Hosein Rouhi

Journal Paper

1. "Recent advancements over the past four years in ESIPT-based organic lasers"
   1- حسين روحی
   DYES AND PIGMENTS, 2025
2. "Recent progress in ESIPT-based fluorescent chemosensors for detection of Zn2+, Mg2+ and Cu2+"
   1- حسين روحی
   DYES AND PIGMENTS, 2024
3. "Exploring the photophysical properties of flavone-based dyes as an anti-angiogenic agent and with fluorescence emission in the near-infrared (NIR) region: a TD-DFT study"
   1- حسين روحی 2- وحیده پورقاسم
   MOLECULAR PHYSICS, 2024
4. "Fine-tuning the photophysical properties of Imidazo[1,2-a]pyridine-based dyes by the change in substituent and solvent media: DFT and TD-DFT studies"
   1- محدثه زرگریان 2- حسين روحی
   MOLECULAR PHYSICS, 2024
5. "The structural, electronic and thermodynamic properties of the designed p-benzoquinone based dicationic ionic liquids: insight from DFT–GD3 and QTAIM"
   1- حسين روحی 2- ساجده حبیبی پور 3- خاطره غیوری
   Molecular Systems Design & Engineering, 2024
6. "Tuning the photophysical properties of ESIPT active unsymmetrical azine dyes by the change in the substituent and solvent: TD-PBE0 and TD-CAM-B3LYP studies"
   1- حسين روحی 2- طاهره پوریحیی
   Molecular Systems Design & Engineering, 2024
7. "Adsorption and sensing of CS2, H2S and COS gases by pure and metal (Cr, Fe, Ni and Zn) doped GaN nanosheets: a DFT-D study"
   1- ملودی یکتا 2- محمد علی زنجانچی 3- حسين روحی 4- نسترن عسگری
   MOLECULAR PHYSICS, 2023
8. "TD-DFT study of the excited state intramolecular proton transfer (ESIPT) mechanism and photophysical properties in coumarin–benzothiazole derivatives: substitution and solvent effects"
   1- حسين روحی 2- طاهره پوریحیی
   Molecular Systems Design & Engineering, 2023
9. "Adsorption of HCN, HNC and CH3CN toxic gases on the M-doped (M = Cr, Fe, Ni and Zn) GaNNS: A DFT-D study"
   1- ملودی یکتا 2- محمد علی زنجانچی 3- حسين روحی
   COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 2023
10. "Tuning the photophysical and photo acidic properties of N-methyl-6-oxyquinolonium-based ionic liquid dyes: the role of solvent and substitution effects investigated by a TD-D3-DFT approach"
    1- سمیه حسینی 2- حسين روحی
    Molecular Systems Design & Engineering, 2023
11. "Physicochemical properties of the N-methyl-6-hydroxyquinolinium–based protic ionic liquids in the gas and solution media: M06–2X-GD3/6–311 +  + G(d,p) study"
    1- حسين روحی 2- سمیه حسینی
    IONICS, 2023
12. "Assessing the performance of Al- and Ga-doped BNNTs for sensing and delivering Cytarabine and Gemcitabine anticancer drugs: a M06-2X study"
    1- حسين روحی 2- مینو روحی 3- احمد فصیحی
    MOLECULAR PHYSICS, 2023
13. "Transition metals (Fe, Ni and Zn) doped GaN nanosheets and their adsorption performance towards SO2 and NO2 toxic gases: A DFT-D approach"
    1- حسين روحی 2- نسترن عسکری
    MATERIALS CHEMISTRY AND PHYSICS, 2022
14. "Mechanism of a photo-induced ring-opening reaction in benzothiazolinic spiropyran BTSP–X1-3 (X1–3 = NO2, OMe, and NH2) derivatives in gas and solvent media: a TD-CAM-B3LYP study"
    1- حسين روحی 2- طیبه رستمی
    NEW JOURNAL OF CHEMISTRY, 2022
