reports,Vol. 1,No. 14,pp. 31869-31890,2025,ISI،JCR،Scopus.
10. _,Advanced porous covalent organic framework (COF) materials for the capture of alizarin dye and its derivatives from the aquatic environment,Applied Water Science,Vol. 8,No. 14,pp. 184-196,2024,ISI،JCR،Scopus.
11. Sedigheh Abdollahi,Examine stability polyvinyl alcohol‑stabilized nanosuspensions to overcome the challenge of poor drug solubility utilizing molecular dynamic simulation,Scientific Reports,Vol. 1,No. 14,pp. 17386-17397,2024,ISI،JCR،Scopus.
12. _,Engineered nanoparticles as Selinexor drug delivery systems across the cell membrane and related signaling pathways in cancer cells,Journal of Molecular Graphics and Modelling,Vol. 1,No. 131,pp. 108809-108817,2024,JCR،Scopus.
13. seyede leila Razavi Khoosfi,Graphene oxide and silicene as 2D platforms for complexation and intracellular delivery of siRNA,Journal of Drug Delivery Science and Technology,Vol. 1,No. 95,pp. 105514-105524,2024,ISI،JCR،Scopus.
14. ameneh zaboli arbab din mohamad,Hassan Hashemzadeh,The state of art in the prediction of efficiency and modeling of the processes of Benzene removal from water environment,Journal of Molecular Liquids,Vol. 1,No. 378,pp. 1-35,2023,ISI،JCR،Scopus.
15. seyede leila Razavi Khoosfi,Efficient immobilization of horseradish peroxidase enzyme on transition metal carbides,Journal of Molecular Liquids,Vol. 1,No. 386,pp. 1-10,2023,ISI،JCR،Scopus.
16. Halimeh Mirsalari,Afsaneh Maleki,Azim Soltanabadi,The assessment of boron nitride nanotubes and functionalized carbon nanotubes as containers for anticancer drug delivery of dacarbazine and effect of urea on adsorption process by molecular dynamics,Structural Chemistry,Vol. 3,No. 33,pp. 871-882,2022,JCR،Scopus.
17. حیدر رئیسی,سیده لیلا رضوی خوسفی,افسانه قهاری،Improvement in coenzyme Q10 's delivery by nanoliposomes shielded stable with graphene oxide،Journal of Drug Delivery Science and Technology،مجلد 1،شماره 113،شماره صفحات 107294-107314،2025،ISI،JCR،Scopus.
18. حیدر رئیسی,عاطفه صابری,آمنه زابلی,حسن هاشم زاده،Optimizing saffron bioactive extraction with deep eutectic solvents،Scientific Reports،مجلد 1،شماره 15،شماره صفحات 1-25،2025،ISI،JCR،Scopus.
19. حیدر رئیسی,سمیه همسایگان,افسانه قهاری,فرزانه فرزاد،Polymer-Modified Carbon Nanotubes as Smart Carriers for Anticancer Drug Delivery: Insights from MD and DFT Calculations،Langmuir،مجلد 33،شماره 41،شماره صفحات 21957-21980،2025،JCR،Scopus.
20. حیدر رئیسی,افسانه قهاری,احمد حاجی زاده،حسگر انتخابی بر پایه چارچوبهای آلی کووالانسی پلیآمید برای جذب و شناسایی گازهای سرطانزا در فاز آبی با کمک شبیهسازی مولکولی،شیمی و نانو شیمی،مجلد 2،شماره 4،شماره صفحات 20-36،2025،isc.
21. حیدر رئیسی,افسانه قهاری,سجاد اخضری،Architectural design of 2D covalent organic frameworks (COFs) for pharmaceutical pollutant removal،Npj clean water،مجلد 31،شماره 7،شماره صفحات 1-15،2024،ISI،JCR،Scopus.
22. حیدر رئیسی,افسانه قهاری،Ionic liquids and Graphene: The ultimate combination for High-Performance supercapacitors،Journal of Molecular Liquids،مجلد 40،شماره 401،شماره صفحات 124523-124545،2024،ISI،JCR،Scopus.
23. حیدر رئیسی,افسانه قهاری،Architectural design of anode materials for superior alkali‑ion (Li/ Na/K) batteries storage،Scientific Reports،مجلد 1،شماره 14،شماره صفحات 3959-3975،2024،ISI،JCR،Scopus.
24. حیدر رئیسی,افسانه قهاری,سمیه همسایگان،Selective detection of food contaminants using engineered gallium-organic frameworks with MD and metadynamics simulations،Scientific Reports،مجلد 1،شماره 14،شماره صفحات 18144-18160،2024،ISI،JCR،Scopus.
25. حیدر رئیسی,افسانه قهاری،Enhanced Antibiotic Pollutant Capture: Coupling Carbon Nanotubes with Covalent Organic Frameworks،Journal of Physical Chemistry C،مجلد 40،شماره 128،شماره صفحات 17141-17152،2024،JCR،Scopus.
26. حیدر رئیسی,علی بینا,آمنه زابلی ارباب دین محمد،Exploring the potential use of natural polymers to enhance the performance of MXene/MOF-5 nanocarrier in loading and co-loading of doxorubicin and curcumin،Polymer bulletin،مجلد 9،شماره 81،شماره صفحات 8383-8404،2023،JCR،Scopus.
27. َAli Bina,A strategy to improve the adsorption capacity of OPs-dye pollutants from the aqueous environment using adsorbents based on 2D transition metal carbides V2CTx,Applied Water Science,Vol. 1,No. 15,pp. 1-16,2024,ISI،JCR،Scopus.
28. Sedigheh Abdollahi,ameneh zaboli arbab din mohamad,Adsorption Efficiency of Carbon Materials for the Removal of Organic Pollutants: DDT from Aqueous Solution,Journal of Physical Chemistry B,Vol. 49,No. 127,pp. 1-11,2023,ISI،JCR،Scopus.
29. afsaneh ghahari,Design of a hydroxy channel based on the selectivity of water permeation via ions exclusion,Npj clean water,Vol. 1,No. 6,pp. 1-9,2023,JCR.
