Results 31 to 40 of about 81,085 (254)
Defects, diffusion and dopants in Li8SnO6
Heliyon, 2021 Octalithium tin (IV) oxide (Li8SnO6) is an important electrode material considered for lithium ion batteries (LIBs) because of its high lithium content.
Navaratnarajah Kuganathan +3 more
doaj +1 more source
Full 3D Quantum Transport Simulation of Atomistic Interface Roughness in Silicon Nanowire FETs
, 2011 The influence of interface roughness scattering (IRS) on the performances of silicon nanowire field-effect transistors (NWFETs) is numerically investigated using a full 3D quantum transport simulator based on the atomistic sp3d5s* tight-binding model ...
Boykin, Timothy B. +4 more
core +1 more source
Atomic-scale studies of garnet-type Mg3Fe2Si3O12: Defect chemistry, diffusion and dopant properties
Journal of Power Sources Advances, 2020 Materials with low cost, environmentally benign, high structural stability and high Mg content are of considerable interest for the construction of rechargeable Mg-ion batteries.
Navaratnarajah Kuganathan +1 more
doaj +1 more source
Hierarchical approach to 'atomistic' 3-D MOSFET simulation [PDF]
, 1999 We present a hierarchical approach to the 'atomistic' simulation of aggressively scaled sub-0.1-μm MOSFETs. These devices are so small that their characteristics depend on the precise location of dopant atoms within them, not just on their average ...
Asenov, A. +3 more
core +2 more sources
FEBS Letters, EarlyView.The Ile181Asn variant of human UDP‐xylose synthase (hUXS1), associated with a short‐stature genetic syndrome, has previously been reported as inactive. Our findings demonstrate that Ile181Asn‐hUXS1 retains catalytic activity similar to the wild‐type but exhibits reduced stability, a looser oligomeric state, and an increased tendency to precipitate ...
Tuo Li +2 more
wiley +1 more source
Defects and Calcium Diffusion in Wollastonite
Chemistry, 2020 Wollastonite (CaSiO3) is an important mineral that is widely used in ceramics and polymer industries. Defect energetics, diffusion of Ca ions and a solution of dopants are studied using atomistic-scale simulation based on the classical pair potentials ...
Sumudu Nimasha +4 more
doaj +1 more source
Structural insights into an engineered feruloyl esterase with improved MHET degrading properties
FEBS Letters, EarlyView.A feruloyl esterase was engineered to mimic key features of MHETase, enhancing the degradation of PET oligomers. Structural and computational analysis reveal how a point mutation stabilizes the active site and reshapes the binding cleft, expading substrate scope.
Panagiota Karampa +5 more
wiley +1 more source
Atomistic Simulation Studies of Na4SiO4
CrystalsTetrasodium silicate (Na4SiO4) has emerged as a promising candidate for battery applications due to its favorable ionic transport properties. Atomic-scale simulations employing classical pair potentials have elucidated the defect mechanisms and ion ...
Mallikage Shalani Shanika +3 more
doaj +1 more source
, 2018 One of the many open questions concerning Ionic Liquids (ILs) is the existence of nanoscale supramolecular domains which characterize the bulk. The hypothesis of their existence does not meet a general consensus since their definition seems to be based ...
Jabes, B. Shadrack, Site, Luigi Delle
core +1 more source
Global Energy Matching Method for Atomistic-to-Continuum Modeling of Self-Assembling Biopolymer Aggregates [PDF]
, 2010 This paper studies mathematical models of biopolymer supramolecular aggregates that are formed by the self-assembly of single monomers. We develop a new multiscale numerical approach to model the structural properties of such aggregates. This theoretical
E W. +5 more
core +1 more source