Turnitin
降AI改写
早检测系统
早降重系统
Turnitin-UK版
万方检测-期刊版
维普编辑部版
Grammarly检测
Paperpass检测
checkpass检测
PaperYY检测
Introducing DDEC6 atomic population analysis: part 3. Comprehensive method to compute bond orders
TA Manz - RSC advances, 2017 - pubs.rsc.org
Develo** a comprehensive method to compute bond orders is a problem that has eluded
chemists since Lewis's pioneering work on chemical bonding a century ago. Here, a …
chemists since Lewis's pioneering work on chemical bonding a century ago. Here, a …
Introducing DDEC6 atomic population analysis: part 4. Efficient parallel computation of net atomic charges, atomic spin moments, bond orders, and more
NG Limas, TA Manz - RSC advances, 2018 - pubs.rsc.org
The DDEC6 method is one of the most accurate and broadly applicable atomic population
analysis methods. It works for a broad range of periodic and non-periodic materials with no …
analysis methods. It works for a broad range of periodic and non-periodic materials with no …
Simple data and workflow management with the signac framework
Researchers in the fields of materials science, chemistry, and computational physics are
regularly posed with the challenge of managing large and heterogeneous data spaces. The …
regularly posed with the challenge of managing large and heterogeneous data spaces. The …
Extracting structured seed-mediated gold nanorod growth procedures from scientific text with LLMs
Although gold nanorods have been the subject of much research, the pathways for
controlling their shape and thereby their optical properties remain largely heuristically …
controlling their shape and thereby their optical properties remain largely heuristically …
Coacervation of poly-electrolytes in the presence of lipid bilayers: mutual alteration of structure and morphology
Many intrinsically disordered peptides have been shown to undergo liquid–liquid phase
separation and form complex coacervates, which play various regulatory roles in the cell …
separation and form complex coacervates, which play various regulatory roles in the cell …
Combining Landau–Zener theory and kinetic Monte Carlo sampling for small polaron mobility of doped BiVO 4 from first-principles
Transition metal oxides such as BiVO4 are promising photoelectrode materials for solar-to-
fuel conversion applications. However, their performance is limited by the low carrier …
fuel conversion applications. However, their performance is limited by the low carrier …
Towards accurate prediction of catalytic activity in IrO 2 nanoclusters via first principles-based variable charge force field
IrO2 is one of the most efficient electrocatalysts for the oxygen evolution reaction (OER), and
also has other applications such as in pH sensors. Atomistic modeling of IrO2 is critical for …
also has other applications such as in pH sensors. Atomistic modeling of IrO2 is critical for …
Hollow PtPdRh nanocubes with enhanced catalytic activities for in vivo clearance of radiation‐induced ROS via surface‐mediated bond breaking
Catalytic nanomaterials can be used extrinsically to combat diseases associated with a
surplus of reactive oxygen species (ROS). Rational design of surface morphologies and …
surplus of reactive oxygen species (ROS). Rational design of surface morphologies and …
Fluorine substituted (Mn, Ir) O 2: F high performance solid solution oxygen evolution reaction electro-catalysts for PEM water electrolysis
Identification and development of high performance with reduced overpotential (ie reduced
operating electricity cost) oxygen evolution reaction (OER) electrocatalysts for proton …
operating electricity cost) oxygen evolution reaction (OER) electrocatalysts for proton …
From cellulose to kerogen: molecular simulation of a geological process
The process by which organic matter decomposes deep underground to form petroleum and
its underlying kerogen matrix has so far remained a no man's land to theoreticians, largely …
its underlying kerogen matrix has so far remained a no man's land to theoreticians, largely …