Results 151 to 160 of about 48,095 (282)

Automated Assembly Modelling of Metal‐Organic Polyhedra

European Journal of Inorganic Chemistry, Accepted Article.
Assembly modelling has been achieved in knowledge AI systems for the automated inference of new and rational metal‐organic polyhedra (J. Am. Chem. Soc. 2022, 144, 26, 11713–11728).In this work, we implemented an algorithm and data structure that extends the process of assembly modelling to the automated generation of structural information about metal ...
Aleksandar Kondinski, Andrea M. Oyarzún, Simon D. Rihm, Jiaru Bai, Sebastian Mosbach, Jethro Akroyd, Markus Kraft   +6 more
wiley   +1 more source

Semantic web-based ontology: a comprehensive framework for cardiovascular knowledge representation. [PDF]

BMC Cardiovasc Disord
Sabir S, Maqbool F, Saad Razzaq M, Shah D, Ali S, Tahir M, Muhammad Faisal Shehzad H.   +6 more
europepmc   +1 more source

Streamlining electronic medical record data extraction and validation in digital hospitals: A systematic review to identify optimal approaches and methods

Learning Health Systems, EarlyView.
Abstract Objective Extracting and curating data from large clinical information systems is challenging, and the optimal methodology is often unclear. This review was to systematically investigate and appraise the research literature to assess existing methods used by healthcare organizations to extract data from the electronic medical record (EMR). The
Han Chang Lim, Howard Wong, Reji Philip, Anton Van Der Vegt, Kim‐Kwang Raymond Choo, Jason D. Pole, Clair Sullivan   +6 more
wiley   +1 more source

Molecular Dynamics Investigation of Ca ^<b>2+</b> Carbonation in NH ^<b>4+</b> -Cl^--H _<b>2</b> O Systems. [PDF]

ACS Omega
Tao M, Zhao Q, Han C, Mei X, Wang Z, Liu C.   +5 more
europepmc   +1 more source

A Versatile Molecular Dynamics Force Field for Modelling Polyhydroxyalkanoate Structure and Barrier Properties

Macromolecular Theory and Simulations, EarlyView.
A modified all‐atom force field model for polyhydroxybutyrate (PHB), polyhydroxyvalerate (PHV) and their copolymers (PHBV), captures structural properties of crystalline and amorphous phases. The diffusion coefficients of oxygen and water molecules through amorphous PHB were in good agreement with experimental values, with water diffusion being slower ...
Nisha Middleton, Dominic Wadkin‐Snaith, Paul Mulheran, Karen Johnston   +3 more
wiley   +1 more source

Federated SPARQL query performance evaluation for exploring disease model mouse: combining gene expression, orthology, and disease knowledge graphs. [PDF]

BMC Med Inform Decis Mak
Kushida T, de Farias TM, Sima AC, Dessimoz C, Chiba H, Bastian FB, Masuya H.   +6 more
europepmc   +1 more source

PAGE: A Distributed Infrastructure for Fostering RDF-Based Interoperability [PDF]

, 2006
Emanuele Della Valle, Andrea Turati, Alessandro Ghioni   +2 more
openalex   +1 more source

High‐throughput computational screening of porous materials for CO2 removal from Fischer–Tropsch synthesis

Materials Genome Engineering Advances, EarlyView.
The present work finds competitive adsorption selectivity of CO2 (e.g., RUBTAK03, KINNIG) from the database of tens of thousands of porous materials based on high‐throughput screening and grand canonical Monte Carlo simulation, which is crucial for CO2 removal/purification in Fischer–Tropsch synthesis. Abstract Fischer–Tropsch synthesis is an important
Junpeng Yuan, Min Li, Hui Wang
wiley   +1 more source

Enhancing Machine Learning Potentials through Transfer Learning across Chemical Elements. [PDF]

J Chem Inf Model
Röcken S, Zavadlav J.
europepmc   +1 more source

A Graphical RDF-Based Meta-Model Management Tool [PDF]

, 2006
Takeshi Morita, Noriaki Izumi, Naoki Fukuta, Takahira Yamaguchi   +3 more
openalex   +1 more source