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Mechanistic study of L-6-hydroxynicotine oxidase by DFT and ONIOM methodsJournal of molecular modeling365 dayssaveRefWorksSFX Info
Molecular polarizabilities of some energetic compoundsJournal of molecular modeling367 dayssaveRefWorksSFX Info
The effect of external electric field and metal impurities on the interaction of HF and boraphene: a computational studyJournal of molecular modeling367 dayssaveRefWorksSFX Info
Concentration-dependent adsorption of organic contaminants by graphene nanosheets: quantum-mechanical modelsJournal of molecular modeling368 dayssaveRefWorksSFX Info
To inquire the effects of different geometric electrodes on current characteristics of C 24 fullerene molecular junctionJournal of molecular modeling369 dayssaveRefWorksSFX Info
Hexa-cata-hexabenzocoronene nanographene as a promising anode material for Mg-ion batteriesJournal of molecular modeling371 dayssaveRefWorksSFX Info
A computational study on the interactions between a layered imine-based COF structure and selected anticancer drugsJournal of molecular modeling373 dayssaveRefWorksSFX Info
Correction to: An analysis of structural phase transition and allied properties of cubic ReN and MoN compoundsJournal of molecular modeling374 dayssaveRefWorksSFX Info
Comment on“Theoretical investigation on bond and spectrum of cyclo[18]carbon (C 18 ) with sp-hybridized”Journal of molecular modeling375 dayssaveRefWorksSFX Info
Atomic structure and electrical property of ionic liquids at the MoS 2 electrode with varying interlayer spacingJournal of molecular modeling376 dayssaveRefWorksSFX Info
In silico profiling and structural insights of zinc metal ion on O6-methylguanine methyl transferase and its interactions using molecular dynamics approachJournal of molecular modeling376 dayssaveRefWorksSFX Info
8 19 molecular knot: a theoretical analysis of the electronic structure using an ONIOM approachJournal of molecular modeling376 dayssaveRefWorksSFX Info
Ag (111) surface for ambient electrolysis of nitrogen to ammoniaJournal of molecular modeling379 dayssaveRefWorksSFX Info
Computational development and validation of a representative MDI-BDO–based polyurethane hard segment modelJournal of molecular modeling382 dayssaveRefWorksSFX Info
CHARMM force field generation for a cationic thiophene oligomer with ffTKJournal of molecular modeling384 dayssaveRefWorksSFX Info
Study the adsorption process of 5-Fluorouracil drug on the pristine and doped graphdiyne nanosheetJournal of molecular modeling386 dayssaveRefWorksSFX Info
Computational study of X-doped hexagonal boron nitride (h-BN): structural and electronic properties (X = P, S, O, F, Cl)Journal of molecular modeling386 dayssaveRefWorksSFX Info
Probabilistic divergence of a template-based modelling methodology from the ideal protocolJournal of molecular modeling387 dayssaveRefWorksSFX Info
External electric field modulated second-order nonlinear optical response and visible transparency in hexalithiobenzeneJournal of molecular modeling387 dayssaveRefWorksSFX Info
Polythiophene derivatives as chemical sensors: a DFT study on the influence of side groupsJournal of molecular modeling387 dayssaveRefWorksSFX Info
Theoretical mechanistic study on the reaction of the methoxymethyl radical with nitrogen dioxideJournal of molecular modeling387 dayssaveRefWorksSFX Info
Theoretical assessment of calix[4]arene- N-β -ketoimine ( n =1–4) derivatives: Conformational studies, optoelectronic, and sensing of Cu 2+ cationJournal of molecular modeling387 dayssaveRefWorksSFX Info
Structural and mechanical properties of antimonene monolayers doped with transition metals: a DFT-based studyJournal of molecular modeling388 dayssaveRefWorksSFX Info
Role of hydrogen bonds and weak non-covalent interactions in the supramolecular assembly of 9-hydroxyeucaliptol: crystal structure, Hirshfeld surface analysis, and DFT calculationsJournal of molecular modeling388 dayssaveRefWorksSFX Info
Molecular spectroscopy and electro-optical effect of I52 liquid crystal molecules studied under the influence of an external electric field (THz): a theoretical approachJournal of molecular modeling389 dayssaveRefWorksSFX Info