30. _,Molecular mechanism of drug transport and release through zeolitic imidazole framework nanospheres for versatile drug delivery applications,Journal of Molecular Liquids,Vol. 1,No. 371,pp. 120822-120829,2023,JCR،Scopus.
31. seyede leila Razavi Khoosfi,Validation of an MD simulation approach for electrical field responsive micelles and their application in drug delivery,Scientific Reports,Vol. 1,No. 13,pp. 1-12,2023,JCR،Scopus.
32. ameneh zaboli arbab din mohamad,Graphene Oxide Hosting a pH-Sensitive Prodrug: An In Silico Investigation of Graphene Oxide-Based Nanovehicle toward Cancer Therapy,ACS Applied Bio Materials,Vol. 1,No. 1,pp. 1-11,2023,Scopus.
33. Gholamreza Jafari,Ali Saberinasab,Phosphatidylcholine in the tear film of the eye: enhanced topical delivery of fluorometholone to the eye,Inorganic Chemistry Communications,Vol. 1,No. 150,pp. 110506-110511,2023,JCR،Scopus.
34. malihe kohani sharif,ameneh zaboli arbab din mohamad,Hassan Hashemzadeh,Exploring the potential of deep eutectic solvents for extracting bioactive compounds from tea: Insights from molecular dynamics simulations,Journal of Molecular Liquids,Vol. 1,No. 393,pp. 1-9,2023,ISI،JCR،Scopus.
35. Abdul Raqib Haqyar,Hassan Hashemzadeh,A strategy toward therapeutic improvement of electric feld-sensitive gemcitabine prodrugs in 2D metal–organic frameworks in view of their structure and interactions,Inorganic Chemistry Communications,Vol. 14,No. 135,pp. 109281-109288,2022,JCR،Scopus.
36. seyede leila Razavi Khoosfi,Strategy to improve Cu-BTC metal-organic frameworks performance in removal of Rhodamine B: MD and WT-MtD simulations assessment,Npj clean water,Vol. 1,No. 5,pp. 1-8,2022,JCR.
37. afsaneh ghahari,Proposing two-dimensional covalent organic frameworks material for the capture of phenol molecules from wastewaters,Npj clean water,Vol. 1,No. 5,pp. 1-7,2022,JCR.
38. _,A new insight into the transfer and delivery of anti- SARS-CoV-2 drug Carmofur with the assistance of graphene oxide quantum dot as a highly efficient nanovector toward COVID-19 by molecular dynamics simulation†,RSC Advances,Vol. 22,No. 12,pp. 14167-14174,2022,ISI،JCR،Scopus.
39. Ahmad Haghi,On the role of alkanethiol Au complex in the formation of gold deposits; an in-silico approach,Chemical Geology,Vol. 1,No. 610,pp. 121101-121112,2022,JCR،Scopus.
40. ameneh zaboli arbab din mohamad,roghayyeh yaghoubi,Assessment of two-dimensional materials on the biological membrane permeability of Epirubicin anti-cancer drug,Applied Surface Science,Vol. 1,No. 610,pp. 155557-155563,2022,JCR،Scopus.
41. ameneh zaboli arbab din mohamad,Faezeh Fallahi,Cation-pi interaction: A strategy for enhancing the performance of graphene-based drug delivery systems,Inorganic Chemistry Communications,Vol. 1,No. 141,pp. 109542-109550,2022,JCR،Scopus.
42. حیدر رئیسی,سمانه پاسبان موشکی،New insights into Hexakis macrocycles as a novel nano-carrier for highly potent anti-cancer treatment: A new challenge in drug delivery،Colloids and Surfaces B: Biointerfaces،مجلد 197،شماره 202،شماره صفحات 1-8،2021،JCR،Scopus.
43. حیدر رئیسی,حلیمه میرسالاری,افسانه مالکی,عظیم سلطان ابادی،Investigation of the Pristine and Functionalized Carbon Nanotubes as a Delivery System for the Anticancer Drug Dacarbazine: Drug Encapsulation،Journal of Pharmaceutical Sciences،مجلد 2،شماره 20،شماره صفحات 2005-2016،2021،ISI،JCR،Scopus.
44. حیدر رئیسی,رابعه خرم پور,حسین شکی,علی مرسلی,حسن هاشم زاده،The scrutinised DFT and MD studies on the adsorption of D-penicillamine drug on γ-Fe2O3 nanoparticle as a highly efficient carrier،MOLECULAR SIMULATION،مجلد 16،شماره 46،شماره صفحات 1-11،2020،JCR.
45. حیدر رئیسی,علی عرب,نجمه داستانی،DFT computational study towards investigating Cladribine anticancer drug adsorption on the graphene and functionalized graphene،Structural Chemistry،مجلد 31،شماره 31،شماره صفحات 1691-1705،2020،JCR،Scopus.
46. حیدر رئیسی,حیدر مرادنیا,مهناز شهابی چشمه موسی،The performance of the single-walled carbon nanotube covalently modified with polyethylene glycol to delivery of Gemcitabine anticancer drug in the aqueous environment،Journal of Biomolecular Structure and Dynamics،مجلد 1،شماره 34،شماره صفحات 1-9،2020،ISI،JCR،Scopus.
47. حیدر رئیسی,سیده لیلا رضوی خوسفی,حسن هاشم زاده,فرزانه فرزاد،Molecular Insights into the Loading and Dynamics of Anticancer Drugs on Silicene and Folic acidconjugated Silicene nanosheets: DFT calculation and MD simulation،Journal of Biomolecular Structure and Dynamics،مجلد 1،شماره 38،شماره صفحات 1-22،2020،ISI،JCR،Scopus.
48. حیدر رئیسی,حسن هاشم زاده،Understanding dual delivery of doxorubicin and paclitaxel with boron nitride and phosphorene nanosheets as highly efficient drug delivery systems،Journal of Biomolecular Structure and Dynamics،مجلد 1،شماره 34،شماره صفحات 1-6،2020،ISI،JCR،Scopus.
