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Data from: Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface
- 负责人：
- DOI：
- doi:10.5061/dryad.dd56c
- 摘要：
- h as metals and ceramics using a wide range of empirical potentials and compared them to density functional theory (DFT) as well as to experimental data, wher
Data from: Insights on decomposition process of c-C4F8 and c-C4F8/N2 mixture as substitutes for SF6
- 负责人：
- DOI：
- doi:10.5061/dryad.2r984j6
- 摘要：
- its decomposition process by the combination of reactive molecular dynamics method and density functional theory. The yield of the main decomposition products
Data from: Novel acridine-based thiosemicarbazones as “turn-on” chemosensors for selective recognition of fluoride anion: a spectroscopic and theoretical study
- 负责人：
- 关键词：
- DOI：
- doi:10.5061/dryad.9nq2kc4
- 摘要：
- a density functional theory (DFT) were also carried out to further investigate the sensing and anion (F?) selectivity pattern of these probes.
Data from: Rapid assessment of conformational preferences in biaryl and aryl carbonyl fragments
- 负责人：
- DOI：
- doi:10.5061/dryad.fs6hq7b
- 摘要：
- ough the understanding the interplay between resonance stabilization, steric effects and electrostatic interactions. Fifty-nine biaryl and aryl carbonyl
Data from: Sex bias in ability to cope with cancer: Tasmanian devils and facial tumour disease.
- 负责人：
- DOI：
- doi:10.5061/dryad.8gf34g5
- 摘要：
- by a transmissible cancer (devil facial tumour disease, DFTD) that emerged approximately 20 years ago. Since the emergence of DFTD, and as the disease spreads ac
Data from: Fluorescence and photophysical properties of xylene isomers in water: with experimental and theoretical approaches
- 负责人：
- DOI：
- doi:10.5061/dryad.3s06p
- 摘要：
- s been carried out using the time-dependent density functional theory (PBEPBE/6-31?+?G(d,p)) method. For the first time a structural
Data from: High-throughput screening of inorganic compounds for dielectric and optical properties to enable the discovery of novel materials
- 负责人：
- DOI：
- doi:10.5061/dryad.ph81h
- 摘要：
- Dielectrics are an important class of materials that are ubiquitous in modern electronic applications. Even though their properties are important for the performance of devices, the number of compounds with known dielectric constant is on the order of a few hundred. Here, we use Density Functional Perturbation Theory as a way to screen for the dielectric constant and refractive index of materials in a fast and computationally efficient way. Our results form the largest database to date, containing the full dielectric tensor for 1,056 compounds. Details regarding the computational methodology and technical validation are presented along with the format of our publicly available data. In addition, we integrate our dataset with the Materials Project allowing users easy access to material properties. Finally, we explain how our dataset and calculation methodology can be used in the search for novel dielectric compounds.
Data from: Prediction for electronic, vibrational and thermoelectric properties of chalcopyrite AgX(X=In,Ga)Te2: PBE?+?U approach
- 负责人：
- DOI：
- doi:10.5061/dryad.t10p2
- 摘要：
- . The electronic structures are calculated using the density-functional theory (DFT) within the generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof (PBE
Data from: Reliability modelling and analysis of a multi-state element based on a dynamic Bayesian network
- 负责人：
- DOI：
- doi:10.5061/dryad.1ch71sd
- 摘要：
- . Finally, the power of a control unit in a failure model is used as an example. A dynamic fault tree (DFT) is translated into a Bayesian network (BN) model
Data from: Accurate geometries for “mountain pass” regions of the Ramachandran plot using quantum chemical calculations
- 负责人：
- DOI：
- doi:10.5061/dryad.f47h1
- 摘要：
- Unusual local arrangements of protein in Ramachandran space is not well represented by standard geometry tools used in either protein structure refinement using simple harmonic geometry restraints or in protein simulations using molecular mechanics force fields. By contrast, quantum chemical computations using small poly-peptide molecular models can predict accurate geometries for any well-defined backbone Ramachandran orientation. For conformations along transition regions – ? from -60 to 60° – a very good agreement with representative high-resolution experimental X-ray (?1.5 ?) protein structures is obtained for both backbone C^{-1}-N-C_{alpha} angle and the nonbonded O^{-1}…C distance, while “standard geometry” leads to the “clashing” of O…C atoms and Amber FF99SB predicts distances too large by about 0.15 ?. These results confirm that quantum chemistry computations add valuable support for detailed analysis of local structural arrangements in proteins, providing improved or missing data for less understood high-energy or unusual regions.
