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Ab initio intermolecular potential energy surfaces for the Ar NCCN van der Waals complexes
Integrating docking and molecular dynamics approaches for a series of proline-based 2 5-diketopiperazines as novel aB tubulin inhibitors
Molecular Dynamics and ab Initio Studies of the Effects of Substituent Groups on the Thermodynamic Properties and Structure of Four Selected Imidazolium-Based Tf2N- Ionic Liquids
Decrypting the photocatalytic bacterial inactivation of hierarchical flower-like Bi2WO6 microspheres induced by surface properties: Experimental studies and ab initio calculations
Decrypting the photocatalytic bacterial inactivation of hierarchical flower-like Bi2WO6 microspheres induced by surface properties: Experimental studies and ab initio calculations
Decrypting the photocatalytic bacterial inactivation of hierarchical flower-like Bi2WO6 microspheres induced by surface properties: Experimental studies and ab initio calculations
Cd-doping effects in Ni-Mn-Sn: experiment and ab-initio study
Cd-doping effects in Ni-Mn-Sn: experiment and ab-initio study
Electronic, optical and thermoelectric properties of a novel two-dimensional SbXY (X = Se, Te; Y = Br, I) family: ab initio perspective
Untapped potentials of acrylonitrile-butadiene-styrene/polyurethane (ABS/PU) blend membrane to purify dye wastewater
A study on the stress corrosion cracking susceptibility of friction stir welded Ti-6Al-4V alloy joints
Effect of annealing temperature and chelating agent concentration on the phase evolution, morphology and heavy metal removal efficiency of nanosized spinel
Using the non-vibrational mathematical model to investigate the mechanical behavior of FeAl single crystal derived from molecular dynamics simulation
Using the non-vibrational mathematical model to investigate the mechanical behavior of FeAl single crystal derived from molecular dynamics simulation
Corrosion behavior of friction stir processed AISI 430 ferritic stainless steel