Quantitative Structure-Properties Relationship of Lubricating Oil Additives and Molecular Dynamic Simulations Studies of Diamond-Like-Carbon (DLC) [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2020 Quantitative Structure-Properties Relationship (QSPR) and molecular dynamics simulations studies were carried out on the 53 lubricating oil additives and hydrogen-containing DLC (a-C: H).
Usman Abdulfatai +3 more
doaj +1 more source
Corrections of Molecular Morphology and Hydrogen Bond for Improved Crystal Density Prediction
Molecules, 2019 Density prediction is of great significance for molecular design of energetic materials, since detonation velocity linearly with density and detonation pressure increases with the density squared.
Linyuan Wang +7 more
doaj +1 more source
Quoted spreads and trade imbalance dynamics in the European treasury bond market [PDF]
, 2010 Using high-frequency transaction data for the three largest European markets (France, Germany and Italy), this paper documents the existence of an asymmetric relationship between market liquidity and trading imbalances: when quoted spreads rise (fall ...
Caporale, GM, Girardi, A, Paesani, P
core +3 more sources
QSAR study for carcinogenicity in a large set of organic compounds [PDF]
, 2012 In our continuing efforts to find out acceptable Absorption, Distribution, Metabolization, Elimination and Toxicity (ADMET) properties of organic compounds, we establish linear QSAR models for the carcinogenic potential prediction of 1464 compounds taken
Castro, Eduardo Alberto +3 more
core +2 more sources
Estimating flavonoid oxidation potentials: mechanisms and charge-related regression models
Arhiv za Higijenu Rada i Toksikologiju, 2023 In this paper, I tested our quadratic regression models for the estimation of flavonoid oxidation potentials based on spin populations, the differences in the net atomic charges between a cation and a neutral flavonoid, between a radical and an anion of ...
Miličević Ante
doaj +1 more source
Model fitting for small skin permeability data sets: hyperparameter optimisation in Gaussian Process Regression [PDF]
, 2018 This is the pre-peer reviewed version of the following article: Parivash Ashrafi, Yi Sun, Neil Davey, Roderick G. Adams, Simon C. Wilkinson, and Gary Patrick Moss, ‘Model fitting for small skin permeability data sets: hyperparameter optimisation in ...
Adams, Roderick +5 more
core +3 more sources
GTI-space : the space of generalized topological indices [PDF]
, 2008 A new extension of the generalized topological indices (GTI) approach is carried out torepresent 'simple' and 'composite' topological indices (TIs) in an unified way.
A.R Matamala +34 more
core +1 more source
Ozonation of trace organic compounds in different municipal and industrial wastewaters : kinetic-based prediction of removal efficiency and ozone dose requirements [PDF]
, 2020 For the wide application of ozonation in (industrial and municipal) wastewater treatment, prediction of trace organic compounds (TrOCs) removal and evaluation of energy requirements are essential for its design and operation.
Demeestere, Kristof +8 more
core +1 more source
QSPR and Nano-QSPR: Which One Is Common? The Case of Fullerenes Solubility
Inorganics, 2023 Background: The system of self-consistent models is an attempt to develop a tool to assess the predictive potential of various approaches by considering a group of random distributions of available data into training and validation sets. Considering many different splits is more informative than considering a single model.
Alla P. Toropova +2 more
openaire +2 more sources
Microcanonical Ensemble and Algebra of Conserved Generators for Generalized Quantum Dynamics [PDF]
, 1996 It has recently been shown, by application of statistical mechanical methods to determine the canonical ensemble governing the equilibrium distribution of operator initial values, that complex quantum field theory can emerge as a statistical ...
L. P. Horwitz +4 more
core +2 more sources