49. حیدر رئیسی,مجید پاکدل,سیده طاهره حسینی،Evaluation the synergistic antitumor effect of methotrexate–camptothecin codelivery prodrug from selfassembly process to acid-catalyzed both drugs release: A comprehensive theoretical study،JOURNAL OF COMPUTATIONAL CHEMISTRY،مجلد 16،شماره 41،شماره صفحات 1486-1496،2020،ISI،JCR،Scopus.
50. حیدر رئیسی,مهناز شهابی چشمه موسی،The transport of Idarubicin therapeutic agent using a novel graphene sheet as a drug delivery platform through a biomembrane،Journal of Molecular Liquids،مجلد 1،شماره 297،شماره صفحات 1-6،2020،JCR،Scopus.
51. حیدر رئیسی,مهناز شهابی چشمه موسی،Two dimensional porous frameworks of graphyne family as therapeutic delivery vehicles for Idarubicin biomolecule in silico: Density functional theory and molecular dynamics simulation،Journal of Molecular Liquids،مجلد 1،شماره 319،شماره صفحات 1-6،2020،JCR،Scopus.
52. حیدر رئیسی,مریم زابلی,مهدیه زابلی،Investigation of nanotubes as the smart carriers for targeted delivery of mercaptopurine anticancer drug،Journal of Biomolecular Structure and Dynamics،مجلد 1،شماره 39،شماره صفحات 1-14،2020،ISI،JCR،Scopus.
53. حیدر رئیسی,علی صابری نصب,حسن هاشم زاده،Predicting the efficiency of polyethylene glycol-functionalised graphene in delivery of temozolomide anticancer drug and investigating the effect of pH on the drug release process: DFT and free energy calculations،MOLECULAR SIMULATION،مجلد 18،شماره 46،شماره صفحات 1-10،2020،JCR.
54. حیدر رئیسی,نجمه داستانی,علی عرب،DFT study of Ni-doped graphene nanosheet as a drug carrier for multiple sclerosis drugs،Computational and Theoretical Chemistry،مجلد 10،شماره 1196،شماره صفحات 113114-113125،2020،JCR،Scopus.
55. حیدر رئیسی,مهدیه کامل,حسن هاشم زاده,کمال محمدی فرد،Theoretical elucidation of the amino acid interaction with graphene and functionalized graphene nanosheets: insights from DFT calculation and MD simulation،Amino Acids،مجلد 4،شماره 52،شماره صفحات 1465-1478،2020،ISI،JCR،Scopus.
56. فرزانه فرزاد,نفیسه رحمانی مقدم,حیدر رئیسی,مریم زابلی،Probing the adsorption and release mechanisms of cytarabine anticancer drug on/from dopamine functionalized graphene oxide as a highly efficient drug delivery system،Journal of Molecular Liquids،شماره صفحات 0-0،2020،JCR،Scopus.
57. فرزانه فرزاد,مریم زابلی,نفیسه رحمانی مقدم,حیدر رئیسی،Probing the adsorption and release mechanisms of cytarabine anticancer drug on/from dopamine functionalized graphene oxide as a highly efficient drug delivery system،Journal of Molecular Liquids،مجلد 1،شماره 301،شماره صفحات 112458-112470،2020،JCR،Scopus.
58. حیدر رئیسی,حسن هاشم زاده,فرزانه فرزاد،Design of New Materials Based on Functionalization of Cu-BTC for Adsorption and Separation of CH4 and CO2: GCMC and MD Simulations Study،Russian Journal of Physical Chemistry A،مجلد 7،شماره 94،شماره صفحات 1415-1421،2019،JCR،Scopus.
59. فرزانه فرزاد,زهرا قدری بورنگ,حیدر رئیسی,مهناز شهابی چشمه موسی،Molecular dynamics simulation study of Glycine tip-functionalisation of single-walled carbon nanotubes as emerging nanovectors for the delivery of anticancer drugs،MOLECULAR SIMULATION،مجلد 1،شماره 1،شماره صفحات 1-12،2019،JCR.
60. _,Development of the poly(L-histidine) grafted carbon nanotube as a possible smart drug delivery vehicle,Computers in Biology and Medicine,Vol. 11,No. 143,pp. 105336-105345,2022,JCR،Scopus.
61. _,PNIPAM/Hexakis as a thermosensitive drug delivery system for biomedical and pharmaceutical applications (vol 12, 14363, 2022),Scientific Reports,Vol. 1,No. 12,pp. 1-12,2022,JCR،Scopus.
62. َAli Bina,Conjugation of a smart polymer to doxorubicin through a pH-responsive bond for targeted drug delivery and improving drug loading on graphene oxide†,RSC Advances,Vol. 1,No. 11,pp. 18809-18817,2021,ISI،JCR،Scopus.
63. _,Design of new drug delivery platform based on surface functionalization of black phosphorus nanosheet with a smart polymer for enhancing the efficiency of doxorubicin in the treatment of cancer,Journal of Biomedical Materials Research Part A,Vol. 1,No. 109,pp. 1912-1921,2021,JCR،Scopus.
64. _,Nanotechnology-based approaches for targeting and delivery of drugs via Hexakis (m-PE) macrocycles,Scientific Reports,Vol. 1,No. 11,pp. 8256-8263,2021,JCR،Scopus.
65. afsaneh ghahari,Design of a new drug delivery platform based on surface functionalization 2D covalent organic frameworks,Journal of the Taiwan Institute of Chemical Engineers,Vol. 1,No. 125,pp. 15-22,2021,JCR،Scopus.
66. seyede leila Razavi Khoosfi,Assessment of the effect of external and internal triggers on adsorption and release of paclitaxel from the PEI functionalized silicene nanosheet: A molecular dynamic simulation,Journal of Molecular Graphics and Modelling,Vol. 1,No. 106,pp. 107930-107938,2021,JCR،Scopus.
