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SPIRES-BOOKS: FIND KEYWORD CHEMOINFORMATICS *END*INIT* use /tmp/qspiwww.webspi1/17696.10 QRY 131.225.70.96 . find keyword chemoinformatics ( in books using www Cover
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Call number:SPRINGER-2004-9781402029493:ONLINE Show nearby items on shelf
Title:The Design of a Practical Enterprise Safety Management System
Author(s): Hossam A Gabbar
Date:2004
Size:1 online resource (231 p.)
Note:10.1007/978-1-4020-2949-3
Contents:Overview -- Background -- Theoretical & Methodological Framework -- Plant Enterprise Engineering Environment (PEEE) -- Plant Enterprise Engineering Environment (PEEE) -- Plant Modeling Environment (Cape-Mode) -- Computer-Aided Plant
Enterprise Safety Management System (CAPESAFE) -- Analysis Of Cape-Safe -- Cape-Safe Design -- Utilization -- Mechanism -- Case Studies -- Wrapping Up -- Discussion -- Conclusion -- Recommendations And Future Research
ISBN:9781402029493
Series:eBooks
Series:SpringerLink (Online service)
Series:Springer eBooks
Keywords: Physics , Chemoinformatics , Chemistry , Computer-aided engineering , Complexity, Computational , Quality control , Reliability , Industrial safety , Physics , Physics, general , Computer Applications in Chemistry , Safety in Chemistry, Dangerous Goods , Computer-Aided Engineering (CAD, CAE) and Design , Complexity , Quality Control, Reliability, Safety and Risk
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Call number:SPRINGER-2003-9783642593543:ONLINE Show nearby items on shelf
Title:High Performance Computing in Science and Engineering ’02 Transactions of the High Performance Computing Center Stuttgart (HLRS) 2002
Author(s):
Date:2003
Size:1 online resource (177 p.)
Note:10.1007/978-3-642-59354-3
Contents:Physics -- Computation of Strain Distributions in Quantum Dot Nanostructures by Means of Atomistic Simulations -- Parameter Dependence of Convection Driven Spherical Dynamos -- Inertial Instabilities in Precession Driven Flow --
Replication of Dissipative Solitons by Many-Particle Interaction -- The Structure of Magnetic Herbig—Haro Jets -- Temporal Propagators and Quasiparticles in Hot QCD -- Regional Climate Simulation for Central Europe (RECLICH) --
Varation of Non-Dimensional Numbers and a Thermal Evolution Model of the Earth’s Mantle -- Solid State Physics -- The Importance of Intermediate Range Order in Silicates: Molecular Dynamics Simulations Studies -- Selfconsistent
Auxilliary Particle Theory for Strongly Correlated Fermion Systems -- Excitonic and Local-Field Effects in Optical Spectra from Real-Space Time-Domain Calculations -- Frozen Phonon Calculations in the Three-Band Hubbard Model for
High-Temperature Superconductors -- Exact Diagonalization Study of Spin, Orbital and Lattice Correlations in CMR Manganites -- Phase Transitions, Structures and Quantum Effects in Nanosystems -- Thermodynamics and Dynamics of
Correlated Electron Systems -- Self-Trapping of the Si(111)-(2×1)Surface Exciton -- Chemistry -- Structural Trends and Transitions in Water Clusters -- Improved Implementation and Application of the Individually Selecting Configuration
Interaction Method -- Accurate ab initio Calculations for Vanadium Oxide Clusters -- The Iron(III) Catalysed Michael Reaction -- Computational Fluid Dynamics (CFD) -- 3-D-Boundary-Layer Transition Induced by Superposed Steady and
Traveling Crossflow Vortices -- Larger-Eddy-Simulations of Turbulent Wall Bounded Flow with and without Adverse Pressure Gradient -- Investigation of a Turbulent Separating Boundary Layer by Direct Numerical Simulation -- Predictions
of the 3D Unstedy Heat Transfer at Moving Droplets -- Implicit LU Time Integration Using Domain Decomposition and Overlapping Grids -- Efficient Divergence Cleaning in Three-Dimensional MHD Simulations -- LES of Flow in a Low Pressure
