Subjects -> CHEMISTRY (Total: 928 journals)
    - ANALYTICAL CHEMISTRY (59 journals)
    - CHEMISTRY (661 journals)
    - CRYSTALLOGRAPHY (23 journals)
    - ELECTROCHEMISTRY (28 journals)
    - INORGANIC CHEMISTRY (45 journals)
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    - PHYSICAL CHEMISTRY (65 journals)

CHEMISTRY (661 journals)            First | 1 2 3 4     

Showing 601 - 735 of 735 Journals sorted alphabetically
Scientific Reports     Open Access   (Followers: 85)
Sensors and Actuators B: Chemical     Hybrid Journal   (Followers: 18)
Sensors and Actuators Reports     Open Access   (Followers: 5)
Separation & Purification Reviews     Hybrid Journal   (Followers: 7)
Separation Science and Technology     Hybrid Journal   (Followers: 12)
Separations     Open Access   (Followers: 5)
Silicon Chemistry     Hybrid Journal   (Followers: 1)
Small Methods     Hybrid Journal   (Followers: 1)
Small Science     Open Access  
Small Structures     Hybrid Journal   (Followers: 1)
Smart Materials Research     Open Access   (Followers: 7)
SmartMat     Open Access  
Soft     Open Access  
Soft Nanoscience Letters     Open Access   (Followers: 1)
Solar RRL     Hybrid Journal  
Solid State Communications     Hybrid Journal   (Followers: 7)
Solid State Nuclear Magnetic Resonance     Hybrid Journal   (Followers: 3)
Solid State Sciences     Hybrid Journal   (Followers: 9)
Solvent Extraction and Ion Exchange     Hybrid Journal   (Followers: 7)
SPE Polymers     Open Access  
Spectral Analysis Review     Open Access  
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy     Hybrid Journal   (Followers: 15)
Spectrochimica Acta Part B: Atomic Spectroscopy     Hybrid Journal   (Followers: 17)
Spectroscopy and Spectral Analysis     Full-text available via subscription   (Followers: 1)
Starch / Staerke     Hybrid Journal   (Followers: 3)
Steel Research International     Hybrid Journal   (Followers: 22)
Structural Chemistry     Hybrid Journal   (Followers: 1)
Substantia     Open Access  
Supramolecular Chemistry     Hybrid Journal   (Followers: 5)
Supramolecular Materials     Full-text available via subscription   (Followers: 2)
Surface and Coatings Technology     Hybrid Journal   (Followers: 32)
Surface Science     Hybrid Journal   (Followers: 21)
Surface Science Reports     Full-text available via subscription   (Followers: 13)
Surfaces     Open Access   (Followers: 2)
Surfaces and Interfaces     Hybrid Journal   (Followers: 1)
Sustainable Chemical Processes     Open Access   (Followers: 3)
Sustainable Chemistry and Pharmacy     Full-text available via subscription   (Followers: 1)
Synfacts     Hybrid Journal   (Followers: 5)
Synlett     Hybrid Journal   (Followers: 47)
Synthesis     Hybrid Journal   (Followers: 56)
Talanta     Hybrid Journal   (Followers: 10)
Talanta Open     Full-text available via subscription   (Followers: 2)
TecnologĂ­a QuĂ­mica     Open Access  
Telematics and Informatics Reports     Full-text available via subscription   (Followers: 2)
Tenside Surfactants Detergents     Full-text available via subscription   (Followers: 2)
Tetrahedron     Hybrid Journal   (Followers: 80)
Tetrahedron Chem     Full-text available via subscription   (Followers: 2)
Tetrahedron Letters     Hybrid Journal   (Followers: 88)
The Alkaloids: Chemistry and Biology     Full-text available via subscription   (Followers: 1)
The All Results Journals : Chem     Open Access  
The Canadian Journal of Chemical Engineering     Hybrid Journal   (Followers: 5)
The Enzymes     Full-text available via subscription   (Followers: 2)
The Protein Journal     Hybrid Journal   (Followers: 5)
Theoretical and Experimental Chemistry     Hybrid Journal  
Theoretical Chemistry Accounts     Hybrid Journal   (Followers: 6)
Thermochimica Acta     Hybrid Journal   (Followers: 18)
Tip Revista Especializada en Ciencias Quimico-Biologicas     Open Access  
Topics in Current Chemistry     Hybrid Journal  
Toxicology International     Full-text available via subscription   (Followers: 5)
Toxicology Research     Partially Free   (Followers: 8)
Transition Metal Chemistry     Hybrid Journal   (Followers: 6)
Trends in Chemistry     Hybrid Journal  
Turkish Computational and Theoretical Chemistry     Open Access  
Ultrasonics Sonochemistry     Hybrid Journal   (Followers: 2)
Universal Journal of Chemistry     Open Access   (Followers: 1)
Vietnam Journal of Chemistry     Hybrid Journal  
Western Undergraduate Research Journal : Health and Natural Sciences     Open Access  
Wiley Interdisciplinary Reviews : Computational Molecular Science     Hybrid Journal   (Followers: 4)
World Journal of Chemical Education     Open Access   (Followers: 2)
X-Ray Spectrometry     Hybrid Journal   (Followers: 4)