67. ameneh zaboli arbab din mohamad,Molecular interpretation of the carbon nitride performance as a template for the transport of anti-cancer drug into the biological membrane,Scientific Reports,Vol. 1,No. 11,pp. 18981-18993,2021,JCR،Scopus.
68. Mohammad Mehdi Firoozabadi,Influence of high-electronegativity atoms on the 7 Be decay rate,Physical Review C,Vol. 1,No. 102,pp. 14606-14606,2020,JCR،Scopus.
69. Torkzadeh ,& Mahani Masoud,Zaboli Mahdiye,Stabilization of d-lactate dehydrogenase diagnostic enzyme via immobilization on pristine and carboxyl-functionalized carbon nanotubes, a combined experimental and molecular dynamics simulation study,ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS,Vol. 661,pp. 178-186,2019,JCR.
70. Mortazavifar Azam,Comparative prediction of binding affinity of Hydroxyurea anti-cancer to boron nitride and carbon nanotubes as smart targeted drug delivery vehicles,Journal of Biomolecular Structure and Dynamics,pp. 1-11,2019,ISI،JCR،Scopus.
71. _,Understanding loading, diffusion and releasing of Doxorubicin and Paclitaxel dual delivery in graphene and graphene oxide carriers as highly efficient drug delivery systems,Applied Surface Science,No. 500,pp. 144220-0,2019,JCR،Scopus.
72. خرم پور,Molecular Insight into Adsorption Affinities of Carmustine Drug on Boron and Nitrogen Doped Functionalized Single-walled Carbon Nanotubes Using Density Functional Theory Including Dispersion Correction Calculations and Molecular Dynamics Simulation,Journal of Biomolecular Structure and Dynamics,Vol. 16,No. 38,pp. 4817-4826,2019,ISI،JCR،Scopus.
73. Mahnaz Shahabi,Molecular dynamics simulation study of Glycine tip-functionalisation of single-walled carbon nanotubes as emerging nanovectors for the delivery of anticancer drugs,MOLECULAR SIMULATION,pp. 0-0,2019,JCR.
74. _,Assessment of dynamical properties of mercaptopurine on the peptide-based metal–organic framework in response to experience of external electrical fields: a molecular dynamics simulation,Journal of Molecular Modeling,Vol. 304,No. 25,pp. 0-0,2019,JCR،Scopus.
75. _,Loading and release of anticancer drug from phosphorene as a template material with high efficient carrier: From vacuum to cell membrane,Journal of Molecular Liquids,Vol. 1,No. 291,pp. 111346-0,2019,JCR،Scopus.
76. _,Enhance the efficiency of 5-fluorouracil targeted delivery by using a prodrug approach as a novel strategy for prolonged circulation time and improved permeation,International Journal of Pharmaceutics,No. 568,pp. 118491-0,2019,JCR،Scopus.
77. ,,A density functional theory-based analysis of the structural, topological and electronic properties of Gemcitabine drug adsorption on the pyrrolidine functionalized single-walled carbon nanotube,Journal of Biomolecular Structure and Dynamics,Vol. 10,No. 37,pp. 2477-2486,2019,ISI،JCR،Scopus.
78. _,Theoretical investigation insights into the temperature triggered tegafur anticancer drug release from the surface of graphene oxide nanosheet,Journal of Biomolecular Structure and Dynamics,pp. 0-0,2019,ISI،JCR،Scopus.
79. _,Predicting doxorubicin drug delivery by singlewalled carbon nanotube through cell membrane in the absence and presence of nicotine molecules: a molecular dynamics simulation study,Journal of Biomolecular Structure and Dynamics,pp. 0-0,2019,ISI،JCR،Scopus.
80. _,Carbon and boron nanotubes as a template material for adsorption of 6-Thioguanine chemotherapeutic: a molecular dynamics and density functional approach,Journal of Biomolecular Structure and Dynamics,pp. 0-0,2019,ISI،JCR،Scopus.
81. ,,,Density functional theory study towards investigating the adsorption properties of the γ-Fe2O3 nanoparticles as a nanocarrier for delivery of Flutamide anticancer drug,Adsorption,pp. 1-15,2019,JCR،Scopus.
82. ,,Understanding the role of hydrogen bonds in destruction of DNA by screening interactions of Flutamide anticancer drug with nucleotides bases: DFT perspective, MD simulation and free energy calculation,Adsorption,pp. 0-0,2019,JCR،Scopus.
83. Ali Arab,Najme Dastani,,Adsorption of Ampyra anticancer drug on the graphene and functionalized graphene as template materials with high efficient carrier,Adsorption,Vol. 1,No. 26,pp. 879-893,2019,JCR،Scopus.
84. Hossein Farsi,Shokufeh Moghiminia,Andrew Riley,Zhihai Li,The effects of electrolyte on the capacitive behavior of nanostructured molybdenum oxides,JOURNAL OF CHEMICAL TECHNOLOGY AND BIOTECHNOLOGY,Vol. 12,No. 94,pp. 3800-3805,2019,ISI،JCR،Scopus.
85. _,Using molecular dynamics simulation to explore the binding of the three potent anticancer drugs sorafenib, streptozotocin, and sunitinib to functionalized carbon nanotubes,Journal of Molecular Modeling,Vol. 159,No. 25,pp. 0-0,2019,JCR،Scopus.
86. _,A combined molecular dynamics simulation and quantum mechanics study on mercaptopurine interaction with the cucurbit 67 urils Analysis of electronic structure,Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy,Vol. 188,pp. 647-658,2018,JCR،Scopus.
87. _,Boosting BeONT Reactivity with HCN by Calcium and Magnesium Doping A DFT Investigation of Electronic Structure AIM NMR NQR and NBO Analysis,Journal of Cluster Science,Vol. 29,pp. 101-110,2018,JCR،Scopus.
88. _,Density functional theory calculations and molecular dynamics simulations of the adsorption of ellipticine anticancer drug on graphene oxide surface in aqueous medium as well as under controlled pH conditions,Journal of Molecular Liquids,Vol. 255,pp. 269-278,2018,JCR،Scopus.
