Journal of Molecular Modeling

5 works

Journal · ISSN 0948-5023

1. Intermolecular interactions in water and ethanol solution of ethyl acetate: Raman, DFT, MEP, FMO, AIM, NCI-RDG, ELF, and LOL analyses

   А. Jumabaev, Stève–Jonathan Koyambo-Konzapa, H. Hushvaktov +7

   ArticleThermodynamic properties of mixturesJournal of Molecular Modeling20248 citations

   ABIABI:AkademIndex/openalex/2024.article.000075

2. QSPR modeling of the water solubility of diverse functional aliphatic compounds by optimization of correlation weights of local graph invariants

   Kunal Roy, Andrey A. Toropov

   ArticleComputational Drug Discovery MethodsJournal of Molecular Modeling20051 citations

   ABIABI:AkademIndex/openalex/2005.article.000068

3. Development of new sustainable pyridinium ionic liquids: From reactivity studies to mechanism-based activity predictions

   Bakhtiyor Borikhonov, Elyor Berdimurodov, Tursunali Kholikov +7

   ArticleIonic liquids properties and applicationsJournal of Molecular Modeling20240 citations

   ABIABI:AkademIndex/openalex/2024.article.001689

4. Highly efficient lanthanum- and actinium-doped B6/B8 complexes as single-atom catalysts toward superior hydrogen evolution reaction: a DFT perspective

   Naveen Kosar, Tariq Mahmood, Abdulaziz A. Al‐Saadi +5

   ArticleHydrogen Storage and MaterialsJournal of Molecular Modeling20250 citations

   ABIABI:AkademIndex/openalex/2025.article.009950

5. Atomistic insights into charge transfer and lattice thermal transport in boron-functionalized DWCNT

   Shakhnozakhon Muminova, Uchkun Kutliyev, Erkin Yusupov +2

   ArticleThermal properties of materialsJournal of Molecular Modeling20260 citations

   ABIABI:AkademIndex/openalex/2026.article.014402