  First | 1 2 3 4     

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Turkish Computational and Theoretical Chemistry
Number of Followers: 0  

  This is an Open Access Journal Open Access journal
ISSN (Print) 2587-1722 - ISSN (Online) 2602-3237
Published by DergiPark Homepage  [187 journals]
  • Structural Analysis of Some Pyrrolopyrimidine Derivatives and Examining
           their Binding Affinity against Cyclooxygenase-2 Enzyme

    • Authors: Kun HARİSMAH; Mahmoud MIRZAEI, Kimia GHAFARI
      Abstract: This work was performed to investigate structural features of ten models (L1-1L10) of pyrrolopyrimidine derivatives in addition to evaluating their activity against the cyclooxygenase-2 (COX-2) enzyme target. In this regard, celecoxib (CEL) was employed as a reference model for evaluating features of the investigated models. Frontier molecular orbitals features were evaluated for the models including the highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) in addition to evaluating chemical hardness and softness (H and S) features. Afterwards, molecular docking (MD) simulations were performed for examining the contribution of each compound against the COX-2 enzyme for formation of ligand-target complexes. The models showed that the investigated structures could work as efficient ligands for building string complexes with the COX-2 target, in which some of them with CN, F, and OMe functional groups were also more efficient than the reference CEL drug. As a consequence, details of ligand-target complex formations including types of interactions and surrounding amino acids were all recognized for the models systems.
      PubDate: Wed, 15 Dec 2021 00:00:00 +030
  • DFT/TDDFT studies of the structural, electronic, NBO and non-linear
           optical proper-ties of triphenylamine functionalized tetrathiafulvalene

    • Authors: Mohammed BOUACHRINE; Ahmed AZAID, Tayeb ABRAM, Rchid KACİMİ, Marzouk RAFTANI, Abdelouahid SBAİ, Tahar LAKHLIFI
      Abstract: In this paper, we present a theoretical analysis of the molecular structure of a conjugated molecule TTPA-TTF at the DFT level using the B3LYP method and the 6-31G (d) basis set. The TTPA-TTF mole-cule presented a twisted configuration, which gave it good solubility in different organic solvents. The Partial atomic charge, molecular electrostatic potential (MEP) map, and global reactivity descriptors highlight the reactive sites of the molecule with the possible prediction of its reactivity. Moreover, a clear image of the intra- and intermolecular interactions illustrates hyperconjugative interactions based on the charge delocalization that emerges from the natural bond orbital analysis. The non-linear optical proper-ties of the TTPA-TTF molecule can also be calculated by determining their first hyperpolarizabilities. The time-dependent density theory method TD-DFT-B3LYP 6-31G (d) was used for the study of absorption. The obtained results show a broad spectrum in the visible range favorable to harvest solar light.
      PubDate: Wed, 15 Dec 2021 00:00:00 +030
  • Study of dipolar 1.3 cycloaddition reaction by DFT method, as well as
           study of antibacterial activity of two isomers 1.4 and 1.5 on two

