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QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids
QMCPACK is an open source quantum Monte Carlo package for ab initio electronic
structure calculations. It supports calculations of metallic and insulating solids, molecules …
structure calculations. It supports calculations of metallic and insulating solids, molecules …
Benchmarks and reliable DFT results for spin gaps of small ligand Fe (II) complexes
All-electron fixed-node diffusion Monte Carlo provides benchmark spin gaps for four Fe (II)
octahedral complexes. Standard quantum chemical methods (semilocal DFT and CCSD (T)) …
octahedral complexes. Standard quantum chemical methods (semilocal DFT and CCSD (T)) …
Investigation on graphdiyne nanosheet in adsorption of sorafenib and regorafenib drugs: a DFT approach
We investigated the electronic characteristics of graphdiyne nanosheet (Gdn-NS) using first-
principles calculation. The Gdn-NS possesses the energy gap value of 0.52 eV. Also, the …
principles calculation. The Gdn-NS possesses the energy gap value of 0.52 eV. Also, the …
Systematic DFT+U and Quantum Monte Carlo Benchmark of Magnetic Two-Dimensional (2D) CrX3 (X = I, Br, Cl, F)
The search for two-dimensional (2D) magnetic materials has attracted a great deal of
attention because of the experimental synthesis of 2D CrI3, which has a measured Curie …
attention because of the experimental synthesis of 2D CrI3, which has a measured Curie …
Phase stability of TiO2 polymorphs from diffusion Quantum Monte Carlo
Titanium dioxide, TiO 2, has multiple applications in catalysis, energy conversion and
memristive devices because of its electronic structure. Most of these applications utilize the …
memristive devices because of its electronic structure. Most of these applications utilize the …
Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap Prediction
Accurate determination of the electronic properties of correlated oxides remains a significant
challenge for computational theory. Traditional Hubbard-corrected density functional theory …
challenge for computational theory. Traditional Hubbard-corrected density functional theory …
Density functional studies on the binding of methanol and ethanol molecules to graphyne nanosheet
The electronic properties and structural stability of zigzag graphyne nanosheet is
investigated with density functional theory (DFT) technique. The structural stability of …
investigated with density functional theory (DFT) technique. The structural stability of …
A study on quercetin and 5-fluorouracil drug interaction on graphyne nanosheets and solvent effects—a first-principles study
We report graphyne nanosheet as a carrier for drugs, namely quercetin and 5-fluorouracil to
the target cell for the treatment of hepatocellular carcinoma and colorectal carcinoma, which …
the target cell for the treatment of hepatocellular carcinoma and colorectal carcinoma, which …
[HTML][HTML] A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias
Fixed node diffusion quantum Monte Carlo (FN-DMC) is an increasingly used computational
approach for investigating the electronic structure of molecules, solids, and surfaces with …
approach for investigating the electronic structure of molecules, solids, and surfaces with …
Accuracy of ab initio electron correlation and electron densities in vanadium dioxide
Diffusion quantum Monte Carlo results are used as a reference to analyze properties related
to phase stability and magnetism in vanadium dioxide computed with various formulations of …
to phase stability and magnetism in vanadium dioxide computed with various formulations of …