This book highlights major problems in the statistical analysis of compositions that have been known for over a century, as well as the corresponding solutions that have been put forward by specialists over the past 30 years.
This book provides a comprehensive review of both traditional and cutting-edge methodologies that are currently used in computational toxicology and specifically features its application in regulatory decision making.
This brief offers an introduction to the fascinating new field of quantitative read-across structure-activity relationships (q-RASAR) as a cheminformatics modeling approach in the background of quantitative structure-activity relationships (QSAR) and read-across (RA) as data gap-filling methods.
Frontiers in Computational Chemistry, originally published by Bentham and now distributed by Elsevier, presents the latest research findings and methods in the diverse field of computational chemistry, focusing on molecular modeling techniques used in drug discovery and the drug development process.
As analysis, in terms of detection limits and technological innovation, in chemical and biological fields has developed so computational techniques have advanced enabling greater understanding of the data.
This book explores the application of the open-source software OpenGeoSys (OGS) for hydrological numerical simulations concerning conservative and reactive transport modeling.
This contributed volume focuses on the application of machine learning and cheminformatics in predictive modeling for organic materials, polymers, solvents, and energetic materials.
This contributed volume explores the application of machine learning in predictive modeling within the fields of materials science, nanotechnology, and cheminformatics.
Comprehensive Computational Chemistry stands as an authoritative publication, comprising over 150 chapters that encompass the entire spectrum of the field.
NMR spectroscopy is one of the most useful tools to get reliable information about both the geometrical and the electronic structures of small-size (containing a few atoms) to large-size (containing thousands of atoms) molecules.
`Quantum Chemistry [the branch of Computational Chemistry that applies the laws of Quantum Mechanics to chemical systems] is one of the most dynamic fields of contemporary chemistry, providing a solid foundation for all of chemistry, and serving as the basis for practical, computational methodologies with applications in virtually all branches of chemistry .
NMR spectroscopy is one of the most useful tools to get reliable information about both the geometrical and the electronic structures of small-size (containing a few atoms) to large-size (containing thousands of atoms) molecules.
Michael Ehrentraut zeigt die Gültigkeit von stationären, numerischen Strömungssimulationen (CFD) von viskoplastischen Fluiden in einem Laborrührsystem anhand experimenteller Daten.
An accurate description of current scientific developments in the field of bioinformatics and computational implementation is presented by research of the BioSapiens Network of Excellence.
This book covers the design and development of glucocorticoid receptor modulators (GRM) from cortisol to antibody-drug conjugate payloads over the last 70 years.
At the time when increasing numbers of chemists are being attracted by the fascination of supposedly easy computing and associated colourful imaging, this book appears as a counterpoint.
This book offers a comprehensive coverage of process simulation and flowsheeting, useful for undergraduate students of Chemical Engineering and Process Engineering as theoretical and practical support in Process Design, Process Simulation, Process Engineering, Plant Design, and Process Control courses.
This book provides basic and practical techniques of parallel computing and related methods of numerical analysis for researchers who conduct numerical calculation and simulation.
Das Anliegen dieses Werkes unterscheidet sich von vielen anderen dadurch, daß die Informationstechnik nicht aus der Sicht der materiell-energetischen Realisierung, also nicht unter dem Aspekt der zur Verfügung stehenden physikalischen Effekte und der dabei auftretenden technischen Probleme behandelt wird.
This book explores how structure impacts the dynamics of organic molecules in an extensive and impressive range of femtosecond time-resolved experiments that are combined with state-of-the-art theoretical approaches.
Physical Sciences Data, Volume 16: Gaussian Basis Sets for Molecular Calculations provides information pertinent to the Gaussian basis sets, with emphasis on lithium, radon, and important ions.
This thesis addresses the coordination chemistry and reactivity of copper and gold complexes with a focus on the elucidation of (i) the metal-mediated activation of s-bonds and (ii) the migratory insertion reaction.
Molecular dynamics simulations have become instrumental in replacing our view of proteins as relatively rigid structures with the realization that they were dynamic systems, whose internal motions play a functional role.
