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Theoretical research about nonmetallic energetic salts with pentazolate anionJournal of molecular modeling43 dayssaveRefWorksSFX Info
Formation enthalpies and dilute heats of HCP-HCP disordered binary alloys: modified ones of embedded atom method potentialsJournal of molecular modeling43 dayssaveRefWorksSFX Info
Molecular design of energetic tetrazine-triazole derivativesJournal of molecular modeling43 dayssaveRefWorksSFX Info
The redox potential of flavin derivatives as a mediator in biosensorsJournal of molecular modeling43 dayssaveRefWorksSFX Info
Structure-activity relationship (SAR) and molecular dynamics study of withaferin-A fragment derivatives as potential therapeutic lead against main protease (M pro ) of SARS-CoV-2Journal of molecular modeling43 dayssaveRefWorksSFX Info
Ligand-based design of chalcone analogues and thermodynamic analysis of their mechanism of free radical scavengeJournal of molecular modeling43 dayssaveRefWorksSFX Info
Molecular docking, spectroscopic, and quantum chemical studies on aromatic heterocycle tetrakis(4-pyridyl)cyclobutane regioisomers: potential membrane-permeable inhibitorsJournal of molecular modeling43 dayssaveRefWorksSFX Info
Influence of halogen atom substitution and neutral HCN/anion CN− Lewis base on the triel-bonding interactionsJournal of molecular modeling51 dayssaveRefWorksSFX Info
Effect of ZnO-based nanophotocatalyst on degradation of anilineJournal of molecular modeling51 dayssaveRefWorksSFX Info
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Importance of substituents in ring opening: a DFT study on a model reaction of thiazole to thioamideJournal of molecular modeling54 dayssaveRefWorksSFX Info
Theoretical analysis of the structural and electronic properties of the interaction of boron nitride diamantane nanocrystal with the drug hydroxyurea as an anticancer drugJournal of molecular modeling54 dayssaveRefWorksSFX Info
Reactivity between medium-sized silicon cluster and NO 2 : first principles studyJournal of molecular modeling56 dayssaveRefWorksSFX Info
Theoretical prediction of the trigger linkage, cage strain, and explosive sensitivity of CL-20 in the external electric fieldsJournal of molecular modeling57 dayssaveRefWorksSFX Info
Study on the growth behavior and photoelectron spectroscopy of neodymium-doped silicon nanoclusters NdSi n 0/− ( n  = 8–20) with a double-hybrid density functional theoryJournal of molecular modeling57 dayssaveRefWorksSFX Info
Unveiling the molecular mechanisms of the cycloaddition reactions of aryl hetaryl thioketones and C,N -disubstituted nitriliminesJournal of molecular modeling58 dayssaveRefWorksSFX Info
Molecular modeling on the pressure-driven methane desorption in illite nanoslitsJournal of molecular modeling60 dayssaveRefWorksSFX Info
First-principles study of structure, electronic, and magnetic properties of C sites vacancy defects in water adsorbed graphene/MoS 2 van der Waals heterostructuresJournal of molecular modeling62 dayssaveRefWorksSFX Info
Density functional theory for the thermodynamic gas-phase investigation of butanol biofuel and its isomers mixed with gasoline and ethanolJournal of molecular modeling63 dayssaveRefWorksSFX Info
Revealing compatibility mechanism of nanosilica in asphalt through molecular dynamics simulationJournal of molecular modeling63 dayssaveRefWorksSFX Info
Investigation of UV-vis spectra of azobenzene containing carboxyl groupsJournal of molecular modeling65 dayssaveRefWorksSFX Info
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Charge transport in polythiophene molecular device: DFT analysisJournal of molecular modeling66 dayssaveRefWorksSFX Info
Elucidation of the hetero-dimeric binding activity of LasR and RhlR proteins with the promoter DNA and the role of a specific Phe residue during the biosynthesis of HCN synthase from opportunistic pathogen Pseudomonas aeruginosaJournal of molecular modeling67 dayssaveRefWorksSFX Info
Structure prediction, molecular simulations of RmlD from Mycobacterium tuberculosis , and interaction studies of Rhodanine derivatives for anti-tuberculosis activityJournal of molecular modeling69 dayssaveRefWorksSFX Info
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Generative chemistry: drug discovery with deep learning generative modelsJournal of molecular modeling70 dayssaveRefWorksSFX Info
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Effect of ortho- and para- chlorine substitution on hydroxychlorochalconeJournal of molecular modeling72 dayssaveRefWorksSFX Info
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Quantum chemical study of gas-phase reactions of isoprene with OH radicals producing highly oxidised second-generation productsJournal of molecular modeling74 dayssaveRefWorksSFX Info
Role of water in the determination of protonation states of titratable residuesJournal of molecular modeling74 dayssaveRefWorksSFX Info
DFT study of structural and electronic properties of 1,4-diarylcyclopenta[ d ] pyridazines and oxazines for non-linear optical applicationsJournal of molecular modeling74 dayssaveRefWorksSFX Info
Identification of new BACE1 inhibitors for treating Alzheimer’s diseaseJournal of molecular modeling74 dayssaveRefWorksSFX Info
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Studying of the adsorption and diffusion behaviors of methane on graphene oxide by molecular dynamics simulationJournal of molecular modeling74 dayssaveRefWorksSFX Info
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Molecular polarizabilities of some energetic compoundsJournal of molecular modeling79 dayssaveRefWorksSFX Info
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To inquire the effects of different geometric electrodes on current characteristics of C 24 fullerene molecular junctionJournal of molecular modeling81 dayssaveRefWorksSFX Info
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Correction to: An analysis of structural phase transition and allied properties of cubic ReN and MoN compoundsJournal of molecular modeling86 dayssaveRefWorksSFX Info
Comment on“Theoretical investigation on bond and spectrum of cyclo[18]carbon (C 18 ) with sp-hybridized”Journal of molecular modeling87 dayssaveRefWorksSFX Info
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