    • Authors: Mohammed Aziz AJANA; Abdessadak OUMAYMA, Halima HAJJI, Yassıne KOUBI, Tahar LAKHLIFI, Mohammed BOUACHRINE
      Abstract: A study was carried out on the 1.3 dipolar cycloaddition reaction between Phenylethyne and Benzyl (diazyn-1-ium-1-yl) azanide, using the different theoretical approaches, to know precisely the reaction path, and the regioselectivity of reaction, as well as the transition state. We carried out this study by using the DFT method on the one hand, on the other hand we studied the antibacterial activity of two isomers 1.4 and 1.5 obtained from cycloaddition reaction on two therapeutic targets E. coli and Helicobacter pylori, using Molecular docking.
      PubDate: Wed, 15 Dec 2021 00:00:00 +030
  • The theoretical study of anticancer rhodium complexes and methyl groups
           effect on ligands in chemical reactivity, global descriptors, ADMET by DFT

    • Authors: Mohammad Jahidul ISLAM; Ajoy KUMER, Md Wahab KHAN
      Abstract: As there are a potential application of rhodium (0) complexes and rhodium (II) complexes in anticancer drug discovery, the key point of this study is to design new rhodium(0) complexes with amine ligand, and was estimated their properties. To predict the thermo-physical, chemical reactivity and biological activity of most expected rhodium (0) complexes with amine and alkyl amine were conducted by the computational method of density functional theory (DFT). The thermo-physical parameters, such as free energy, entropy, dipole moment, binding energy, nuclear energy, electronics energy and heat of formation were calculated, as well as chemical reactivity, for example, Highest Occupied Molecular Orbital (HOMO), Lowest Unoccupied Molecular Orbital (LUMO) and HOMO-LUMO gap. Some descriptors, such as ionization potential, electronegativity, hardness, softness and electron affinity were estimated of rhodium (0) complexes. To explain about biological indication, the charge density, surface area grid, volume, LogP, polarizability, refractivity and molecular mass had also calculated. The ADMET was illustrated through the online database AdmetSAR for the safe uses and toxicological evidence. Regarding the chemical reactivity study in view of softness and LUMO HOMO gap, the L03 is a more suitable drug than others, and stands for that secondary alkyl amine as ligand is more effective than primary and tertiary amine ligands.
      PubDate: Wed, 15 Dec 2021 00:00:00 +030
  • Methyl-mercaptane adsorption and sensing on Fe-/Co-graphene structures: A
           DFT study

    • Authors: Numan YUKSEL; Ahmet KOSE, Mehmet Ferdi FELLAH
      Abstract: In this research, the adsorption and detection abilities of Fe and Co doped graphene structures for methyl-mercaptan molecule were investigated by Density Functional Theory (DFT) method. B3LYP hybrid functional and LANL2DZ/6-31G(d,p) basis sets were used in the calculations. At the end of the adsorption processes, Fe and Co doped graphene structures were determined to be suitable adsorbents for the methyl-mercaptan molecule. In addition, charge transfer happened from the methyl-mercaptan molecule to the Fe and Co-doped graphene structures. The electronic sensor and the Φ-type sensor properties were also investigated and it was determined that Fe-graphene structure could be only used as an electronic sensor for methyl-mercaptan molecule at room temperature.
      PubDate: Wed, 15 Dec 2021 00:00:00 +030
School of Mathematical and Computer Sciences
Heriot-Watt University
Edinburgh, EH14 4AS, UK
Tel: +00 44 (0)131 4513762

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