„Theoretical Computer Science“
Suchergebnisse
10.000+ Treffer
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Two-dimensional boron nitride structures functionalization: first principles studies
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Exploring 3D structure of human gonadotropin hormone receptor at antagonist state using homology modeling, molecular dynamic simulation, and cross-docking studies
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Computational insight into complex structures of thorium coordination with N, N’- bis(3-allyl salicylidene)-o-phenylenediamine
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Interaction of a Ti-doped semi-fullerene (TiC30) with molecules of CO and CO2
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De novo design of VEGFR-2 tyrosine kinase inhibitors based on a linked-fragment approach
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Computational investigation on the host–guest inclusion process of norfloxacin into β-cyclodextrin
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Naratriptan aggregation in lipid bilayers: perspectives from molecular dynamics simulations
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On the possibility to accelerate the thermal isomerizations of overcrowded alkene-based rotary molecular motors with electron-donating or electron-withdrawing substituents
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A Monte Carlo–quantum mechanics study of a solvatochromic π* probe
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Theoretical study of the interaction between molecular oxygen and tetraaza macrocyclic manganese complexes
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Dissipative particle dynamics simulations of the viscosities of molten TNT and molten TNT suspensions containing nanoparticles
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Force-field parameters for beryllium complexes in amorphous layers
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Ab initio investigation of electric and magnetic dipole electronic transitions in the complex of oxygen with benzene
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A comparison of scytonemin and its carbon analogue in terms of antioxidant properties through free radical mechanisms and conformational analysis: a DFT investigation
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Theoretical study on the oligomerization mechanisms of bihydroxysilicone
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Structure and dynamics of solvated hydrogenoxalate and oxalate anions: a theoretical study
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DFT/TDDFT investigation on the chemical reactivities, aromatic properties, and UV–Vis absorption spectra of 1-butoxy-4-methoxybenzenepillar[5]arene constitutional isomers
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Different transport behaviors of NH4 + and NH3 in transmembrane cyclic peptide nanotubes
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Promoting where, when and what? An analysis of web logs by integrating data mining and social network techniques to guide ecommerce business promotions
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Mechanistic investigation of the uncatalyzed esterification reaction of acetic acid and acid halides with methanol: a DFT study