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ACS Symposium Series, ISSN 0097-6156, 2014, Volume 1164, pp. 57 - 80
Conference Proceeding
2018, ISBN 9783658211349
Martin Oliver Steinhauser deals with several aspects of multiscale materials modeling and simulation in applied materials research and fundamental science. He... 
Medicine | Cancer research | Chemoinformatics
Web Resource
06/2017, ISBN 1119137969
eBook
2011, ISBN 1615209115, xvii, 400
"This book is a timely compendium of key elements that are crucial for the study of machine learning in chemoinformatics, giving an overview of current... 
Cheminformatics | Machine learning
Book
2016, BestMasters, ISBN 9783658148300
In this thesis accurate predictions for the spectroscopic parameters of l-C3H+ and C4 are made from state-of-the-art electronic structure calculations. Both... 
Chemistry | Physical chemistry | Chemoinformatics | Chemometrics
Web Resource
2016, BestMasters, ISBN 9783658148300
In this thesis accurate predictions for the spectroscopic parameters of l-C3H+ and C4 are made from state-of-the-art electronic structure calculations. Both... 
Chemistry | Physical chemistry | Chemoinformatics | Chemometrics
Web Resource
2017, ISBN 9784431564911
This book is intended to provide a course of infrared spectroscopy for quantitative analysis, covering both bulk matter and surface/interface analyses.... 
Spectroscopy | Chemistry | Physical chemistry | Materials science | Chemoinformatics
Web Resource
2017, ISBN 3319641107
All major computer programming languages—as well as the disciplines of science and engineering more broadly—require computation of elementary and special... 
Computer science | Numerical analysis | Mathematics | Chemoinformatics
Web Resource
2016, ISBN 9811008140
This book is the first to introduce a mesoscale polymer simulation system called OCTA. With its name derived from "Open Computational Tool for Advanced... 
Thin films | Chemistry | Materials | Surfaces | Chemoinformatics | Polymers
Web Resource
2016, ISBN 9811008140
This book is the first to introduce a mesoscale polymer simulation system called OCTA. With its name derived from "Open Computational Tool for Advanced... 
Thin films | Chemistry | Materials | Surfaces | Chemoinformatics | Polymers
Web Resource
2017, Lecture Notes in Chemistry, ISBN 9783319539232, Volume 98
This book explains the usage and application of Molecular Quantum Dynamics, the methodology where both the electrons and the nuclei in a molecule are treated... 
Chemistry | Chemoinformatics | Chemistry, Physical and theoretical | Quantum physics | Chemometrics
Web Resource
2017, Lecture Notes in Chemistry, ISBN 9783319539232, Volume 98
This book explains the usage and application of Molecular Quantum Dynamics, the methodology where both the electrons and the nuclei in a molecule are treated... 
Chemistry | Chemoinformatics | Chemistry, Physical and theoretical | Quantum physics | Chemometrics
Web Resource
2017, 2nd ed. 2017., ISBN 9783319233864
The first edition of this ground breaking reference work was the most comprehensive reference source available about the key aspects of the satellite... 
Electrical engineering | Engineering | Chemoinformatics | Astronautics | Remote sensing | Physics | Aerospace engineering
Web Resource
2017, Molecular Modeling and Simulation, Applications and Perspectives, ISBN 9789811025006
This book presents tutorial overviews for many applications of variational methods to molecular modeling. Topics discussed include the Gibbs-Bogoliubov-Feynman... 
Engineering | Computer simulation | Continuum mechanics | Biomathematics | Chemoinformatics | Statistics
Web Resource
2017, 2nd ed. 2017., ISBN 9783319233864
The first edition of this ground breaking reference work was the most comprehensive reference source available about the key aspects of the satellite... 
Electrical engineering | Engineering | Chemoinformatics | Astronautics | Remote sensing | Physics | Aerospace engineering
Web Resource
2009, 2nd rev. and enlarged ed., Methods and principles in medicinal chemistry, ISBN 3527318526, Volume 41.
Web Resource
ACS Symposium Series, ISSN 0097-6156, 2014, Volume 1164, pp. 127 - 148
Conference Proceeding
Molecular Informatics, ISSN 1868-1743, 06/2019, Volume 38, Issue 6, pp. 1980601 - n/a
The cover picture shows the application of informatics methods to compare the acid/base profile of food and drug chemicals, each obtained from large compound... 
ionization constant | chemoinformatics | acidity | basicity
Journal Article
2017, SpringerBriefs in Earth System Sciences, ISBN 9783319528090
This book explores the application of the open-source software OpenGeoSys (OGS) for hydrological numerical simulations concerning conservative and reactive... 
Hydrogeology | Geology | Computer simulation | Environmental chemistry | Earth sciences | Statistical methods | Chemoinformatics
Web Resource
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