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151010s1900 dcu o 000 0 eng d |
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|a 9780309560641
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|a 0309560640
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|a DEBBG
|b BV044107787
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|a (OCoLC)923268370
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|a QD455.3.M3
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|a 540.151
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|a UAMI
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|a Staff, National Research Council.
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|a Mathematical Challenges from Theoretical/Computational Chemistry.
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|a Washington :
|b National Academies Press,
|c 1900.
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| 300 |
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|a 1 online resource (144 pages)
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| 336 |
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|a text
|b txt
|2 rdacontent
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|a computer
|b c
|2 rdamedia
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|a online resource
|b cr
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|a Print version record.
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|a ""Mathematical Challenges from Theoretical/Computational Chemistry""; ""Copyright""; ""REFERENCES""; ""Contents""; ""Executive Summary""; ""OVERVIEW""; ""CONCLUSIONS AND RECOMMENDATIONS""; ""Reference""; ""1 Introduction ""; ""References""; ""2 The Emergence of Computational Chemistry ""; ""3 Examples of Constructive Cross-Fertilization Between the Mathematical Sciences and Chemistry ""; ""USE OF STATISTICS TO PREDICT THE BIOLOGICAL POTENCY OF MOLECULES LATER MARKETED AS NEW DRUGS AND AGRICULTURAL CHEMICALS""; ""References""; ""NUMERICAL ANALYSIS""; ""References""; ""DISTANCE GEOMETRY""
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|a ""References""""MATHEMATICS AND FULLERENES""; ""References""; ""QUASICRYSTALS""; ""References""; ""CHEMICAL TOPOLOGY""; ""Combinatorics, Graph Theory, and Chemical Isomer Enumeration""; ""Analysis of Molecular Spectra by Using Cayley Trees""; ""Group Theory, Topology, Geometry, and Stereochemistry""; ""Topology of Polymers""; ""Knots, Links (Catenanes), and DNA""; ""References""; ""GRAPH THEORY""; ""Application of Graph Theory to Organizing Chemical Literature""; ""Application of Graph Theory to Representation of Chemical Reactions""; ""References""; ""X-RAY CRYSTALLOGRAPHY""; ""Remark""
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|a ""References""""4 Mathematical Research Opportunities from Theoretical/Computational Chemistry ""; ""INTRODUCTION""; ""References""; ""NUMERICAL METHODS FOR ELECTRONIC STRUCTURE THEORY""; ""THE N-AND V-REPRESENTABILITY PROBLEMS""; ""References""; ""MELDING OF QUANTUM MECHANICS WITH SIMPLER MODELS""; ""References""; ""MOLECULAR DYNAMICS ALGORITHMS""; ""Enhanced Sampling""; ""Numerical Methods for Solving Ordinary Differential Equations""; ""Symplectic Integrators""; ""The Time Step Problem in Molecular Dynamics""; ""Implicit Integration Schemes""; ""Future Prospects""; ""References""
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| 505 |
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|a ""N-AND V-REPRESENTABILITY PROBLEMS IN CLASSICAL STATISTICAL MECHANICS""""References""; ""IMPLICATIONS OF TOPOLOGICAL PHASES""; ""THEORETICAL AND COMPUTATIONAL CHEMISTRY IN SPACES OF NONINTEGER DIMENSION""; ""References""; ""MULTIVARIATE MINIMIZATION IN COMPUTATIONAL CHEMISTRY""; ""Introduction""; ""Problem Classification""; ""The Complexity of Computational Chemistry Problems""; ""Local Optimization Methods""; ""Global Optimization Methods""; ""Perspective""; ""References""; ""LOCATING SADDLEPOINTS""; ""References""; ""SAMPLING OF MINIMA AND SADDLEPOINTS""
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|a ""EFFICIENT GENERATION OF POINTS THAT SATISFY PHYSICAL CONSTRAINTS IN A MANY-PARTICLE SYSTEM""""Prototypical Problem""; ""Variations on the Prototypical Problem""; ""Simplest Strategy""; ""Metropolis Monte Carlo Method""; ""Relationship of These Problems to More General Optimization Problems""; ""MOLECULAR DIVERSITY AND CORNBINATORIAL CHEMISTRY IN DRUG DISCOVERY""; ""Overview of the Drug Discovery Process""; ""Sources of Molecular Diversity""; ""Current Computational Approaches to Compound Selection""; ""Opportunities for Improvements in Computational Approaches to Compound Selection""
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| 504 |
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|a ""References""
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| 590 |
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|a ProQuest Ebook Central
|b Ebook Central Academic Complete
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| 650 |
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|a Chemistry, Physical and theoretical
|x Mathematics.
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| 650 |
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6 |
|a Chimie physique et théorique
|x Mathématiques.
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| 650 |
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|a Chemistry, Physical and theoretical
|x Mathematics
|2 fast
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| 776 |
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|i Print version:
|a Staff, National Research Council.
|t Mathematical Challenges from Theoretical/Computational Chemistry.
|d Washington : National Academies Press, ©1900
|z 9780309050975
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| 856 |
4 |
0 |
|u https://ebookcentral.uam.elogim.com/lib/uam-ebooks/detail.action?docID=3377116
|z Texto completo
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| 938 |
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|a ProQuest Ebook Central
|b EBLB
|n EBL3377116
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| 994 |
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|a 92
|b IZTAP
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