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101–150 of 111,393 hits
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Oleanolic acid and ursolic acid as potential inhibitors of human salivary α-amylase: insights from in vitro assays and in silico simulations
British Library Online Contents | 2017| -
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| -
Spin states of Mn(III) meso-tetraphenylporphyrin chloride assessed by density functional methods
British Library Online Contents | 2017| -
Electronic properties of the polypyrrole-dopant anions ClO4 − and MoO4 2−: a density functional theory study
British Library Online Contents | 2017| -
Interactions between poly-(phthalazinone ether sulfone ketone) (PPESK) and TNT or TATB in polymer bonded explosives: a molecular dynamic simulation study
British Library Online Contents | 2017| -
Structures and stabilities of naturally occurring cyclodextrins: a theoretical study of symmetrical conformers
British Library Online Contents | 2017| -
Calculating the geometry and Raman spectrum of physiological bis(l-histidinato)copper(II): an assessment of DFT functionals for aqueous and isolated systems
British Library Online Contents | 2017| -
The crystal density of nitrogen cubane and other polynitrogen species
British Library Online Contents | 2017| -
Simulations and experimental investigations of the competitive adsorption of CH4 and CO2 on low-rank coal vitrinite
British Library Online Contents | 2017| -
Computational investigation of the microstructural characteristics and physical properties of glycerol-based deep eutectic solvents
British Library Online Contents | 2017| -
Electronic fine structure calculation of metal complexes with three-open-shell s, d, and p configurations
British Library Online Contents | 2017| -
A density functional theory study on the hydrogen bonding interactions between luteolin and ethanol
British Library Online Contents | 2017| -
Insight into π-hole interactions containing the inorganic heterocyclic compounds S2N2/SN2P2
British Library Online Contents | 2017| -
Melting of polymeric DNA double helix at elevated temperature: a molecular dynamics approach
British Library Online Contents | 2017| -
Benchmarking semiempirical and DFT methods for the interaction of thiophene and diethyl sulfide molecules with a Ti(OH)4(H2O) cluster
British Library Online Contents | 2017| -
Decoupled side chain and backbone dynamics for proton translocation – M2 of influenza A
British Library Online Contents | 2017| -
Salt-bridge networks within globular and disordered proteins: characterizing trends for designable interactions
British Library Online Contents | 2017| -
Development of an AMBER-compatible transferable force field for poly(ethylene glycol) ethers (glymes)
British Library Online Contents | 2017| -
Large-scale molecular dynamics modeling of boron-doped amorphous SiCO ceramics
British Library Online Contents | 2017| -
Docking-based virtual screening of Brazilian natural compounds using the OOMT as the pharmacological target database
British Library Online Contents | 2017| -
Study of structural and transport properties of argon, krypton, and their binary mixtures at different temperatures
British Library Online Contents | 2017| -
Effect of methyl groups on conformational properties of small ionized comb-like polyelectrolytes at the atomic level
British Library Online Contents | 2017| -
Application of semiempirical electronic structure theory to compute the force generated by a single surface-mounted switchable rotaxane
British Library Online Contents | 2017| -
Enhanced visible-light response of metal-free doped bulk h-BN as potential efficient photocatalyst: a computational study
British Library Online Contents | 2017| -
Modeling of low temperature adsorption of hydrogen in carbon nanopores
British Library Online Contents | 2017| -
Mechanisms for nickel(0)/N-heterocyclic carbene-catalyzed intramolecular alkene hydroacylation: insights from a DFT study
British Library Online Contents | 2017| -
Simulation of NMR chemical shifts in heterocycles: a method evaluation
British Library Online Contents | 2017| -
SEI-forming electrolyte additives for lithium-ion batteries: development and benchmarking of computational approaches
British Library Online Contents | 2017| -
Comparative simulation study of chemical synthesis of functional DADNE material
British Library Online Contents | 2017| -
Chemotherapeutic drug selectivity between wild-type and mutant BRaf kinases in colon cancer
British Library Online Contents | 2017| -
Polymerization of chloro-p-xylylenes, quantum-chemical study
British Library Online Contents | 2017| -
Structural and functional aspects of decorsin and its analog as recognized by integrin αIIbβ3
British Library Online Contents | 2016| -
Possible sequestration of polar gas molecules by superhalogen supported aluminum nitride nanoflakes
British Library Online Contents | 2016| -
Vibronic coupling to simulate the phosphorescence spectra of Ir(III)-based OLED systems: TD-DFT results meet experimental data
British Library Online Contents | 2016| -
Synthesis, electronic, and spectral properties of novel geranylated chalcone derivatives: a theoretical and experimental study
British Library Online Contents | 2016|
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