15. "The role of the donor group and electronaccepting substitutions inserted in π-linkers in tuning the optoelectronic properties of D–p–A dye-sensitized solar cells: a DFT/TDDFT study"
    1- حسين روحی 2- نفیسه معتمدی فر
    RSC Advances, 2022
16. "Computational evidence of new putative allosteric sites in the acetylcholinesterase receptor"
    1- بهناز مقدم 2- میترا آشوری 3- حسين روحی 4- محمدحسین کریمی جعفری
    JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2021
17. "Molecular engineering of the efficiency of new thieno[3,2-b]thiophene-based metal-free dyes owning different donor and π-linkers groups for use in the dye-sensitised solar cells: a quantum chemical study"
    1- حسين روحی 2- نفیسه معتمدی فر
    MOLECULAR PHYSICS, 2021
18. "Adsorption behaviour of NO, NO2, CO and CS2 molecules on the surface of carbon-doped gallium nitride nanosheet: A DFT study"
    1- حسين روحی 2- نسترن عسکری
    SURFACE SCIENCE, 2021
19. "Synthesis and characterization of dicationic and monocationic fluorine-containing DBU based ionic liquids: Experimental and quantum chemical approaches"
    1- سارا فلاح قاسمی 2- حسين روحی 3- سید مرتضی مهرداد 4- کورش رادمقدم 5- خاطره عیوری
    JOURNAL OF MOLECULAR STRUCTURE, 2021
20. "Adsorption performance of TM doped (TM = Fe, Ni, Cr and Zn) silicon carbide nanotubes towards formaldehyde: a DFT-M06-L study"
    1- حسين روحی 2- نسترن عسکری
    MOLECULAR PHYSICS, 2021
21. "Experimental and theoretical probing of the physicochemical properties of ionic liquids composed of [Bn-DBU]þ cation and various anions"
    1- سارا فلاح قاسمی گیلده 2- حسين روحی 3- سید مرتضی مهرداد 4- کورش رادمقدم 5- خاطره غیوری
    Journal of Molecular Structure, 2020
22. "Physicochemical properties of the imidazolium-based dicationic ionic liquids (DILs) composed of ethylene π-spacer by changing the anions: a quantum chemical approach"
    1- دکتر حسين روحی 2- سارا فلاح گیلده 3- خاطره غیوری 4- پریماه فتحی
    Ionics, 2020
23. "Mechanism of the photo triggered ring-opening reaction of spiropyran derivatives (SP-X1-7; X1-7 = H, NO2, CF3, CN, OH, OMe and NMe2) in the gas phase and various solvent media: A GD3-TD-DFT approach"
    1- دکتر حسين روحی 2- طیبه رستمی
    Journal of Photochemistry and Photobiology A: Chemistry, 2020
24. "The interplay between anion-π and H-bonding interactions in X−···s-Triazine···(HF)n(HCl)3-n (X = F−, Cl− and CN−) complexes: DFT and DFT-D study"
    1- حسين روحی 2- علیرضا صفری
    Molecular Physics, 2020
25. "Tuning the electronic properties of SiC nanosheets decorated by Lin (n = 1–3) for the anode of lithium-ion batteries"
    1- حسين روحی 2- طاهره لطفی
    Molecular Physics, 2020
26. "Adsorption of cytarabine and gemcitabine anticancer drugs on the BNNT surface: DFT and GD3-DFT approaches"
    1- حسين روحی 2- احمد فصیحی 3- خاطره غیوری
    ADSORPTION, 2020
27. "Exploring the electrochemical windows of Triazolium-based [PhMTZ][X1–7] ionic liquids (ILs) at MP2/Aug-cc-pVDZ level of theory by using thermochemical cycle in IL media"
    1- حسين روحی 2- رویا صالحی
    Journal of Electroanalytical Chemistry, 2020