89. _,Assessment of the chitosan-functionalized graphene oxide as a carrier for loading Thioguanine an antitumor drug and effect of urea on adsorption process Combination of DFT computational and Molecular Dynamics Simulation Studies,Journal of Biomolecular Structure and Dynamics,pp. 1-38,2018,ISI،JCR،Scopus.
90. Kamel Maedeh,Morsali Ali,Assessment of the adsorption mechanism of Flutamide anticancer drug on the functionalized single-walled carbon nanotube surface as a drug delivery vehicle An alternative theoretical approach based on DFT and MD,Applied Surface Science,Vol. 434,pp. 492-503,2018,JCR،Scopus.
91. Khorram Rabeeh,Morsali Ali,The computational study of the -Fe2O3 nanoparticle as Carmustine drug delivery system DFT approach,Journal of Biomolecular Structure and Dynamics,Vol. 2,No. 37,pp. 454-464,2018,ISI،JCR،Scopus.
92. Mortazavifar Azam,Theoretical Prediction of Adsorption Properties of Carmustine Drug on Various Sites of the Outer Surface of the Single-Walled Boron Nitride Nanotube and Investigation of Urea Effect on Drug Delivery by DFT and MD,Journal of Cluster Science,Vol. 29,No. 1,pp. 93-99,2018,JCR،Scopus.
93. _,Comprehensive theoretical prediction of the dynamics and stability properties of Tegafur pharmaceutical agent on the Graphene based nanostructures in aqueous environment,Applied Surface Science,Vol. 455,pp. 32-36,2018,JCR،Scopus.
94. _,Covalent organic framework as smart and high efficient carrier for anticancer drug delivery a DFT calculations and molecular dynamics simulation study,Journal of Physics D: Applied Physics,Vol. 51,pp. 345401-,2018,JCR،Scopus.
95. _,Assessment of solvent effects on the inclusion behavior of pyrazinamide drug into cyclic peptide based nanotubes as novel drug delivery vehicles,Journal of Molecular Liquids,Vol. 268,pp. 326-334,2018,JCR،Scopus.
96. Bakhtiari Akbar,Moradnia Heidar,A density functional theory-based analysis of the structural topological and electronic properties of Gemcitabine drug adsorption on the pyrrolidine functionalized single-walled carbon nanotube,Journal of Biomolecular Structure and Dynamics,Vol. 10,No. 37,pp. 2477-2486,2018,ISI،JCR،Scopus.
97. Khorram Rabeeh,Analysis of the structures energetics and vibrational frequencies for the hydrogen-bonded interaction of nucleic acid bases with Carmustine pharmaceutical agent a detailed computational approach,Structural Chemistry,Vol. 29,pp. 1165-1174,2018,JCR،Scopus.
98. Akbari Alireza,Mortazavifar Azam,DFT and MD investigations on the functionalized boron nitride nanotube as an effective drug delivery carrier for Carmustine anticancer drug,Journal of Molecular Liquids,Vol. 276,pp. 577-587,2018,JCR،Scopus.
99. _,Assessment of the chitosan-functionalized graphene oxide as a carrier for loading Thioguanine, an antitumor drug and effect of urea on adsorption process: Combination of DFT computational and Molecular Dynamics Simulation Studies,Journal of Biomolecular Structure and Dynamics,Vol. 10,No. 37,pp. 2487-2497,2018,ISI،JCR،Scopus.
100. ,,The computational study of the γ-Fe2O3 nanoparticle as Carmustine drug delivery system: DFT approach,Journal of Biomolecular Structure and Dynamics,pp. 0-0,2018,ISI،JCR،Scopus.
101. Maasoumeh Jafarpour,Screening of different interactions in oxo-manganese porphyrin dimers containing axial N-donor ligands a theoretical study,RSC Advances,Vol. 8,pp. 9770-9774,2018,ISI،JCR،Scopus.
102. _,DFT Calculations and Molecular Dynamics Simulation Study on the Adsorption of 5-Fluorouracil Anticancer Drug on Graphene Oxide Nanosheet as a Drug Delivery Vehicle,Journal of Inorganic and Organometallic Polymers and Materials,Vol. 27,No. 3,pp. 805-817,2017,JCR،Scopus.
103. _,The functionalization of carbon nanotubes to enhance the efficacy of the anticancer drug paclitaxel a molecular dynamics simulation study,Journal of Molecular Modeling,Vol. 23,No. 8,pp. 222-232,2017,JCR،Scopus.
104. _,Solvent/co-solvent effects on the electronic properties and adsorption mechanism of anticancer drug Thioguanine on Graphene oxide surface as a nanocarrier Density functional theory investigation and a molecular dynamics,Applied Surface Science,Vol. 422,pp. 1030-1041,2017,JCR،Scopus.
105. _,Investigation of graphene-based nanomaterial as nanocarrier for adsorption of paclitaxel anticancer drug a molecular dynamics simulation study,Journal of Molecular Modeling,Vol. 23,pp. 36-43,2017,JCR،Scopus.
106. _,DFT and MD study of adsorption sensitivity of aluminium phosphide nanotube towards some air pollutant gas molecules,MOLECULAR SIMULATION,Vol. 43,No. 9,pp. 675-690,2017,JCR.
107. _,Evaluation of solvent and ion effects upon leflunomide adsorption characteristics on (60) zigzag single-walled carbon nanotube and immobilized dihydroorotate dehydrogenase activity A computational DFT and experimental study,Journal of Molecular Liquids,Vol. 231,pp. 528-541,2017,JCR،Scopus.
108. _,Assessment of DFT Calculations and Molecular Dynamics Simulation on the Application of Zinc Oxide Nanotube as Hydrogen Cyanide Gas Sensor,Journal of Inorganic and Organometallic Polymers and Materials,Vol. 1,pp. 1-8,2017,JCR،Scopus.
109. _,Screening of the structural topological and electronic properties of the functionalized Graphene nanosheets as potential Tegafur anticancer drug carriers using DFT method,Journal of Biomolecular Structure and Dynamics,Vol. 1,pp. 1-13,2017,ISI،JCR،Scopus.