Turbine with Incoming Wakes -- Parallel Two-Phase Flow Simulations in Porous Media -- Three-Dimensional Simulation of Two-Phase Flow in Pipes -- Three-Dimensional Numerical Simulation of Flow and Heat Transport in High-Temperature
Nuclear Reactors -- Numerical Investigation of the Shuttle-Like Configuration PHOENIX -- Aeroelastic Analysis of Helicopter Rotor Blades Using HPC -- Numerical High Lift Research — NHLRes Annual Review 2001 -- Reactive Flows -- Massive
Parallel DNS of Flame Kernel Evolution in Spark-Ignited Turbulent Mixtures -- Application of the Lattice Boltzmann CFD Method on HPC Systems to Analyse the Flow in Fixed-Bed Reactors -- A Vectorised Lagrangian Particle Model for the
Nemurical Simulation of Coal-Fired Furnances -- FE-Simulation of Subsequently Piled Foundations -- Computer Science -- ParWave: Granularity in Parallel Wavelet Packet Video Coding -- Benchmarking Collective Operations with SKaMPI --
The Glass Transition in Proteins
ISBN:9783642593543
Series:eBooks
Series:SpringerLink (Online service)
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Keywords: Mathematics , Chemoinformatics , Computer mathematics , Physics , Complexity, Computational , Mathematics , Computational Mathematics and Numerical Analysis , Computer Applications in Chemistry , Mathematical Methods in Physics , Numerical and Computational Physics , Complexity
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Call number:SPRINGER-2003-9783642558764:ONLINE Show nearby items on shelf
Title:High Performance Computing in Science and Engineering ’03 Transactions of the High Performance Computing Center Stuttgart (HLRS) 2003
Author(s):
Date:2003
Size:1 online resource (478 p.)
Note:10.1007/978-3-642-55876-4
Contents:Earth Sciences -- High-Resolution Studies of Transport Processes in the Atmospheric Boundary Layer Using the Synergy of Large Eddy Simulation and Measurements of Advanced Lidar Systems -- High Resolution Climate Change Simulation for
Central Europe -- Water on Mars -- Viscosity Stratification and a 3-D Compressible Spherical Shell Model of Mantle Evolution -- Physics -- Collisional Dynamics of Black Holes, Star Clusters and Galactic Nuclei -- Formation and
Propagation of Jets Around Compact Objects -- Large Scale Simulations of Jets in Dense and Magnetised Environments -- Crack Propagation in Icosahedral Model Quasicrystals -- Structure and Spectrum of Poly-Porphyrin -- How Do Droplets
Depend on the System Size? Droplet Condensation and Nucleation in Small Simulation Cells -- Solid State Physics -- Numerical Studies of Collective Effects in Nano-Systems -- Gas-Phase Epitaxy Grown InP(001) Surfaces From Real-Space
Finite-Difference Calculations -- Amorphous Silica at Surfaces and Interfaces: Simulation Studies -- Quantum Monte-Carlo Simulations of Correlated Bosonic and Fermionic Systems -- Ab initio Simulation of Clusters: Modeling the
Deposition Dynamics and the Catalytic Properties of PdN on MgO Surface F-Centers -- Reactive Flows -- DNS of Turbulent Premixed CO/H2/Air Flames -- Transition from Stationary to Rotating Bound States of Dissipative Solitons --
Computational Fluid Dynamics -- Investigation of the Flow Randomization Process in a Transitional Boundary Layer -- Numerical Simulation of 3D Unsteady Heat Transfer at Strongly Deformed Droplets at High Reynolds Numbers -- 3D
Simulations of Supersonic Chemically Reacting Flows -- Numerical Investigation of Semi-Turbulent Pipe Flow -- Numerical Simulation of Forced Breakup of a Liquid Jet -- The Effect of Impinging Wakes on the Boundary Layer of a
Thin-Shaped Turbine Blade -- Numerical High Lift Research II -- Prediction of the Model Deformation of a High Speed Transport Aircraft Type Wing by Direct Aeroelastic Simulation -- Rayleigh-Bénard Convection at Large Aspect Ratios --
