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A novel method for constructing continuous intrinsic surfaces of nanoparticles
British Library Online Contents | 2017| -
Potential inhibitory effect of indolizine derivatives on the two enzymes: nicotinamide phosphoribosyltransferase and beta lactamase, a molecular dynamics study
British Library Online Contents | 2017| -
Is the hydrophobic core a universal structural element in proteins?
British Library Online Contents | 2017| -
Theoretical analysis of the binding of iron(III) protoporphyrin IX to 4-methoxyacetophenone thiosemicarbazone via DFT-D3, MEP, QTAIM, NCI, ELF, and LOL studies
British Library Online Contents | 2017| -
Configurations and characteristics of boron and B36 clusters
British Library Online Contents | 2017| -
DFT study of CO2 and H2O co-adsorption on carbon models of coal surface
British Library Online Contents | 2017| -
Strategy for designing stable and powerful nitrogen-rich high-energy materials by introducing boron atoms
British Library Online Contents | 2017| -
Software to obtain accurate Gaussian expansions for a wide range of radial functions
British Library Online Contents | 2017| -
Reliable prediction of adsorption isotherms via genetic algorithm molecular simulation
British Library Online Contents | 2017| -
DFT study on the effects of catalysis by β-cyclodextrin in the reaction of p-nitrophenyl acetate
British Library Online Contents | 2017| -
Synthesis and theoretical studies on nitrogen-rich salts of bis[4-nitraminofurazanyl-3-azoxy]azofurazan (ADNAAF)
British Library Online Contents | 2017| -
Acetylene chain reaction on hydrogenated boron nitride monolayers: a density functional theory study
British Library Online Contents | 2017| -
Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods
British Library Online Contents | 2017| -
Ab initio molecular dynamics of the reactivity of vitamin C toward hydroxyl and Formula Not Shown radicals
British Library Online Contents | 2017| -
Inorganic benzenes as the noncovalent interaction donor: a study of the π-hole interactions
British Library Online Contents | 2017| -
Molecular dynamics analysis on axial buckling of functionalized carbon nanotubes in thermal environment
British Library Online Contents | 2017| -
Theoretically predicted ferrocene analogues with triplet aromatic CB5H5 ligands
British Library Online Contents | 2017| -
What do docking and QSAR tell us about the design of HIV-1 reverse transcriptase nonnucleoside inhibitors?
British Library Online Contents | 2017|
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