110. Khorram Rabeeh,Morsali Ali,Assessment of solvent effects on the interaction of Carmustine drug with the pristine and COOH-functionalized single-walled carbon nanotubes A DFT perspective,Journal of Molecular Liquids,Vol. 240,pp. 87-97,2017,JCR،Scopus.
111. Shaki Hosein,Morsali Ali,Hakimi Mohammad,Beyramabadi Ali,Mechanistic energetic and structural studies of single-walled carbon nanotubes functionalized with penicillamine,Journal of the Serbian Chemical Society,Vol. 82,No. 1,pp. 1-14,2017,JCR،Scopus.
112. _,Doped-SiCNT as a promising sensor for detection of CS2 molecule,Journal of Sulfur Chemistry,Vol. 38,No. 4,pp. 372-383,2017,JCR،Scopus.
113. Kamel Maedeh,Morsali Ali,Theoretical study of solvent and co-solvent effects on the interaction of Flutamide anticancer drug with Carbon nanotube as a drug delivery system,Journal of Molecular Liquids,Vol. 248,pp. 490-500,2017,JCR،Scopus.
114. _,Investigation of the molecular structure electronic properties AIM NBO NMR and NQR parameters for the interaction of Sc Ga and Mg-doped (6 0) aluminum nitride nanotubes with COCl2 gas by DFT study,JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY,Vol. 84,No. 1,pp. 99-114,2016,JCR،Scopus.
115. _,Solvent effects on the structural electronic properties and intramolecular N H O hydrogen bond strength of 5-aminomethylene-pyrimidine-2 4 6 trion with DFT calculations,Journal of Molecular Liquids,Vol. 215,pp. 77-87,2016,JCR،Scopus.
116. ,,,Solvent effects on the stability and the electronic properties of histidine/Pd-doped single-walled carbon nanotube biosensor,Journal of Molecular Liquids,Vol. 214,pp. 313-318,2016,JCR،Scopus.
117. _,Theoretical calculations of intramolecular hydrogen bond of the 2-Amino-2 4 6-cycloheptatrien-1-one in the gas phase and solution Substituent effects and their positions,Journal of Theoretical and Computational Chemistry,Vol. 15,No. 7,pp. 1650063-1650087,2016,JCR،Scopus.
118. _,Molecular dynamics simulation and quantum chemical studies on the investigation of aluminum nitride nanotube as phosgene gas sensor,JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY,Vol. 86,No. 3,pp. 305-322,2016,JCR،Scopus.
119. farzad Farzaneh,DFT study of the adsorption of H2S H2Se and SO2 gas molecules on the surface of Fullerene,International Journal of Advanced Biotechnology and Research,Vol. 7,No. 5,pp. 1227-1232,2016,ISI.
120. Farzad Farzaneh,First-principles investigation of graphene sheet for sensing carbon dioxide,International Journal of Advanced Biotechnology and Research,Vol. 7,No. 5,pp. 1233-1238,2016,ISI.
121. _,The influence of nicotine on pioglitazone encapsulation into carbon nanotube the investigation of molecular dynamic and density functional theory,Journal of Biomolecular Structure and Dynamics,Vol. 7,pp. 1-15,2016,ISI،JCR،Scopus.
122. ,,,,A theoretical study on the structure of 2-amino-1 3 4-thiadiazole and its 5-substituted derivatives in the gas phase water THF and DMSO solutions,Journal of Molecular Liquids,Vol. 203,pp. 137-142,2015,JCR،Scopus.
123. _,Structural QTAIM thermodynamic properties bonding aromaticity and NMR analyses of cation interactions of mono and divalent metal cations ( Li Na K Be2,Journal of Theoretical and Computational Chemistry,Vol. 14,No. 6,pp. 1550044-1550076,2015,JCR،Scopus.
124. _,The analysis of electronic structures adsorption properties NBO QTAIM and NMR parameters of the adsorbed hydrogen sulfide on various sites of the outer surface of aluminum phosphide nanotube a DFT study,Structural Chemistry,Vol. 26,pp. 1059-1075,2015,JCR،Scopus.
125. _,Investigation of adsorption properties of CS2 on interior and exterior surfaces of single-walled silicon-carbide nanotubes and effect of applied electric field electronic structure charge density and NMR studies,RSC Advances,Vol. 5,pp. 84022-84037,2015,ISI،JCR،Scopus.
126. _,Effects of the HCN adsorption on the structural and electronic parameters of the beryllium oxide nanotube,Structural Chemistry,Vol. 1,pp. 1-15,2015,JCR،Scopus.
127. _,Quantum chemical study on influence of the substitution effect on the structural and electronic properties and intramolecular hydrogen bonding of 2-nitrophenyl hydrosulfide in ground and electronic excited state,Structural Chemistry,Vol. 26,pp. 971-987,2015,JCR،Scopus.
128. ,,The hybrid of Pd and SWCNT (Pd loaded on SWCNT) as an efficient sensor for the formaldehyde molecule detection A DFT study,Sensors and Actuators B: Chemical,Vol. 212,pp. 55-62,2015,ISI،JCR،Scopus.
129. Maasoumeh Jafarpour,A DFT investigation of axial N-donor ligands effects on the high valent manganese-oxo meso-tetraphenyl porphyrin,Journal of Porphyrins and Phthalocyanines,Vol. 19,pp. 651-662,2015,JCR،Scopus.
130. Maasoumeh Jafarpour,Stereoelectronic effects of porphyrin ligand on the oxygen transfer efficiency of high valent manganese-oxo porphyrin species A DFT study,Journal of Porphyrins and Phthalocyanines,Vol. 19,pp. 1130-1139,2015,JCR،Scopus.
131. Maasoumeh Jafarpour,Significant hydrogen-bonding effect on the reactivity of high-valent manganese(V) oxo porphyrins in C H bond activation A DFT study,Journal of Porphyrins and Phthalocyanines,Vol. 19,pp. 1197-1203,2015,JCR،Scopus.
