Results 21 to 30 of about 336,307 (265)
A First-Principles Study of the Interaction of Aspirin with Nitrogen-Doped TiO2 Anatase Nanoparticles [PDF]
Nanomedicine Research Journal, 2016 Objective(s): First-principles calculations have been carried out to investigate the interaction of aspirin molecule with nitrogen-doped TiO2 anatase nanoparticles using the density functional theory method in order to fully exploit the biosensing ...
Amirali Abbasi, Jaber Jahanbin Sardroodi
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A theoretical investigation of the interaction of Immucillin-A with N-doped TiO2 anatase nanoparticles: Applications to nanobiosensors and nanocarriers [PDF]
Nanomedicine Research Journal, 2017 Objective(s): Adsorption of IMMUCILLIN-A (BCX4430) molecule on the pristine and N-doped TiO2 anatase nanoparticles were studied using the density functional theory (DFT) calculations.
Amirali Abbasi, Jaber Jahanbin Sardroodi
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Scientific Reports, 2023 In this work, we focused on the interaction between hydrogen bond acceptor (HBA) and hydrogen bond doner (HBD) in the binary mixtures. The results showed that Cl− anion plays a key role in the formation of DESs.
Samaneh Barani pour +3 more
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Journal of Nanostructure in Chemistry, 2017 We have presented a density functional theory study of the adsorption properties of NO2 and O3 molecules on heterostructured TiO2/ZnO nanocomposites. The most stable adsorption configurations, adsorption energies and charge transfers were calculated. The
Amirali Abbasi, Jaber Jahanbin Sardroodi
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Molecular Nanomagnets as Quantum Simulators [PDF]
Physical Review Letters, 2011 Phys. Rev.
SANTINI, Paolo +3 more
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Molecular latent space simulators
Chemical Science, 2020 Latent space simulators learn kinetic models for atomistic simulations and generate novel trajectories at six orders of magnitude lower cost.
Hythem Sidky +2 more
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Molecular dynamics simulations [PDF]
Current Biology, 1997 Originally the province of theorists only, molecular dynamics simulations are now accessible to a broad range of scientists. Advances in methodology, coupled with the development of fast and relatively inexpensive computer workstations, have increased the efficiency, accuracy, reliability, and applicability of these methods. Crossing important research
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Molecular simulations of supercapacitors
, 2023 Supercapacitors are energy storage devices with the ability to deliver and store energy at a fast rate. Therefore, they are mainly utilised in applications where a fast response time is required, e.g. regenerative braking systems of vehicles and for balancing the supply and demand of intermittent renewable energy.
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Molecular Simulation of MoS2 Exfoliation [PDF]
Scientific Reports, 2018 AbstractA wide variety of two-dimensional layered materials are synthesized by liquid-phase exfoliation. Here we examine exfoliation of MoS2 into nanosheets in a mixture of water and isopropanol (IPA) containing cavitation bubbles. Using force fields optimized with experimental data on interfacial energies between MoS2 and the solvent, multimillion ...
Zhou, Guoqing +6 more
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Reconstructing enzyme evolution by protein engineering
FEBS Letters, EarlyView.Natural enzyme evolution can be retraced by protein engineering methods such as directed evolution, rational design, and ancestral sequence reconstruction. These approaches reveal how enzymes emerged from ligand‐binding scaffolds, developed varying substrate preferences, formed oligomeric complexes, adapted to environmental changes, and evolved novel ...
Lukas Drexler +2 more
wiley +1 more source