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| Molecular polarizabilities of some energetic compounds | Journal of molecular modeling | 263 days | save | | | |
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| Correction to: An analysis of structural phase transition and allied properties of cubic ReN and MoN compounds | Journal of molecular modeling | 271 days | save | | | |
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| Study the adsorption process of 5-Fluorouracil drug on the pristine and doped graphdiyne nanosheet | Journal of molecular modeling | 282 days | save | | | |
| Computational study of X-doped hexagonal boron nitride (h-BN): structural and electronic properties (X = P, S, O, F, Cl) | Journal of molecular modeling | 282 days | save | | | |
| Probabilistic divergence of a template-based modelling methodology from the ideal protocol | Journal of molecular modeling | 283 days | save | | | |
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| Structural and mechanical properties of antimonene monolayers doped with transition metals: a DFT-based study | Journal of molecular modeling | 284 days | save | | | |
| Role of hydrogen bonds and weak non-covalent interactions in the supramolecular assembly of 9-hydroxyeucaliptol: crystal structure, Hirshfeld surface analysis, and DFT calculations | Journal of molecular modeling | 284 days | save | | | |
| Molecular spectroscopy and electro-optical effect of I52 liquid crystal molecules studied under the influence of an external electric field (THz): a theoretical approach | Journal of molecular modeling | 285 days | save | | | |
| Theoretical insight on effect of DMSO-acetonitrile co-solvent on the formation of CL-20/HMX cocrystal explosive | Journal of molecular modeling | 286 days | save | | | |
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| The conversion of l -lysine into l -β-lysine: the role of 5′-deoxyadenosyl radical and water—a DFT study | Journal of molecular modeling | 287 days | save | | | |
| Theoretical and experimental study of guar gum sulfation | Journal of molecular modeling | 287 days | save | | | |
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| Gaseous complex hydrides NaMH 4 and Na 2 MH 5 (M = B, Al) as hydrogen storage materials: a quantum chemical study | Journal of molecular modeling | 304 days | save | | | |
| An analysis of structural phase transition and allied properties of cubic ReN and MoN compounds | Journal of molecular modeling | 312 days | save | | | |
| Correction to: MEAM-based MD calculations of melting temperature for Fe | Journal of molecular modeling | 323 days | save | | | |
| Structural, electronic, and optical properties of the gallium nitride semiconductor by means of the FP-LAPW method | Journal of molecular modeling | 323 days | save | | | |
| In-silico identification of adsorbent for separation of ethane/ethylene mixture | Journal of molecular modeling | 324 days | save | | | |
| Reaction mechanism of chloramphenicol with hydroxyl radicals for advanced oxidation processes using DFT calculations | Journal of molecular modeling | 325 days | save | | | |
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| Evaluation of the bound state energies of some diatomic molecules from the approximate solutions of the Schrodinger equation with Eckart plus inversely quadratic Yukawa potential | Journal of molecular modeling | 326 days | save | | | |
| Improving the optical properties of [5] circulene with different electron donors and acceptor substitutions (push-pull system) | Journal of molecular modeling | 327 days | save | | | |
| Polynitro-acetone, dimethyl ether, and dimethylamine: a series of potential green and powerful oxidants for propellants | Journal of molecular modeling | 329 days | save | | | |
| Theoretical study of organic sensitizers based on 2, 6-diphenyl-4H-pyranylidene/1, 3, 4-oxadiazole for dye-sensitized solar cells | Journal of molecular modeling | 329 days | save | | | |
| Amine-functionalized ionic liquids for CO 2 capture | Journal of molecular modeling | 331 days | save | | | |
| DFT-based investigation of different properties for transition metal-doped germanium TMGe n (TM = Ru, Rh; n = 1–20) clusters | Journal of molecular modeling | 333 days | save | | | |
| Halogen bonding interactions in the XC 5 H 4 N···YCF 3 (X = CH 3 , H, Cl, CN, NO 2 ; Y = Cl, Br, I) complexes | Journal of molecular modeling | 333 days | save | | | |
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| Modelling the structural and reactivity landscapes of tucatinib with special reference to its wavefunction-dependent properties and screening for potential antiviral activity | Journal of molecular modeling | 334 days | save | | | |
| Identification of saquinavir as a potent inhibitor of dimeric SARS-CoV2 main protease through MM/GBSA | Journal of molecular modeling | 338 days | save | | | |
| Molecular approach about the effect of water on the electrochemical behaviour of Ag + ions in urea-choline chloride-water mixture | Journal of molecular modeling | 339 days | save | | | |
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