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| Molecular polarizabilities of some energetic compounds | Journal of molecular modeling | 515 days | save |  |  |  |
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| To inquire the effects of different geometric electrodes on current characteristics of C 24 fullerene molecular junction | Journal of molecular modeling | 517 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 | 523 days | save |  |  |  |
| Comment on“Theoretical investigation on bond and spectrum of cyclo[18]carbon (C 18 ) with sp-hybridized” | Journal of molecular modeling | 524 days | save |  |  |  |
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| 8 19 molecular knot: a theoretical analysis of the electronic structure using an ONIOM approach | Journal of molecular modeling | 524 days | save |  |  |  |
| Ag (111) surface for ambient electrolysis of nitrogen to ammonia | Journal of molecular modeling | 527 days | save |  |  |  |
| Computational development and validation of a representative MDI-BDO–based polyurethane hard segment model | Journal of molecular modeling | 531 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 | 534 days | save |  |  |  |
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| Probabilistic divergence of a template-based modelling methodology from the ideal protocol | Journal of molecular modeling | 535 days | save |  |  |  |
| External electric field modulated second-order nonlinear optical response and visible transparency in hexalithiobenzene | Journal of molecular modeling | 535 days | save |  |  |  |
| Polythiophene derivatives as chemical sensors: a DFT study on the influence of side groups | Journal of molecular modeling | 535 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 | 536 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 | 537 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 | 537 days | save |  |  |  |
| Theoretical insight on effect of DMSO-acetonitrile co-solvent on the formation of CL-20/HMX cocrystal explosive | Journal of molecular modeling | 539 days | save |  |  |  |
| Unravelling the molecular effect of ocellatin-1, F1, K1 and S1, the frog-skin antimicrobial peptides to enhance its therapeutics—quantum and molecular mechanical approaches | Journal of molecular modeling | 539 days | save |  |  |  |
| The conversion of l -lysine into l -β-lysine: the role of 5′-deoxyadenosyl radical and water—a DFT study | Journal of molecular modeling | 539 days | save |  |  |  |
| Theoretical and experimental study of guar gum sulfation | Journal of molecular modeling | 540 days | save |  |  |  |
| A theoretical investigation into the cooperativity effect on the TNT melting point under external electric field | Journal of molecular modeling | 540 days | save |  |  |  |
| Computational study of IR, Raman, and NMR spectra of 4-methylmethcathinone drug | Journal of molecular modeling | 540 days | save |  |  |  |
| 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 | 556 days | save |  |  |  |
| An analysis of structural phase transition and allied properties of cubic ReN and MoN compounds | Journal of molecular modeling | 564 days | save |  |  |  |
| Correction to: MEAM-based MD calculations of melting temperature for Fe | Journal of molecular modeling | 576 days | save |  |  |  |
| Structural, electronic, and optical properties of the gallium nitride semiconductor by means of the FP-LAPW method | Journal of molecular modeling | 576 days | save |  |  |  |
| In-silico identification of adsorbent for separation of ethane/ethylene mixture | Journal of molecular modeling | 577 days | save |  |  |  |
| Reaction mechanism of chloramphenicol with hydroxyl radicals for advanced oxidation processes using DFT calculations | Journal of molecular modeling | 577 days | save |  |  |  |
| Electrocatalysis of molecular oxygen reduction reaction at liquid-liquid interface and DFT computational study of proton transfer from the conjugate acid of 2,2′-dipyridylamineto oxygen | Journal of molecular modeling | 578 days | save |  |  |  |
| 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 | 579 days | save |  |  |  |
| Improving the optical properties of [5] circulene with different electron donors and acceptor substitutions (push-pull system) | Journal of molecular modeling | 579 days | save |  |  |  |
| Polynitro-acetone, dimethyl ether, and dimethylamine: a series of potential green and powerful oxidants for propellants | Journal of molecular modeling | 582 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 | 582 days | save |  |  |  |
| Amine-functionalized ionic liquids for CO 2 capture | Journal of molecular modeling | 584 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 | 586 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 | 586 days | save |  |  |  |
| Theoretical study ofα, β unsaturated carbonyl thiophene derivatives to investigate optoelectronic properties toward organic photovoltaics | Journal of molecular modeling | 586 days | save |  |  |  |
| 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 | 587 days | save |  |  |  |
| Identification of saquinavir as a potent inhibitor of dimeric SARS-CoV2 main protease through MM/GBSA | Journal of molecular modeling | 590 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 | 592 days | save |  |  |  |
| Molecular basis for drug repurposing to study the interface of the S protein in SARS-CoV-2 and human ACE2 through docking, characterization, and molecular dynamics for natural drug candidates | Journal of molecular modeling | 592 days | save |  |  |  |
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