28. "Experimental and DFT mechanistic insights into one-pot synthesis of 1H-pyrazolo[1,2-b]- phthalazine-5,10-diones under catalysis of DBU-based ionic liquids"
    1- سارا فلاح قاسمی 2- سید مرتضی مهرداد 3- حسين روحی 4- خاطره غیوری 5- سحر فلاح قاسمی 6- کورش رادمقدم
    New journal of chemistry, 2020
29. "Theoretical investigation of nitric oxide adsorption on the surface of pure and metal (Ti, Cr, Fe, Ni and Zn) doped gallium nitride nanosheets"
    1- حسين روحی 2- نسترن عسگری
    Physica E: Low-dimensional Systems and Nanostructures, 2020
30. "Adsorption performance of M-doped (M ¼ Ti and Cr) gallium nitride nanosheets towards SO2 and NO2: a DFT-D calculation"
    1- حسين روحی 2- نسترن عسگری
    RSC Advances, 2020
31. "Exploring the physicochemical properties of para-xylyl linked DBU-based dicationic ionic liquids consist of various anions: A GD3–M06–2X study"
    1- دکتر حسين روحی 2- سارا فلاح قاسمی گیلده 3- سید مرتضی مهرداد 4- خاطره غیوری
    Journal of Molecular Liquids, 2020
32. "AXIAL STRAIN TUNING OF THE ELECTRONIC AND STRUCTURAL PROPERTIES OF A (6.0) SILICON CARBIDE NANOTUBE CONTAINING AN IONIC SI-C BOND: A QUANTUM CHEMICAL APPROACH"
    1- حسين روحی 2- سپیده شیربینا 3- لیلا ملکی
    JOURNAL OF STRUCTURAL CHEMISTRY, 2020
33. "Substituent effects on the halogen and pnictogen bonds characteristics in ternary complexes 4-YPhNH2PH2FClX (Y = H, F, CN, CHO, NH2, CH3, NO2 and OCH3, and X = F, OH, CN, NC, FCC and NO2): A theoretical study"
    1- طاهره تندرو 2- دکتر حسين روحی
    JOURNAL OF CHEMICAL SCIENCES, 2020
34. "Exploring the adsorption of CO toxic gas on pristine and M-doped (M = Ti, Cr, Fe, Ni and Zn) GaN nanosheets"
    1- دکتر حسين روحی 2- نسترن عسکری
    New Journal of Chemistry, 2019
35. "Fine-tuned dualfluorescence behavior of N-substituted aniline-imidazopyridine based switches: Mechanistic understanding, substituent and solvent effects"
    1- دکتر حسين روحی 2- پروانه علیزاده
    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2019
36. "Tuning the physicochemical properties of the single-walled boron nitride nanotube by covalent grafting of triazolium-based [MTZ][X1–3](X1–3= NTf2 − ,TfO − and BF4 − ) ionic liquids in the gas phase and solvent media: A quantum chemical approach"
    1- رویا صالحی 2- دکتر حسين روحی
    Journal of Molecular Liquids, 2019
37. "Decomposition mechanism of the phenylaminyl C6H5N%H radical to propargyl and acetylene: A M06-2X, CBS-QB3 and G4 study"
    1- دکتر حسين روحی 2- بهناز مقدم
    Chemical Physics Letters, 2019
38. "Design and synthesis of novel bis-hydroxychalcones with consideration of their biological activities"
    1- رقیه شریفی 2- نصرت الله محمودی 3- حسین غفوری استیار 4- دکتر حسين روحی 5- وحیده پورقاسم
    Research on Chemical Intermediates, 2018
39. "Iodometric Determination of Hydroperoxides in Hydrocarbon Autoxidation Reactions Using Triphenylphosphine Solution as a Titrant: A New Protocol"
    1- دکتر حسين روحی 2- مهرداد رجبی
    Industrial & Engineering Chemistry Research, 2018
40. "Fine-tuning the photophysical properties of the five quinolin based nanophotoswitches in the gas phase, polar and nonpolar solvents: A TD-DFT approach"
