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Fluids and electrolytes under confinement in single-digit nanopores
Confined fluids and electrolyte solutions in nanopores exhibit rich and surprising physics
and chemistry that impact the mass transport and energy efficiency in many important …
and chemistry that impact the mass transport and energy efficiency in many important …
Density functional theory for electrocatalysis
X Liao, R Lu, L ** rational design strategies for heterogeneous
catalysis is that the complexity of the catalysts impairs efforts to characterize their active …
catalysis is that the complexity of the catalysts impairs efforts to characterize their active …
QUANTUM ESPRESSO: a modular and open-source software project for quantumsimulations of materials
QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure
calculations and materials modeling, based on density-functional theory, plane waves, and …
calculations and materials modeling, based on density-functional theory, plane waves, and …
Phonons and related crystal properties from density-functional perturbation theory
This article reviews the current status of lattice-dynamical calculations in crystals, using
density-functional perturbation theory, with emphasis on the plane-wave pseudopotential …
density-functional perturbation theory, with emphasis on the plane-wave pseudopotential …
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
We present a detailed description and comparison of algorithms for performing ab-initio
quantum-mechanical calculations using pseudopotentials and a plane-wave basis set. We …
quantum-mechanical calculations using pseudopotentials and a plane-wave basis set. We …