Chemistry -- Quantum Chemical Calculations of Transition Metal Complexes -- Quantum Mechanical Studies of Boron Clustering in Silicon -- Protonation States of Methionine Aminopeptidase Studied by QM/MM Car-Parrinello Molecular Dynamics
Simulations -- Molecular Transport Through Single Molecules -- Computer Science -- Towards a Holistic Understanding of the Human Genome by Determination and Integration of Its Sequential and Three-Dimensional Organization -- Efficient
and Object-Oriented Libraries for Particle Simulations -- SKaMPI — Including More Complex Communication Patterns -- Performance Analysis Using the PARbench Benchmark System
ISBN:9783642558764
Series:eBooks
Series:SpringerLink (Online service)
Series:Springer eBooks
Keywords: Mathematics , Chemoinformatics , Computer science , Computer mathematics , Physics , Computational intelligence , Fluid mechanics , Mathematics , Computational Mathematics and Numerical Analysis , Numerical and Computational Physics , Computer Applications in Chemistry , Discrete Mathematics in Computer Science , Computational Intelligence , Engineering Fluid Dynamics
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Call number:SPRINGER-2003-9783642555268:ONLINE Show nearby items on shelf
Title:High Performance Computing in Science and Engineering, Munich 2002 Transactions of the First Joint HLRB and KONWIHR Status and Result Workshop, October 10–11, 2002, Technical University of Munich, Germany
Author(s):
Date:2003
Size:1 online resource (505 p.)
Note:10.1007/978-3-642-55526-8
Contents:I High Performance Systems -- TeraFlops Computing with the Hitachi SR8000-F1: From Vision to Reality -- II Computational Fluid Dynamics -- Numerical Prediction of Deformations and Oscillations of Wind-Exposed Structures -- Large-Eddy
and Detached-Eddy Simulation of the Flow Around High-Lift Configurations -- Direct Simulation with the Lattice Boltzmann Code BEST of Developed Turbulence in Channel Flows -- DNS of Homogeneous Shear Flow and Data Analysis for the
Development of a Four-Equation Turbulence Model -- Large-Eddy Simulations of High Reynolds Number Flow Around a Circular Cylinder -- Numerical Simulation of Passively Controlled Turbulent Flows over Sharp—Edged and Smoothly Contoured
Backward—Facing Steps -- Parallel Single- and Multiphase CFD-Applications Using Lattice Boltzmann Methods -- Models of Type Ia Supernova Explosions -- Direct Numerical Simulation of Boundary Layer Separation along a Curved Wall with
Oscillating Oncoming Flow -- III Biosciences -- QM/MM Study of Rhodopsin -- Simulation of Neuronal Map Formation in the Primary Visual Cortex -- IV Chemistry -- A User-Oriented Set of Quantum Chemical Benchmarks -- Structure,
Energetics, and Spectroscopy of Models for Enzyme Cofactors -- Ruthenium Dioxide, a Versatile Oxidation Catalyst: First Principles Analysis -- Theoretical Studies of Structures of Vanadate Complexes in Aqueous Solution -- V Solid-State
Physics -- Large Scale Car-Parrinello Simulation of Fully Hydrated DNA -- Metal-Insulator Transitions and Realistic Modelling of Correlated Electron Systems -- Monte Carlo Studies of Three-Dimensional Bond-Diluted Ferromagnets --
Microwave Ionisation of Non-Hydrogenic Alkali Rydberg States -- Density-Functional Calculation and Inelastic Neutron Scattering of Structural and Dynamical Properties in Fluoride Crystals -- Optical Response of Semiconductor Surfaces
and Molecules Calculated from First Principles -- Phase Fluctuations and the Role of Electron Phonon Coupling in High-TcSuperconductors -- The Cluster-Perturbation-Theory and its Application to Strongly-Correlated Materials --
Object-Oriented C++ Class Library for Many Body Physics on Finite Lattices and a First Application to High-Temperature Superconductivity -- From Fermi Liquid to Non-Fermi Liquid Physics — Influence of Non-Local Fluctuations in