Theoretical insight on effect of DMSO-acetonitrile co-solvent on the formation of CL-20/HMX cocrystal explosiveJournal of molecular modeling390 dayssaveRefWorksSFX Info
Unravelling the molecular effect of ocellatin-1, F1, K1 and S1, the frog-skin antimicrobial peptides to enhance its therapeutics—quantum and molecular mechanical approachesJournal of molecular modeling390 dayssaveRefWorksSFX Info
The conversion of l -lysine into l -β-lysine: the role of 5′-deoxyadenosyl radical and water—a DFT studyJournal of molecular modeling390 dayssaveRefWorksSFX Info
Theoretical and experimental study of guar gum sulfationJournal of molecular modeling391 dayssaveRefWorksSFX Info
A theoretical investigation into the cooperativity effect on the TNT melting point under external electric fieldJournal of molecular modeling391 dayssaveRefWorksSFX Info
Computational study of IR, Raman, and NMR spectra of 4-methylmethcathinone drugJournal of molecular modeling392 dayssaveRefWorksSFX Info
Gaseous complex hydrides NaMH 4 and Na 2 MH 5 (M = B, Al) as hydrogen storage materials: a quantum chemical studyJournal of molecular modeling408 dayssaveRefWorksSFX Info
An analysis of structural phase transition and allied properties of cubic ReN and MoN compoundsJournal of molecular modeling416 dayssaveRefWorksSFX Info
Correction to: MEAM-based MD calculations of melting temperature for FeJournal of molecular modeling427 dayssaveRefWorksSFX Info
Structural, electronic, and optical properties of the gallium nitride semiconductor by means of the FP-LAPW methodJournal of molecular modeling427 dayssaveRefWorksSFX Info
In-silico identification of adsorbent for separation of ethane/ethylene mixtureJournal of molecular modeling428 dayssaveRefWorksSFX Info
Reaction mechanism of chloramphenicol with hydroxyl radicals for advanced oxidation processes using DFT calculationsJournal of molecular modeling429 dayssaveRefWorksSFX Info
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 oxygenJournal of molecular modeling430 dayssaveRefWorksSFX Info
Evaluation of the bound state energies of some diatomic molecules from the approximate solutions of the Schrodinger equation with Eckart plus inversely quadratic Yukawa potentialJournal of molecular modeling430 dayssaveRefWorksSFX Info
Improving the optical properties of [5] circulene with different electron donors and acceptor substitutions (push-pull system)Journal of molecular modeling431 dayssaveRefWorksSFX Info
Polynitro-acetone, dimethyl ether, and dimethylamine: a series of potential green and powerful oxidants for propellantsJournal of molecular modeling433 dayssaveRefWorksSFX Info
Theoretical study of organic sensitizers based on 2, 6-diphenyl-4H-pyranylidene/1, 3, 4-oxadiazole for dye-sensitized solar cellsJournal of molecular modeling433 dayssaveRefWorksSFX Info
Amine-functionalized ionic liquids for CO 2 captureJournal of molecular modeling435 dayssaveRefWorksSFX Info
DFT-based investigation of different properties for transition metal-doped germanium TMGe n (TM = Ru, Rh; n = 1–20) clustersJournal of molecular modeling437 dayssaveRefWorksSFX Info
Halogen bonding interactions in the XC 5 H 4 N···YCF 3 (X = CH 3 , H, Cl, CN, NO 2 ; Y = Cl, Br, I) complexesJournal of molecular modeling437 dayssaveRefWorksSFX Info
Theoretical study ofα, β unsaturated carbonyl thiophene derivatives to investigate optoelectronic properties toward organic photovoltaicsJournal of molecular modeling437 dayssaveRefWorksSFX Info
Modelling the structural and reactivity landscapes of tucatinib with special reference to its wavefunction-dependent properties and screening for potential antiviral activityJournal of molecular modeling438 dayssaveRefWorksSFX Info
Identification of saquinavir as a potent inhibitor of dimeric SARS-CoV2 main protease through MM/GBSAJournal of molecular modeling442 dayssaveRefWorksSFX Info
Molecular approach about the effect of water on the electrochemical behaviour of Ag + ions in urea-choline chloride-water mixtureJournal of molecular modeling443 dayssaveRefWorksSFX Info
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 candidatesJournal of molecular modeling443 dayssaveRefWorksSFX Info
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