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1. Looking back, but not in anger: My view of the history and future of chemical information
by Zass, Engelbert
ACS Symposium Series, ISSN 0097-6156, 2014, Volume 1164, pp. 57 - 80
Conference Proceeding
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2. Multiscale Modeling and Simulation of Shock Wave-Induced Failure in Materials Science
by Steinhauser, Martin Oliver and SpringerLink (Online service)
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
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3. Full Text Tutorials in Chemoinformatics
: 9781119137979
by Alexandre Varnek
06/2017, ISBN 1119137969
Chemoinformatics
eBook
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4. Chemoinformatics and advanced machine learning perspectives
: complex computational methods and collaborative techniques
by Lodhi, Huma M and Yamanishi, Yoshihiro, 1976
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
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5. Highly Accurate Spectroscopic Parameters from Ab Initio Calculations
: The Interstellar Molecules l-C3H+ and C4
by Stein, Christopher J and SpringerLink (Online service)
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
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6. Highly Accurate Spectroscopic Parameters from Ab Initio Calculations
: The Interstellar Molecules l-C3H+ and C4
by Stein, Christopher J and SpringerLink (Online service)
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
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7. Mathematical chemistry and chemoinformatics
: structure generation, elucidation, and quantitative structure-property relationships
by Kerber, Adalbert and Laue, Reinhard and Rücker, Christoph and Schymanski, Emma, 1980 and Meringer, Markus
2014, ISBN 9783110300079, xxix, 491
Cheminformatics | Chemistry | Mathematics
Book
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8. Quantitative Infrared Spectroscopy for Understanding of a Condensed Matter
by Hasegawa, Takeshi and SpringerLink (Online service)
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
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9. The Mathematical-Function Computation Handbook
: Programming Using the MathCW Portable Software Library
by Beebe, Nelson H.F and SpringerLink (Online service)
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
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10. Computer Simulation of Polymeric Materials
: Applications of the OCTA System
by Chemical Innovation, Japan Association for and SpringerLink (Online service)
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
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11. Computer Simulation of Polymeric Materials
: Applications of the OCTA System
by Chemical Innovation, Japan Association for and SpringerLink (Online service)
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
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12. Applications of Quantum Dynamics in Chemistry
by Gatti, Fabien and Lasorne, Benjamin and Meyer, Hans-Dieter and Nauts, André and SpringerLink (Online service)
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
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13. Applications of Quantum Dynamics in Chemistry
by Gatti, Fabien and Lasorne, Benjamin and Meyer, Hans-Dieter and Nauts, André and SpringerLink (Online service)
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
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14. Handbook of Satellite Applications
by Pelton, Joseph N and Madry, Scott and Camacho-Lara, Sergio and SpringerLink (Online service)
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
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15. Variational Methods in Molecular Modeling
by Wu, Jianzhong and SpringerLink (Online service)
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
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16. Handbook of Satellite Applications
by Pelton, Joseph N and Madry, Scott and Camacho-Lara, Sergio and SpringerLink (Online service)
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
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17. Molecular descriptors for chemoinformatics
by Todeschini, Roberto and Consonni, Viviana and MyiLibrary
2009, 2nd rev. and enlarged ed., Methods and principles in medicinal chemistry, ISBN 3527318526, Volume 41.
Drugs | Design | Chemoinformatics | Molecular pharmacology
Web Resource
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18. The making of reaxys - Towards unobstructed access to relevant chemistry information
by Lawson, Alexander J and Swienty-Busch, Jürgen and Géoui, Thibault and Evans, David
ACS Symposium Series, ISSN 0097-6156, 2014, Volume 1164, pp. 127 - 148
Conference Proceeding
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19. Full Text Cover Picture: The Acid/Base Profile of a Large Food Chemical Database (Mol. Inf. 6/2019)
by Santibáñez‐Morán, Marisa G and Rico‐Hidalgo, Mariel P and Manallack, David T and Medina‐Franco, José L
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
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20. OpenGeoSys Tutorial
: Computational Hydrology II: Groundwater Quality Modeling
by Sachse, Agnes and Nixdorf, Erik and Jang, Eunseon and Rink, Karsten and Fischer, Thomas and Xi, Beidou and Beyer, Christof and Bauer, Sebastian and Walther, Marc and Sun, Yuanyuan and Song, Yonghui and SpringerLink (Online service)
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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