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  • 1-10 of  27 نتائج ل ""DFT calculations""

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Collection : Universite De Rennes 1 Publisher : elsevier Publisher : ieee transactions on vehicular technology فلترة بواسطة : موضوع
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Academic Journal

Supramolecular association of (1,4-phenylenedimethanaminium) bis(perchlorate) monohydrate: A Combined Experimental and Theoretical Study

Subjects: Crystal structure; DFT calculations; Hirshfeld surface

  • Source: ISSN: 0022-2860.

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Academic Journal

Acidochromism of amino-substituted indolizine chromophores: Towards white light emission

Subjects: Indolizines; Photophysical properties; Fluorescence

  • Source: ISSN: 0167-7322 ; Journal of Molecular Liquids ; https://hal.science/hal-04115673 ; Journal of Molecular Liquids, 2023, 380, pp.121758. ⟨10.1016/j.molliq.2023.121758⟩.

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Academic Journal

Cl−1 doped Sb2Se3 polycrystals and films for optoelectric application

Subjects: Sb2Se3; Doping; n-type

  • Source: ISSN: 0022-4596.

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Academic Journal

Design, synthesis, solid-state and solution structures, non linear optical and computational studies of copper(II) complexes supported by variously substituted enantiomerically pure push-pull tetradentate Schiff base ligands

Subjects: Copper; Chiral Schiff bases; DFT and TD-DFT calculations

  • Source: ISSN: 0022-2860.

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Academic Journal

Molecular structure, spectroscopy, quantum chemical and antibacterial activity investigations of 2-methylbenzylammonium perchlorate

Subjects: Antimicrobial activity; DFT calculations; Hirshfeld surface

  • Source: ISSN: 0022-2860.

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Academic Journal

Non-covalent interactions in hexanuclear polyoxidometalates [V(6)(IV)B(20)O(50)H8](8-) An experimental and theoretical approach

Subjects: Polyoxidometalates; Non-covalent interactions; Magnetic properties

  • Source: ISSN: 0277-5387.

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Academic Journal

A combined experimental and theoretical study on the synthesis, spectroscopic characterization of Magnesium(II) porphyrin complex with DMAP axial ligand and antifungal activity

Subjects: Cyclic voltammetry; DFT calculations; Magnesium(II) porphyrin complex

  • Source: ISSN: 0022-2860.

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Academic Journal

Comonomer-controlled synthesis of long-chain branched (LCB)-polyethylene

Subjects: DFT calculations; Dienes; Ethylene polymerization

  • Source: ISSN: 0014-3057.

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Academic Journal

Amino-substituted-1,1-dicyano-2,4-diaryl-1,3-butadiene chromophores: Synthesis and photophysical properties

Subjects: Allylidenemalononitrile; Intramolecular charge transfer (ICT); DFT calculations

  • Source: ISSN: 1386-1425 ; EISSN: 1873-3557.

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Academic Journal

Al-alkenyl-induced formation of long-chain branched polyethylene via coordinative tandem insertion and chain-transfer polymerization using (nBuCp)2ZrCl2/MAO systems: An experimental and theoretical study

Subjects: Al-alkenyl; DFT Calculations; Ethylene Polymerization

  • Source: ISSN: 0014-3057.

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  • 1-10 of  27 نتائج ل ""DFT calculations""