Low-Dimensional Fermion Systems -- One-Dimensional Electron-Phonon Systems: Mott- Versus Peierls-Insulators -- VI Geophysics -- 3-D Seismic Wave Propagation on a Global and Regional Scale: Earthquakes, Fault Zones, Volcanoes -- VII
Fundamental Physics -- Simulation of QCD with Dynamical Quarks -- Quantum Chromodynamics with Chiral Quarks -- Three-Nucleon Force in the4He Scattering System -- Simulations of the Local Universe -- The Free Electron Maser in Pulsar
Magnetospheres -- VIII Computer Science -- Pseudo-Vectorization and RISC Optimization Techniques for the Hitachi SR8000 Architecture -- Automatic Performance Analysis on Hitachi SR8000 -- Adapting PAxML to the Hitachi SR8000-F1
Supercomputer -- Load Balancing for Spatial-Grid-Based Parallel Numeric Simulations on Clusters of SMPs — A Case Study from an Industrial CFD Simulation -- Scientific Progress in the Par-EXPDE-Project -- gridlib — A Parallel,
Object-Oriented Framework for Hierarchical-Hybrid Grid Structures in Technical Simulation and Scientific Visualization
ISBN:9783642555268
Series:eBooks
Series:SpringerLink (Online service)
Series:Springer eBooks
Keywords: Mathematics , Chemoinformatics , Numerical analysis , Computer mathematics , Physics , Complexity, Computational , Mathematics , Computational Mathematics and Numerical Analysis , Mathematical Methods in Physics , Computer Applications in Chemistry , Numeric Computing , Complexity , Numerical and Computational Physics
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Call number:SPRINGER-2000-9789401143295:ONLINE Show nearby items on shelf
Title:Combinatorial Catalysis and High Throughput Catalyst Design and Testing
Author(s):
Date:2000
Size:1 online resource (512 p.)
Note:10.1007/978-94-011-4329-5
Contents:Section 1 — Lectures -- Computer Modelling of Catalysts and Catalysis -- Quality Principles for Catalyst Testing During Process Development -- In Situ Investigations of Catalysts and Catalytic Reaction Mechanisms — Part 1. General
Introduction and Applications of In Situ MAS NMR Spectroscopy -- In Situ Investigations of Catalysts and Catalytic Reaction Mechanisms — Part 2. In situ laser Raman, FTIR spectroscopies, environmental HREM techniques -- Catalyst
Deactivation -- Modelling Complex Kinetic Systems — Part 1. Steady-State and Transient-State -- Modelling Complex Kinetic Systems — Part 2. Hydrocarbon Transformation over Zeolites -- Catalytic Reaction and Reactor Engineering --
Catalytic Reactor Engineering — Novel Concepts in Production and in Catalyst Testing -- Design of catalysts and Catalyst libraries. Computational Techniques in High Throughput Experimentation for Catalysis -- Scale-Up of Catalytic
Processes -- Laboratory Reactors for Catalytic Gas-Solid Reactions -- Section 2 — Communications -- Ionic Liquids — The Combinatorial Challenge -- An Evolutionary Approach in Combinatorial Catalysis for Selection and Optimisation of
Catalysts -- Design and Testing Catalysts Prepared by Self-Propagating High-Temperature Synthesis -- Mechanistic Study of Propylbenzenes Transformations Over Zeolite Catalysts -- Potential of Gas Sensor System for High Throughput
Screening of Combinatorial Catalysts -- MO and MM Study of Homogeneous Propylene Polymerization with a Zirconocene Catalyst -- Critical Influence of the Amorphous Silica-to-Cristobalite Phase Transition on the Performance of
Mn/Na2WO4/SiO2 Catalysts for the Oxidative Coupling of Methane -- FTIR Imaging for Chemically Sensitive, High Throughput Analysis of Combinatorial Libraries -- Hydrocracking on Bifunctional Zeolites: an Integrated Approach -- Aging and
