| Mechanistic study of L-6-hydroxynicotine oxidase by DFT and ONIOM methods | Journal of molecular modeling | 107 days | save |  |  |  |  |
| Molecular polarizabilities of some energetic compounds | Journal of molecular modeling | 109 days | save | | | | |
| The effect of external electric field and metal impurities on the interaction of HF and boraphene: a computational study | Journal of molecular modeling | 109 days | save | | | | |
| Concentration-dependent adsorption of organic contaminants by graphene nanosheets: quantum-mechanical models | Journal of molecular modeling | 110 days | save | | | | |
| To inquire the effects of different geometric electrodes on current characteristics of C 24 fullerene molecular junction | Journal of molecular modeling | 111 days | save | | | | |
| Hexa-cata-hexabenzocoronene nanographene as a promising anode material for Mg-ion batteries | Journal of molecular modeling | 113 days | save | | | | |
| A computational study on the interactions between a layered imine-based COF structure and selected anticancer drugs | Journal of molecular modeling | 115 days | save | | | | |
| Correction to: An analysis of structural phase transition and allied properties of cubic ReN and MoN compounds | Journal of molecular modeling | 116 days | save | | | | |
| Comment on“Theoretical investigation on bond and spectrum of cyclo[18]carbon (C 18 ) with sp-hybridized” | Journal of molecular modeling | 117 days | save | | | | |
| Atomic structure and electrical property of ionic liquids at the MoS 2 electrode with varying interlayer spacing | Journal of molecular modeling | 117 days | save | | | | |
| In silico profiling and structural insights of zinc metal ion on O6-methylguanine methyl transferase and its interactions using molecular dynamics approach | Journal of molecular modeling | 117 days | save | | | | |
| 8 19 molecular knot: a theoretical analysis of the electronic structure using an ONIOM approach | Journal of molecular modeling | 117 days | save | | | | |
| Ag (111) surface for ambient electrolysis of nitrogen to ammonia | Journal of molecular modeling | 121 days | save | | | | |
| Computational development and validation of a representative MDI-BDO–based polyurethane hard segment model | Journal of molecular modeling | 124 days | save | | | | |
| CHARMM force field generation for a cationic thiophene oligomer with ffTK | Journal of molecular modeling | 126 days | save | | | | |
| Study the adsorption process of 5-Fluorouracil drug on the pristine and doped graphdiyne nanosheet | Journal of molecular modeling | 128 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 | 128 days | save | | | | |
| Probabilistic divergence of a template-based modelling methodology from the ideal protocol | Journal of molecular modeling | 128 days | save | | | | |
| External electric field modulated second-order nonlinear optical response and visible transparency in hexalithiobenzene | Journal of molecular modeling | 129 days | save | | | | |
| Polythiophene derivatives as chemical sensors: a DFT study on the influence of side groups | Journal of molecular modeling | 129 days | save | | | | |
| Theoretical mechanistic study on the reaction of the methoxymethyl radical with nitrogen dioxide | Journal of molecular modeling | 129 days | save | | | | |
| Theoretical assessment of calix[4]arene- N-β -ketoimine ( n =1–4) derivatives: Conformational studies, optoelectronic, and sensing of Cu 2+ cation | Journal of molecular modeling | 129 days | save | | | | |
| Structural and mechanical properties of antimonene monolayers doped with transition metals: a DFT-based study | Journal of molecular modeling | 130 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 | 130 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 | 131 days | save | | | | |
| Theoretical insight on effect of DMSO-acetonitrile co-solvent on the formation of CL-20/HMX cocrystal explosive | Journal of molecular modeling | 132 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 | 132 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 | 132 days | save | | | | |
| Theoretical and experimental study of guar gum sulfation | Journal of molecular modeling | 133 days | save | | | | |
| A theoretical investigation into the cooperativity effect on the TNT melting point under external electric field | Journal of molecular modeling | 133 days | save | | | | |
| Computational study of IR, Raman, and NMR spectra of 4-methylmethcathinone drug | Journal of molecular modeling | 133 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 | 150 days | save | | | | |
| An analysis of structural phase transition and allied properties of cubic ReN and MoN compounds | Journal of molecular modeling | 158 days | save | | | | |
| Correction to: MEAM-based MD calculations of melting temperature for Fe | Journal of molecular modeling | 169 days | save | | | | |
| Structural, electronic, and optical properties of the gallium nitride semiconductor by means of the FP-LAPW method | Journal of molecular modeling | 169 days | save | | | | |
| In-silico identification of adsorbent for separation of ethane/ethylene mixture | Journal of molecular modeling | 170 days | save | | | | |
| Reaction mechanism of chloramphenicol with hydroxyl radicals for advanced oxidation processes using DFT calculations | Journal of molecular modeling | 170 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 | 172 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 | 172 days | save | | | | |
| Improving the optical properties of [5] circulene with different electron donors and acceptor substitutions (push-pull system) | Journal of molecular modeling | 173 days | save | | | | |
| Polynitro-acetone, dimethyl ether, and dimethylamine: a series of potential green and powerful oxidants for propellants | Journal of molecular modeling | 175 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 | 175 days | save | | | | |
| Amine-functionalized ionic liquids for CO 2 capture | Journal of molecular modeling | 177 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 | 179 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 | 179 days | save | | | | |
| Theoretical study ofα, β unsaturated carbonyl thiophene derivatives to investigate optoelectronic properties toward organic photovoltaics | Journal of molecular modeling | 179 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 | 180 days | save | | | | |
| Identification of saquinavir as a potent inhibitor of dimeric SARS-CoV2 main protease through MM/GBSA | Journal of molecular modeling | 184 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 | 185 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 | 185 days | save | | | | |
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