    1- دکتر حسين روحی 2- حمیدرضا شیرخانی 3- حمیرا محبوب
    Journal of Luminescence, 2018
41. "Noncatalytic Liquid Phase Air Oxidation of Ethylbenzene to 1‑Phenyl Ethyl Hydroperoxide in Low Oxygen Volume Fraction"
    1- دکتر حسين روحی 2- مهرداد رجبی
    Org. Process Res. Dev, 2018
42. "Fine tuning the emission wavelengths of the 7-hydroxy-1-indanone based nano-structure dyes: Near-infrared (NIR) dual emission generation with large stokes shifts"
    1- دکتر حسين روحی 2- پروانه علیزاده
    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2018
43. "Influence of functionalized multi-layer graphene on adhesion improvement and corrosion resistance performance of zinc-rich epoxy primer"
    1- سمیه محمدی 2- دکتر حسين روحی
    CORROSION ENGINEERING, SCIENCE AND TECHNOLOGY, 2018
44. "Exploring the pnicogen bond non-covalent interactions in 4-XPhNH2:PFnH3-n complexes (n = 1–3, X = H, F, CN, CHO, NH2, CH3, NO2 and OCH3)"
    1- دکتر حسين روحی 2- طاهره تندرو
    JOURNAL OF FLUORINE CHEMISTRY, 2017
45. "Molecular engineering of the electronic, structural, and electrochemical properties of nanostructured 1-methyl-4-phenyl 1,2,4 triazolium-based [PhMTZ][X1–10]ionic liquids through anionic changing"
    1- دکتر حسين روحی 2- رویا صالحی
    IONICS, 2017
46. "Exploring electronic properties and NO gas sensitivity of Si-doped SW-BNNTs under axial tensile strain"
    1- دکتر حسين روحی 2- لیلا ملکی 3- مریم عرفانی
    JOURNAL OF MATERIALS SCIENCE, 2017
47. "Non-covalent green functionalization of boron nitride nanotubes with tunable aryl alkyl ionic liquids: A quantum chemical approach"
    1- دکتر حسين روحی 2- خاطره غیوری 3- رویا صالحی
    Journal of Molecular Liquids, 2017
48. "Molecular engineering of the photo switching in the ortho chromophores of the nanostructured greenfluorescence protein"
    1- دکتر حسين روحی 2- رقیه نخستین
    Journal of Luminescence, 2017
49. "Influence of axial tensile strain on the electronic and structura lproperties aswellas NO gas sensitivity and reactivity of C-doped SW-BNNTs"
    1- دکتر حسين روحی 2- لیلا ملکی
    SURFACE SCIENCE, 2017
50. "Studying the association of rs587777844 KISS1R gene polymorphism with infertility in a woman population from Guilan province"
    1- زکیه سیاهپوش 2- حميد رضا وزيری 3- دکتر حسين روحی
    Pars Journal of Medical Sciences, 2017

Conference Paper

1. "Interaction of Polyphenols with Nerve Growth Factor: A Docking Studies"
   1- دکتر حسين روحی 2- وحیده پورقاسم
   بیست و دومین کنفرانس شیمی فیزیک انجمن شیمی ایران,
2. "The Influence of Li Atoms on Electronic and Structural Properties of Silicon Carbide Nano sheets"
   1- دکتر حسين روحی 2- طاهره لطفی
   بیست و دومین کنفرانس شیمی فیزیک انجمن شیمی ایران,
3. "The Investigation of Thermal Conversion of Spiropyran to Merocyanine and its Derivatives"
   1- دکتر حسين روحی 2- طیبه رستمی
   بیست و دومین کنفرانس شیمی فیزیک انجمن شیمی ایران,
4. "Improvement of adhesion and cathodic disbondment resistance of zinc rich epoxy coating by functionalized graphite nano-platelets"
   1- سمیه محمدی 2- دکتر حسين روحی
   اولین کنفرانس ملی میکرو/نانو فناوری,