Coke Depositing on Nanometer ZSM-5 Zeolite -- Transformation of Propane Over HZSM-5 Catalyst -- Section 3 — Workshop -- A Catalyst is a Resilient Self-Assembly in Space and Time -- Combinatorial Catalysis and High Throughput Catalyst
Testing: Conclusions of the Workshop on “High Throughput Catalytic Testing: Its Challenges” -- Combinatorial Catalysis and High Throughput Catalyst Testing: Conclusions of the Nato Advanced Study Institute -- Participants -- Author
Index
ISBN:9789401143295
Series:eBooks
Series:SpringerLink (Online service)
Series:Springer eBooks
Series:NATO Science Series, Series C: Mathematical and Physical Sciences: 560
Keywords: Chemistry , Chemoinformatics , Physical chemistry , Chemical engineering , Chemistry , Physical Chemistry , Industrial Chemistry/Chemical Engineering , Computer Applications in Chemistry
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Call number:SPRINGER-2000-9783642596865:ONLINE Show nearby items on shelf
Title:High Performance Computing in Science and Engineering ’99 Transactions of the High Performance Computing Center Stuttgart (HLRS) 1999
Author(s):
Date:2000
Size:1 online resource (105 p.)
Note:10.1007/978-3-642-59686-5
Contents:Physics -- Finite difference modelling of elastic wave propagation in the Earth’s uppermost mantle -- Direct Simulation of Seismic Wave Propagation -- Summary of Project 11172 -- Development and Astrophysical Applications of a
Parallel Smoothed Particle Hydrodynamics Code with MPI -- Collisional dynamics around black hole binaries in galactic centres -- IMD — A Massively Parallel Molecular Dynamics Package for Classical Simulations in Condensed Matter
Physics -- Symmetrie diblock copolymers confined into thin films: A Monte Carlo investigation on the CRAY T3E -- Molecular Dynamics of Covalent Crystals -- Simulation of random copolymers at selective interfaces and of cross-linked
polymer blends -- Towards the Limits of present-day Supercomputers: Exact Diagonalization of Strongly Correlated Electron-Phonon Systems -- The Metal-Insulator Transition in the Hubbard Model -- Vibronic studies of adsorbate-covered
semiconductor surfaces with the help of HPC -- Computational Methods in Chemistry and Molecular Biology -- The multi-reference configuration interaction method on massively parallel architectures -- Quantum Chemical Studies on
Heterocyclic Rearrangements in Benzofuroxans: Reaction Paths, Vibrational Spectra, and Rate Constants -- High Level Quantum-Chemical Computations on the Cyclizations of Enyne Allenes -- MD Simulation of a Phospholipid Bilayer --
Three-Dimensional Organization of Chromosome Territories and the Human Cell Nucleus -- Computational Fluid Dynamics (CFD) -- Parallel Computation of Interface Dynamics in Incompressible Two-Phase Flows -- Numerical Simulation of Fluid
Flow and Heat Transfer in an Industrial Czochralski Melt Using a Parallel-Vector Supercomputer -- Numerical flow simulation in cylindrical geometries -- DNS of Laminar-Turbulent Transition in Separation Bubbles -- Numerical Simulation
of Supersonic Hydrogen-Air Combustion -- Computation of Turbulent Flows with Separation by Coherent Structure Capturing -- Large Eddy Simulation of the Flow around a Circular Cylinder -- Direct Numerical Simulations of an Adverse
Pressure Gradient Turbulent Boundary Layer on High Performance Computers -- Aeroelastic Analysis of a Helicopter Rotor in Forward Flight -- Flow with chemical reaction -- Investigation of Chemistry-Turbulence Interactions Using DNS on
the Cray T3E -- Multigrid Convergence Acceleration for Non-Reactive and Reactive Flows -- Quasi-Particles in a Three-Dimensional Three-Component Reaction-Diffusion System -- Upwind Relaxation Algorithm for Re-entry Nonequilibrium Flows
-- 3D Simulation of instationary turbulent flow and combustion in internal combustion engines -- Numerical prediction of load changes in a coal-fired utility boiler -- Structural Mechanics and Electrical Engineering -- Design and
