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Review of progress in calculation and simulation of high-temperature oxidation
High-temperature oxidation can precipitate chemical and mechanical degradations in
materials, potentially leading to catastrophic failures. Thus, understanding the mechanisms …
materials, potentially leading to catastrophic failures. Thus, understanding the mechanisms …
Oxide–and silicate–water interfaces and their roles in technology and the environment
Interfacial reactions drive all elemental cycling on Earth and play pivotal roles in human
activities such as agriculture, water purification, energy production and storage …
activities such as agriculture, water purification, energy production and storage …
Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials
The reliability of organic molecular crystal structure prediction has improved tremendously in
recent years. Crystal structure predictions for small, mostly rigid molecules are quickly …
recent years. Crystal structure predictions for small, mostly rigid molecules are quickly …
Water-Lean Solvents for Post-Combustion CO2 Capture: Fundamentals, Uncertainties, Opportunities, and Outlook
This review is designed to foster the discussion regarding the viability of postcombustion
CO2 capture by water-lean solvents, by separating fact from fiction for both skeptics and …
CO2 capture by water-lean solvents, by separating fact from fiction for both skeptics and …
Classical and nonclassical nucleation and growth mechanisms for nanoparticle formation
All solid materials are created via nucleation. In this evolutionary process, nuclei form in
solution or at interfaces, expand by monomeric growth and oriented attachment, and …
solution or at interfaces, expand by monomeric growth and oriented attachment, and …
Enhancing important fluctuations: Rare events and metadynamics from a conceptual viewpoint
Atomistic simulations play a central role in many fields of science. However, their usefulness
is often limited by the fact that many systems are characterized by several metastable states …
is often limited by the fact that many systems are characterized by several metastable states …
Molecular simulations of self-assembling bio-inspired supramolecular systems and their connection to experiments
In bionanotechnology, the field of creating functional materials consisting of bio-inspired
molecules, the function and shape of a nanostructure only appear through the assembly of …
molecules, the function and shape of a nanostructure only appear through the assembly of …
Silicon Liquid Structure and Crystal Nucleation from Ab Initio Deep Metadynamics
Studying the crystallization process of silicon is a challenging task since empirical potentials
are not able to reproduce well the properties of both a semiconducting solid and metallic …
are not able to reproduce well the properties of both a semiconducting solid and metallic …
[HTML][HTML] Strategies for the exploration of free energy landscapes: Unity in diversity and challenges ahead
Computer simulations play an important role in the study of transformation processes of
condensed matter, including phase transitions, chemical reactions, and conformational …
condensed matter, including phase transitions, chemical reactions, and conformational …
HspB8 prevents aberrant phase transitions of FUS by chaperoning its folded RNA-binding domain
Aberrant liquid-to-solid phase transitions of biomolecular condensates have been linked to
various neurodegenerative diseases. However, the underlying molecular interactions that …
various neurodegenerative diseases. However, the underlying molecular interactions that …