5. "Photoswitching in 11H- indeno[1,2-b]quinolin-4-ol (HIQO): A TD-DFT approach"
   1- حمیرا محبوب 2- دکتر حسين روحی
   بیستمین کنفرانس شیمی فیزیک ایران,
6. "The study of photo-tautomerization in Coumarin-benzothiazole as a drugnanocarrier"
   1- طاهره پور یحیا 2- دکتر حسين روحی
   بیستمین کنفرانس شیمی فیزیک ایران,
7. "Interaction between nanostructured tetrazolium based ionic liquids and aromatic sulfur compounds: A M062X functional approach"
   1- نرگس پور قاسم 2- دکتر حسين روحی
   بیستمین کنفرانس شیمی فیزیک ایران,
8. "PhYSICOCHEMICAL PROPERTIES OF [PhMT][Y1-10] ENERGETIC IONIC LIQUID: STRUCTURES, BINDING ENERGIES, AND VIBRATIONAL FREQUENCIES"
   1- دکتر حسين روحی 2- رویا صالحی
   19th Iranian Physical Chemistry Conference,
9. "PHYSICOCHEMICAL AND ELECTROCHEMICAL CHARACTERIZATIONS OF THE NANOSTRUCTURED PHENYL METHYL TRIAZOLIUM BASED IONIC LIQUIDS: A QUANTUM CHEMISTRY STUDY"
   1- دکتر حسين روحی 2- حسین ایلوخانی 3- فرشته روحانی
   19th Iranian Physical Chemistry Conference,
10. "EXPLORING THE PNICOGEN BOND IN THE X-Ph-NH2:PFnH3-n COMPLEXES USING AB INITIO APPROACH"
    1- دکتر حسين روحی 2- طاهره تندرو
    19th Iranian Physical Chemistry Conference,
11. "QUANTUM CHEMICAL INVESTIGATION OF GROUND AND EXCITED INTRAMOLECULAR PROTON TRANSFER IN 2-(3H-INDOL-2-YL) PHENOL"
    1- دکتر حسين روحی 2- طاهره مهرینژاد
    19th Iranian Physical Chemistry Conference,
12. "EXCITED STATE INTRAMOLECULAR PROTON TRANSFER (ESIPT) IN 6- HYDROXY-7H-BENZO[C] FLUOREN-7-ONE: SUBSTITUENT EFFECT"
    1- دکتر حسين روحی 2- پروانه علیزاده
    19th Iranian Physical Chemistry Conference,
13. "ADSORPTION OF HYDROGEN SULFIDE UPON C1–3-DOPED STONE– WALES DEFECTIVE BORON NITRIDE NANOTUBES: A DFT STUDY"
    1- دکتر حسين روحی 2- لیلا ملکی
    19th Iranian Physical Chemistry Conference,
14. "A THEORETICAL STUDY of TUNABLE IONIC LIQUIDS PHYSISORPTION on (8,0) ZIGZAG BORON NITRIDE NANOTUBES INTERFACE"
    1- دکتر حسين روحی 2- خاطره غیوری
    19th Iranian Physical Chemistry Conference,
15. "The influence of various anions on the physicochemical properties of the Dicationic imidazolium-based ionic liquids"
    1- دکتر حسين روحی 2- پریما فتحی
    هیجدهمین کنفرانس شیمی فیزیک ایران,
16. "Influence of different anions on the electronic and thermodynamic properties of energetic ionic liquids"
    1- دکتر حسين روحی 2- فرشته روحانی 3- حسین یلوخانی
    2nd Iranian Student Chemistry Conference,
17. "Effect of strain on electronic properties of C-doped (6,0) SW-BNNTs"
    1- دکتر حسين روحی 2- لیلا ملکی
    2nd Iranian Student Chemistry Conference,
18. "The influence of various anions on the electronic properties of the TAAILs"
    1- دکتر حسين روحی 2- خاطره غیوری
    2nd Iranian Student Chemistry Conference,
19. "Effect of axial strain on the structural and electronic properties of the defective SW-BNNT doped by Si: A quantum chemical study"
    1- مریم عرفانی 2- دکتر حسين روحی
    2nd Iranian Student Chemistry Conference University of Guilan,
20. "Proton transfer reaction in ground and excited states of benzimidazole derivatives"
    1- نسیم شربتی 2- دکتر حسين روحی
    2nd Iranian Student Chemistry Conference,