Application of Object Oriented Parallel Data Structures in Particle and Continuous Systems -- Computation of Electromagnetic Fields by the Method of Moments on the CRAY T3E: Iterative Solution Techniques and Large Scale Applications --
Numerical Treatment of Time Varying Magnetic Fields in Power Transformers by Using the Boundary Element Method (BEM) -- Direct and Inverse Electromagnetic Scattering -- Computer Science -- Fine-Grained Multithreading on the Cray T3E --
ParGrad System: Dynamical Adaptation of the Parallelism Degree of Programs on Cray T3E -- Comparative Measurements of the Solution of PDE’s on the PARAGON and the SB-PRAM -- KaHPF: Compiler generated Data Prefetching for HPF -- A
Parallel Object Oriented Framework for Particle Methods -- Parallel solution of Partial Differential Equations with Adaptive Multigrid Methods on Unstructured Grids -- Coupling and Parallelization of Grid-based Numerical Simulation
Software
ISBN:9783642596865
Series:eBooks
Series:SpringerLink (Online service)
Series:Springer eBooks
Keywords: Mathematics , Chemoinformatics , Computer simulation , Computer mathematics , Physics , Complexity, Computational , Mathematics , Computational Mathematics and Numerical Analysis , Computer Applications in Chemistry , Mathematical Methods in Physics , Numerical and Computational Physics , Complexity , Simulation and Modeling
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Call number:SPRINGER-1999-9783642586002:ONLINE Show nearby items on shelf
Title:High Performance Computing in Science and Engineering ’98 Transactions of the High Performance Computing Center Stuttgart (HLRS) 1998
Author(s):
Date:1999
Size:1 online resource (455 p.)
Note:10.1007/978-3-642-58600-2
Contents:Physics -- Universal Fluctuations of Dirac Spectra -- Computations of Convection Driven Spherical Dynamos -- Dynamical Behaviour of Persistent Spins in the Triangular Potts Model A Large-Scale Monte Carlo Study -- Dynamical
Localization in the Paul Trap — the Influence of the Internal Strucutre of the Atom -- Interacting Particle-Liquid Systems -- Finite Difference Modeling of Earthquakes -- Parallel Seismic Data Processing -- Parallel computing on
Near-field Scanning Optical Microscopy (NSOM) -- Solid State Physics -- Quantum Monte Carlo Simulations of one Hole in the t-J Model -- SU (2)-spin Invariant Auxiliary Field Quantum Monte-Carlo Algorithm for Hubbard Models --
Temperature Dependent Band Structure of the Kondo insulator -- Numerical study of spin-charge separation in one dimension -- The interplay between d-wave superconductivity and antiferromagnetic fluctuations: a quantum Monte Carlo study
-- Towards a Time-Dependent Density-Functional Description of Multiple Multiphoton-Ionization of Helium in Strong Laser Fields -- Chemistry and High-Performance Computing -- Hydrogen Molecule in a Magnetic Field: The Global Ground
State of the Parallel Configuration -- Interfaces in immiscible polymer blends: A Monte Carlo simulation approach on the CRAY T3E -- Computer Simulations of the Dynamics of Amorphous Silica -- Computational Fluid Dynamics -- Direct
Numerical Simulations of Turbulent Boundary Layers on High Performance Computers -- DNS of Point-Source Induced Transition in an Airfoil Boundary-Layer Flow -- CFD-Applications on NEC SX-4 -- High Performance Computing of Turbulent
Flow in Complex Pipe Geometries -- Parallelization of the CFD Code KAPPA for Distributed Memory Computers -- Numerical simulation of the fluid flow and the separation behaviour in a disc stack centrifuge -- Unsteady Flow Simulation in
an Axial Flow Turbine Using a Parallel Implicit Navier-Stokes Method -- Navier-Stokes-Calculations of the Flow around a Helicopter Fuselage -- Parallel multilevel algorithms for solving the incompressible Navier-Stokes equations -- A
