Results 11 to 20 of about 321,840 (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
doaj +1 more source
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
doaj +1 more source
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
doaj +1 more source
Molecular Simulations of Dewetting [PDF]
Physical Review Letters, 2000 4 pages, revtex, 4 eps figures, submitted to ...
Koplik, Joel, Banavar, Jayanth R.
openaire +3 more sources
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
openaire +2 more sources
Molecular Nanomagnets as Quantum Simulators [PDF]
Physical Review Letters, 2011 Phys. Rev.
SANTINI, Paolo +3 more
openaire +7 more sources
The effect of temperature and ligand structure on the solubility of gold nanoparticles
Materials Research Express, 2021 In order to investigate the effect of ligands structure, and temperature on the solubility of the smallest crystallographic gold nanoparticle, Au _18 S _14 , quantum mechanical calculations, and molecular dynamics simulations have been performed. Ligands
Mandana Tarakame Samani +1 more
doaj +1 more source
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
openaire +3 more sources
Design of Novel Drugs (P3TZ, H2P3TZ, M2P3TZ, H4P3TZ and M4P3TZ) Based on Zonisamide for Autism Treatment by Binding to Potassium Voltage-gated Channel Subfamily D Member 2 (Kv4.2) [PDF]
International Journal of New Chemistry, 2019 The present research article relates to the discovery of the novel drugs based on Zonisamide to treatment of autism disease. In first step, the electronic properties, reactivity and stability of the said compound are discussed. To attain these properties,
Mehdi Nabati, Vida Bodaghi-Namileh
doaj +1 more source
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.
openaire +2 more sources