132. ,,Molecular structure and bonding character of mono and divalent metal cations (Li Na K Be2 Mg2 and Ca2 ) with substituted benzene derivatives AIM NBO and NMR analyses,Structural Chemistry,Vol. 25,pp. 1327-1342,2014,JCR،Scopus.
133. Mohammad ali Nasseri,Ali Allahresani,Grafting of a chiral Mn(iii) complex on graphene oxide nanosheets and its catalytic activity for alkene epoxidation,RSC Advances,Vol. 4,pp. 26087-26094,2014,ISI،JCR،Scopus.
134. Mohammad ali Nasseri,Ali Allahresani,Mild oxidation of alkenes catalyzed by Fe3O4/SiO2 nanoparticles,Reaction Kinetics, Mechanisms and Catalysis,Vol. 112,pp. 397-408,2014,JCR،Scopus.
135. _,Molecular structure conformational stability energetic and intramolecular hydrogen bonding in ground and electronic excited state of 3-mercapto propeneselenal,Structural Chemistry,Vol. 25,pp. 1153-1164,2014,JCR،Scopus.
136. _,Theoretical study of substituents effects on characteristics of resonance-assisted hydrogen bond in (Z)-(thionitrosomethylene)hydrazine and its derivatives in ground and electronic excited state,Structural Chemistry,Vol. 25,pp. 1099-1109,2014,JCR،Scopus.
137. _,Immunosuppressive agent leflunomide A SWNTs-immobilized dihydroortate dehydrogenase inhibitory effect and computational study of its adsorption properties on zigzag single walled (6 0) carbon and boron nitride nanotubes as controlled drug delivery devices,European Journal of Pharmaceutical Sciences,Vol. 56,pp. 37-54,2014,JCR،Scopus.
138. _,Comprehensive study of the structural and electronic properties of complexes formed by M z (Li Na K Be 2 Mg 2,Journal of Sulfur Chemistry,Vol. 36,pp. 48-66,2014,JCR،Scopus.
139. _,Electronic structures intramolecular hydrogen bond interaction and aromaticity of substituted 4-amino-3-penten-2-one in ground and electronic excited state,Structural Chemistry,Vol. 25,No. 6,pp. 505-505,2014,JCR،Scopus.
140. Mohammad ali Nasseri,Ali Allahresani,A new application of nano-graphene oxide as a heterogeneous catalyst in crossed,Iranian Journal of Catalysis,Vol. 4,No. 1,pp. 33-40,2014,isc،Scopus.
141. Hossein Farsi,Comparative optical and electrochemical studies of nanostructured NiTiO3 and NiTiO3-TiO2 prepared by a low temperature modified Sol-Gel route,Electrochimica Acta,Vol. 132,pp. 512-523,2014,JCR،Scopus.
142. Hossein Farsi,Quantum chemical studies on molecular conformations, energetic and intramolecular hydrogen bonding in ground and electronic excited state of (thioxosilyl) ethyleneselenol,Journal of Sulfur Chemistry,Vol. 2,No. 35,pp. 152-163,2014,JCR،Scopus.
143. Khanmohammadi Azadeh,yoosefian mehdi,Ab initio and DFT studies on 1-(thionitrosomethylene) hydrazine conformers energies and intramolecular hydrogen-bond strength,Structural Chemistry,Vol. 24,No. 4,pp. 1123-1133,2013,JCR،Scopus.
144. _,CONFORMATIONAL PROPERTIES AND INTRAMOLECULAR HYDROGEN BONDING OF 3-AMINO-PROPENESELENAL AN AB INITIO AND DENSITY FUNCTIONAL THEORY STUDIES,Journal of Theoretical and Computational Chemistry,Vol. 12,pp. 1350025-1350033,2013,JCR،Scopus.
145. Hossein Farsi,THEORETICAL INVESTIGATION OF SUBSTITUTION EFFECT IN 3-MERCAPTO-PROPENETHIAL,Journal of Theoretical and Computational Chemistry,Vol. 12,pp. 1350045-1350078,2013,JCR،Scopus.
146. _,Molecular structure vibrational assignments conformational stability ground and excited state hydrogen-bonding analysis of 2-Nitroso vinyl amine,Journal of Theoretical and Computational Chemistry,Vol. 12,pp. 1350072-1350100,2013,JCR،Scopus.
147. Hossein Farsi,Quantum chemical studies on molecular conformations energetic and intramolecular hydrogen bonding in ground and electronic excited state of (thioxosilyl) ethyleneselenol,Journal of Sulfur Chemistry,Vol. 35,pp. 152-163,2013,JCR،Scopus.
148. _,Substituent effect on the reaction mechanism of proton transfer in formamide,International Journal of Quantum Chemistry,Vol. 112,pp. 2378-2381,2012,JCR،Scopus.
149. Hajiabadi H, Nowroozi A.R,Hasani M,Mohammadzadeh Jahani P,A comparative study of open-close and related rotamers methods to evaluate the intramolecular hydrogen bond energies in 3-imino-propen-1-ol and its derivatives,International Journal of Quantum Chemistry,Vol. 112,pp. 1384-1391,2012,JCR،Scopus.
150. _,The effect of substitution on structure intramolecular hydrogen bonding strength electron density and resonance in 3-amino 2-iminomethyl acryl aldehyde,Journal of Theoretical and Computational Chemistry,Vol. 11,No. 5,pp. 925-939,2012,JCR،Scopus.
151. _,Hydrogen bond studies in substituted imino-acetaldehyde oxime,Computational and Theoretical Chemistry,Vol. 996,pp. 68-75,2012,JCR،Scopus.
152. _,Comprehensive study of the interaction between hydrogen halides and methanol derivatives,International Journal of Quantum Chemistry,Vol. 112,pp. 2782-2786,2012,JCR،Scopus.
153. _,Theoretical study on -aminoacroleine Density functional theory atoms in molecules theory and natural bond orbitals studies,Journal of Chemical Sciences,Vol. 124,No. 3,pp. 731-739,2012,JCR،Scopus.