Parallel Software-Platform for Solving Problems of Partial Differential Equations Using Unstructured Grids and Adaptive Multigrid Methods -- Reacting Flows -- Detailed Simulations of Turbulent Flames Using Parallel Supercomputers --
Towards a reliable and efficient furnace simulation tool for coal fired utility boilers -- Engineering and Computer-Science -- Parallel Computation of Electromagnetic Fields Based on Integral Equations -- Numerical Simulation of
Mechanical Behaviour of Dynamically Stressed Fencing Mask -- Parallel SPH on CRAY T3E and NEC SX-4 Using DTS -- PISA — Parallel Image Segmentation Algorithms -- Interactive Parallel Visualization of Large Scale Computer Simulations in
Physics -- Construction of Large Permutation Representations for Matrix Groups
ISBN:9783642586002
Series:eBooks
Series:SpringerLink (Online service)
Series:Springer eBooks
Keywords: Mathematics , Chemoinformatics , Computer mathematics , Physics , Complexity, Computational , Mathematics , Computational Mathematics and Numerical Analysis , Computer Applications in Chemistry , Mathematical Methods in Physics , Numerical and Computational Physics , Complexity
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Call number:SPRINGER-1994-9789401110587:ONLINE Show nearby items on shelf
Title:Computational Approaches in Supramolecular Chemistry
Author(s):
Date:1994
Size:1 online resource (531 p.)
Note:10.1007/978-94-011-1058-7
Contents:1 Water structure from computational chemistry -- 2 Ionic hydrogen bond assemblies in clusters: resources and opportunities for modeling -- 3 Non-covalent interactions in organic crystals, and the calibration of empirical force fields
-- 4 Hydrogen-bond descriptors for solute molecules -- 5 Molecular recognition of dinucleotides and amino acids by artificial receptors containing a bicyclic guanidinium subunit -- 6 Intra- and intermolecular hydrogen bonding control
of supramolecular structure -- 7 New supramolecular architecture based on hydrogen bonding. -- 8 Studies toward computer liquid phase simulations of the solvent-dependency of apolar association strength: conformational analysis of a
cyclophane-pyrene complex by pseudo Monte Carlo and Molecular Dynamics methods -- 9 Rational approaches towards protease inhibition: predicting the binding of thrombin inhibitors -- 10 Receptor-ligand interactions in pharmacology and
drug design -- 11 Modeling interactions with benzene: aryl-aryl, cation-?, and chaotrope-? -- 12 The nature of molecular recognition: examples from host/guest chemistry -- 13 Computational aspects in supramolecular chemistry: chiral
discrimination in chromatography -- 14 Determination of conformationally dependent point charges for potential of mean force simulations -- 15 Structural and dynamic features of molecular clips derived from diphenylglycoluril -- 16
Solvation and complexation: from cation complexation to excited-state stabilisation -- 17 Metallocycles and -clefts -- 18 Experimental approaches to interaction energies and structures in supramolecular complexes -- 19 Complexation of
ions and neutral molecules by functionalized calixarenes -- 20 Experimental and computational studies of cation-? interactions in natural and synthetic receptors. Benzene as a pseudoanion -- 21 Architecture of new concave host
molecules -- 22 MD Simulations on synthetic ionophores and their cation complexes: Comparison of aqueous/non-aqueous solvents -- 23 The role of energy calculations in the design, synthesis and study of biologically active Iron(III
carriers -- 24 A simple approach to modelling supramolecular complexes and mechanically-interlocked molecules -- 25 Molecular motions in catenands and catenates studied by 13C NMR relaxation times -- 26 Simulation of self-assembled
