Search Results - "Computational and theoretical chemistry"

Shermo: A general code for calculating molecular thermochemistry properties by Lu, Tian, Chen, Qinxue

“…This article introduces our new code named Shermo, which is a general, stand-alone, very easy-to-use, flexible and powerful program for calculating various…”
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Investigation the application of pristine graphdiyne (GDY) and boron-doped graphdiyne (BGDY) as an electronic sensor for detection of anticancer drug by Xu, Peilong, Na, Na, Mohamadi, Ali

“…[Display omitted] •The interaction of pristine and doped GDY with TMZ drug was investigated.•The doped GDY (unlike pristine GDY) can be used as an electronic…”
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Designing N-phenylaniline-triazol configured donor materials with promising optoelectronic properties for high-efficiency solar cells by Mehboob, Muhammad Yasir, Hussain, Riaz, Khan, Muhammad Usman, Adnan, Muhammad, Umar, Ali, Alvi, Muhammad Usman, Ahmed, Mahmood, Khalid, Muhammad, Iqbal, Javed, Akhtar, Muhammad Nadeem, Zafar, Fatiqa, Shahi, Mahrzadi Noureen

“…[Display omitted] •DFT and TDDFT calculations were performed on N-phenylaniline-triazol configured donor materials for efficient solar cells.•Six donor…”
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Computational evaluation on molecular structure (Monomer, Dimer), RDG, ELF, electronic (HOMO-LUMO, MEP) properties, and spectroscopic profiling of 8-Quinolinesulfonamide with molecular docking studies by Fazilath Basha A, Liakath Ali Khan, F., Muthu, S., Raja, M.

“…[Display omitted] •Geometric structure was optimized and the band gap energies were calculated in monomer and dimer form.•Wavefunctional studies RDG, ELF were…”
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Quantum chemical analysis and molecular dynamics simulations to study the impact of electron-deficient substituents on electronic behavior of small molecule acceptors by Mahmood, Asif, Irfan, Ahmad, Ahmad, Farooq, Ramzan Saeed Ashraf Janjua, Muhammad

“…[Display omitted] •Charge distribution of small molecule acceptors was changed by adjusting the strength of electron-deficient groups.•Electrostatic potential…”
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Designing of benzothiazole based non-fullerene acceptor (NFA) molecules for highly efficient organic solar cells by Shehzad, Rao Aqil, Iqbal, Javed, Khan, Muhammad Usman, Hussain, Riaz, Javed, Hafiz Muhammad Asif, Rehman, Ateeq ur, Alvi, Muhammad Usman, Khalid, Muhammad

“…[Display omitted] •Five non-fullerene organic molecules are designed from the BTP-Cl molecule.•The newly designed molecules have better photovoltaic parameters…”
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First-principles calculations to investigate structural, electronics, optical and elastic properties of Sn-based inorganic Halide-perovskites CsSnX3 (X = I, Br, Cl) for solar cell applications by Ur Rehman, Jalil, Usman, Muhammad, Amjid, Sana, Sagir, Muhammad, Bilal Tahir, M., Hussain, Abid, Alam, Iftikhar, Nazir, Ruqia, Alrobei, Hussein, Ullah, Sami, Ali Assiri, Mohammed

“…[Display omitted] •The structural, electronic, optical, and elastic properties of Sn-based Inorganic halide-perovskites CsSnX3 (X = I, Br, Cl) were…”
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First-principles study of the adsorption of chlormethine anticancer drug on C24, B12N12 and B12C6N6 nanocages by Rakib Hossain, Md, Mehade Hasan, Md, Ud Daula Shamim, Siraj, Ferdous, Tahmina, Abul Hossain, Md, Ahmed, Farid

“…[Display omitted] •C24, B12N12 and B12C6N6 fullerenes are studied to adsorb chlormethine (CM) drug.•The favourable EAd (101.7 kJ/mol) is seen in the case of CM…”
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Effect of fluorination on exciton binding energy and electronic coupling in small molecule acceptors for organic solar cells by Mahmood, Asif, Irfan, Ahmad

“…[Display omitted] •Fluorination impact on intermolecular coupling was studied.•Fluorine substitution significantly modified the molecular charge…”
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Efficient tuning of triphenylamine-based donor materials for high-efficiency organic solar cells by Siddique, Sabir Ali, Siddique, Muhammad Bilal Ahmed, Hussain, Riaz, Liu, Xin, Mehboob, Muhammad Yasir, Irshad, Zobia, Adnan, Muhammad

