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Advances in Molecular Simulation
| Advances in Molecular Simulation |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 electronic resource (288 pages) |
| Soggetto topico | Technology |
| Soggetto non controllato |
molecular dynamics simulation
osmosis water transport nanochannel carbon nanotube graphene osmolyte compartment rhodopsins spectral properties of rhodopsins spectral tuning in rhodopsins engineering of red-shifted rhodopsins photobiology biological photosensors molecular modeling multiscale coarse graining Monte Carlo simulation force fields neural network many body interactions sampling local sampling local free energy landscape generalized solvation free energy molecular solvation theory three-dimensional reference interaction site model Kovalenko-Hirata closure biomolecular simulation multiple time step MD protein-ligand binding biomolecular solvation antibody epitope molecular dynamics mutation toll-like receptor GPU programming DNA damage proton transport drag reduction surfactant molecules self-assembly coarse-grained molecular simulation numerical method laser-matter interaction time-dependent Schrödinger equation time-dependent unitary transformation method strong-field ionization Kramers-Henneberger frame hairy nanoparticles adsorption on nanoparticles nanocarriers computer simulations COVID-19 SARS-CoV-2 PF-07321332 α-ketoamide 3CL protease main protease DFT CASTEP aiMD ab initio molecular dynamics phase transition polymorphism Janus particles phase transitions gemini force field parametrisation antimicrobial membranes colloids with competing interactions periodic microphases confinement Monte Carlo atomistic simulation molecular simulation hard sphere extreme conditions nanocomposites cluster crystallization atomic structure packing semi-flexible polymers order parameter |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910557587203321 |
| Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Simulation and Modeling of Nanomaterials
| Simulation and Modeling of Nanomaterials |
| Autore | Bystrov Vladimir S |
| Pubbl/distr/stampa | Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 |
| Descrizione fisica | 1 electronic resource (270 p.) |
| Soggetto topico |
Research & information: general
Physics |
| Soggetto non controllato |
single nanowires
silicon dual shells off-resonance absorption photocurrent magnetism transition-metal oxide clusters DFT calculations structure electronic properties LGD theory polarization nanoscale ferroelectrics kinetics homogeneous switching computer simulation fitting diphenylalanine peptide nanotubes self-assembly water molecules DFT molecular modelling semi-empirical methods chirality Ir-modified MoS2 decomposition components of SF6 adsorption and sensing atomistic simulation core–shell bi-magnetic nanoparticles Monte Carlo simulation interfacial exchange terahertz graphene plasmons Drude absorption polarization conversion yield surface plastic flow crystal plasticity polycrystalline aluminum dipeptides helical structures molecular modeling dipole moments tunnel junction machine learning III-nitride hydroxyapatite modeling density functional theory defects vacancies substitutions structural and optical properties band gap electronic density of states nanomaterials plasmon-induced transparency strontium titanate slow light iron doping hydroxyapatite bioceramics hybrid density functional X-ray absorption spectroscopy phenylalanine protein secondary structure optoelectronic devices nanostructured polymer film antireflection coating finite-difference time-domain method ferroelectrics heterostructures domains negative capacitance |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910585943503321 |
Bystrov Vladimir S
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| Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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