154. _,Synthesis and theoretical study of intramolecular hydrogen bond at two possible positions in pyrazolo 1 2-b phthalazine,Chinese Journal of Chemistry,Vol. 30,pp. 779-784,2012,JCR،Scopus.
155. _,Conformational study of the (z)- (2-iminoethylidone)silyl amine at the MP2 DFT and G2MP2 levels,Computational and Theoretical Chemistry,Vol. 983,pp. 1-6,2012,JCR،Scopus.
156. _,Conformational study molecular structure and S..HN S..HN intramolecular hydrogen bond in thioformyl-3-aminoacrylaldehyde,Journal of Sulfur Chemistry,Vol. 33,No. 1,pp. 75-85,2012,JCR،Scopus.
157. Nowroozi A.,Evaluation of the origin of conformational and tautomeric preferences in N-formylformamide - A quantum chemical study,International Journal of Quantum Chemistry,Vol. 112,pp. 489-497,2012,JCR،Scopus.
158. Hakimi Mohammad,Kukovec Boris ,& Marko,Pouyanmehr Leila,Mohr Fabian,Esther Schuh,Solvent Free synthesis and crystal structure of s-cis and s-trans N N-bis (2-hydroxy cyclohexyl ethane-1 2-diamine),Structural Chemistry,Vol. 24,pp. 81-88,2012,JCR،Scopus.
159. shakhs Imampour Jalal,Karimi Mohammad,Theoretical Description of Substituent E ects in 2 4-Pentanedione AIM NBO and NMR Study,Bulletin of the Chemical Society of Japan,Vol. 85,No. 1,pp. 87-92,2012,JCR،Scopus.
160. ,,Theoretical study on - aminoacrolein Density functional theory atoma in molecules theory and natural bond orbitals studies,Journal of Chemical Sciences,Vol. 124,No. 3,pp. 731-739,2012,JCR،Scopus.
161. ,,,,A comparative study in 3-imino-propen-1-ol and its derivatives,International Journal of Quantum Chemistry,Vol. 112,pp. 1384-1391,2012,JCR،Scopus.
162. Maasoumeh Jafarpour,Stoeckli ,& Evans Helen,Economical Oxygenation of Olefins and Sulfides Catalyzed by New Molybdenum(VI) Tridentate Schiff Base Complexes Synthesis and Crystal Structure,Zeitschrift fur Anorganische und Allgemeine Chemie,Vol. 638,No. 6,pp. 1023-1030,2012,JCR،Scopus.
163. ,,,Theoretical Description of Substituent Effects in 2,4-Pentanedione: AIM, NBO, and NMR Study,Bulletin of the Chemical Society of Japan,Vol. 1,No. 85,pp. 87-92,2012,JCR،Scopus.
164. ,,,Substituent effect on structure electron density and intramolecular hydrogen bonding in nitroso-oxime methane,International Journal of Quantum Chemistry,No. 111,pp. 3505-3516,2011,JCR،Scopus.
165. ,Hajiabadi H,Jahani P.M,Reinvestigation of intramolecular hydrogen bond in malonaldehyde derivatives An ab initio AIM and NBO study,International Journal of Quantum Chemistry,No. 111,pp. 3040-3047,2011,JCR،Scopus.
166. Nowroozi A.R, Roohi H, Poorsargol M,Jahani P.M,Hajiabadi H,N-H S and S-H N intramolecular hydrogen bond in -thioaminoacrolein A quantum chemical study,International Journal of Quantum Chemistry,No. 111,pp. 3008-3016,2011,JCR،Scopus.
167. Nowroozi A.R,Ab initio and DFT computational studies on molecular conformations and strength of the intramolecular hydrogen bond in different conformers of 3-amino-2-iminomethyl acryl aldehyde,Journal of Molecular Structure-theochem,No. 966,pp. 299-305,2011,ISI،JCR.
168. Nowroozi A.R, Roohi H,Hajiabadi H,Khalilinia E, Birgan M.N,O-H S intramolecular hydrogen bond in thiomalonaldehyde derivatives A quantum chemical study,Journal of Molecular Structure-theochem,No. 963,pp. 517-524,2011,ISI،JCR.
169. Hossein Farsi,,Theoretical study of the effects of substitution solvation and structure on the interaction between nitriles and methanol,International Journal of Quantum Chemistry,Vol. 112,pp. 1273-1284,2011,JCR،Scopus.
170. Maasoumeh Jafarpour,Factors affecting the reactivity and selectivity in the oxidation of sulfides with tetra-n-butylammonium peroxomonosulfate catalyzed by Mn (III) porphyrins Significant nitrogen donor effects,Polyhedron,Vol. 30,pp. 592-598,2011,JCR،Scopus.
171. Hossein Farsi,,On the pseudocapacitive behavior of nanostructured molybdenum oxide,JOURNAL OF SOLID STATE ELECTROCHEMISTRY,Vol. 14,pp. 643-650,2010,JCR،Scopus.
172. Hossein Farsi,gobal ferydoon,The pH effects on the capacitive behavior of nanostructured molybdenum oxide,JOURNAL OF SOLID STATE ELECTROCHEMISTRY,Vol. 14,pp. 681-686,2010,JCR،Scopus.
173. ,,,,The effects of substituitions on structure electron density resonance and intramolecular hydrogen bonding strength in a mercapto-propenethial,Journal of Molecular Structure-theochem,Vol. 960,pp. 1-9,2010,ISI،JCR.
174. Hossein Farsi,Intramolecular hydrogen bonding in 3-imino-propenylamine Theoretical investigations,International Journal of Quantum Chemistry,Vol. 109,pp. 1609-1616,2009,JCR،Scopus.
175. Flotation separation and electrotermal atomic absorption spectrometric determination of thallium in wastewater samples,Annali di Chimica,No. 96,pp. 17-23,2006,ISI،JCR.

Heidar Raissi

Professor Heidar Raissi

Heidar Raissi

Papers in Conferences

Papers in Journals