“…We have designed four donor molecules (D1–D4) with strong donor moiety triphenylamine (TPA) linked to four different end-capped units to enhance the…”
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Analysis of single and multi-wall carbon nanotubes (SWCNT/MWCNT) in the flow of Maxwell nanofluid with the impact of magnetic dipole by Kumar, Varun, Madhukesh, J.K., Jyothi, A.M., Prasannakumara, B.C., Ijaz Khan, M., Chu, Yu-Ming

“…Diagrammatic illustration of the flow problem. [Display omitted] •Here flow of Maxwell nanofluid towards a stretched surface is examined.•Both single and…”
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DFT, NBO, HOMO-LUMO, NCI, stability, Fukui function and hole – Electron analyses of tolcapone by Isravel, Antony Danish, Jeyaraj, Jebasingh Kores, Thangasamy, Sasitha, John, Winfred Jebaraj

“…Shaded surface map with projection of LOL for tolcapone. [Display omitted] Parkinson’s disease is a neurodegenerative disorder that damages the nervous system…”
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Designing of benzodithiophene acridine based Donor materials with favorable photovoltaic parameters for efficient organic solar cell by ul Ain, Qurat, Shehzad, Rao Aqil, Yaqoob, Umer, Sharif, Arooba, Sajid, Zubia, Rafiq, Sidra, Iqbal, Saleem, Khalid, Muhammad, Iqbal, Javed

“…All the donor molecules have depicted better results compared to a reference molecule, but DR3TBDTC-M3 give exceptionally best results compared to other novel…”
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Interaction of Fluorouracil drug with boron nitride nanotube, Al doped boron nitride nanotube and BC2N nanotube by Doust Mohammadi, Mohsen, Abdullah, Hewa Y., Kalamse, Vijayanand, Chaudhari, Ajay

“…[Display omitted] •The energy of adsorption of the cluster has been calculated.•Weak interaction analysis has been performed.•QTIAM, NBO, and conceptual DFT…”
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Designing of benzodithiophene (BDT) based non-fullerene small molecules with favorable optoelectronic properties for proficient organic solar cells by Rasool, Alvina, Zahid, Saba, Shehzad, Rao Aqil, Salim Akhter, Muhammed, Iqbal, Javed

“…[Display omitted] •Five small donor molecules (BDTM1-BDTM5) have been designed for photovoltaic applications.•All the reported molecules have explored…”
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Investigation of hydrogen bonded structure of urea-water mixtures through Infra-red spectroscopy and non-covalent interaction (NCI) theoretical approach by Hammami, Ferid, Issaoui, Noureddine, Nasr, Salah

“…Reduced density gradient analysis (RDG) to know weak and strong interaction in urea-(H2O)4 complex. [Display omitted] •NCI-RDG analysis is an important tool to…”
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2D boron nitride material as a sensor for H2SiCl2 by Doust Mohammadi, Mohsen, Abdullah, Hewa Y., Louis, Hitler, Mathias, Gideon E.

“…[Display omitted] •The interaction of H2SiCl2 with BNNS, BNAlNS, and BNGaNS are studied.•To study the adsorption processes, the results of an NBO analysis are…”
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Chitosan/graphene oxide composite as an effective removal of Ni, Cu, As, Cd and Pb from wastewater by Menazea, Abdelrhman A., Ezzat, Hend A., Omara, Wessam, Basyouni, Osama H., Ibrahim, Samah A., Mohamed, Aya A., Tawfik, Walid, Ibrahim, Medhat A.

“…MESP calculations using DFT theory at B3LYP level with LANL2DZ basis set for (a) CS, (b) CS + Ni, (c) CS + Cu, (d) CS + As, (e) CS + Cd, (f) CS + Pb. [Display…”
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Theoretical structural analysis (FT-IR, FT-R), solvent effect on electronic parameters NLO, FMO, NBO, MEP, UV (IEFPCM model), Fukui function evaluation with pharmacological analysis on methyl nicotinate by Vennila, M., Rathikha, R., Muthu, S., Jeelani, A., Irfan, Ahmad

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A DFT investigation of CsMgX3 (X = Cl, Br) halide perovskites: Electronic, thermoelectric and optical properties by Sharma, Ramesh, Dey, Aditya, Ahmed Dar, Sajad, Srivastava, Vipul

“…Novelty statement The CsMgX3 (X=Cl and Br) compounds are investigated with respect to their electronic, thermoelectric and optical properties using FP-LAPW…”
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