monolayers: Microscopic structure of amino alkylthiols -- 27 Langmuir films of amphiphilic alcohols and surfaces of polar crystals as templates for ice nucleation -- 28 Molecular dynamics study of a sequence specific protein-DNA
interaction -- 29 Molecular dynamics simulation of a DNA binding protein free and in complex with DNA -- 30 Supramolecular interactions and atomic dynamics in proteins and peptide crystals. Jumps, lattice waves, and liquide-like
diffusion -- 31 Molecular recognition: an example from ligand binding to proteins -- 32 HIV-1 proteinase inhibitor binding. The effect of active site conformational restraints on calculated free energies of ligand binding -- 33 Free
energy and binding selectivity -- 34 Structure and dynamics of the sidechains of the gramicidin channel in a DMPC bilayer
ISBN:9789401110587
Series:eBooks
Series:SpringerLink (Online service)
Series:Springer eBooks
Series:NATO ASI Series, Series C: Mathematical and Physical Sciences: 426
Keywords: Chemistry , Chemoinformatics , Physical chemistry , Chemistry, Physical and theoretical , Computer graphics , Chemistry , Computer Applications in Chemistry , Theoretical and Computational Chemistry , Physical Chemistry , Computer Graphics
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Call number:SPRINGER-1993-9789401119740:ONLINE Show nearby items on shelf
Title:Recent Experimental and Computational Advances in Molecular Spectroscopy
Author(s):
Date:1993
Size:1 online resource (454 p.)
Note:10.1007/978-94-011-1974-0
Contents:Content -- Protonation of simple unsaturated organic compounds in their electronic ground and low lying excited states -- Application of the CI-singles method in predicting the energy, propertie and reactivity of molecules in their
excited states -- Molecular sructure from rotational and vibrational transitions in electronic spectra -- From qualitative to quantitative analyses of circular dichroism spectra using the convex constraint algorithm -- Potential energy
surfaces and vibrational anharmonicity -- Development of an ab initio based database of vibrational force fields for organic molecules -- Computer-aided methods for the resolution enhancement of spectral data with special emphasis on
infrared spectra -- Raman spectroscopy: a survey on selected topics -- ?,ß-unsaturated carboxylic esters and their hydrogen bond complexes with substituted phenols: vibrational spectra-structure correlations -- Solvent effect on
vibrational frequencies of substituted acetaldehydes -- Experimental and ab initio quantum mechanical studies of the vibrational spectra of isolated pyrimidine bases -- Pressure-tuning vibrational spectroscopy: applications from basic
molecular spectroscopy to human cancer research -- Vibrational spectroscopy of polyconjugated materials with electrical and non linear optical properties -- Surface molecular spectroscopy -- Neutron molecular spectroscopy -- Recent
advances in gas electron diffraction and structural studies by join quantum mechanical and experimental procedures -- Principles of multidimensional high-resolution NMR -- NMR structural techniques in biochemical and bioinorganic
systems: paramagnetic shift and relaxation probes -- The physics of an atom in a molecule -- Frontier orbital theory and chemical reactivity: the utility of spectroscopy and molecular orbital calculations -- Semiempirical molecular
orbital theory: facts, myths and legends -- The consistent force field: development of potential energy functions for conformational analysis -- Experimental and computational projects on molecular spectroscopy -- Short contributions:
titles and authors -- Author index
ISBN:9789401119740
Series:eBooks
Series:SpringerLink (Online service)
Series:Springer eBooks
Series:NATO ASI Series, Series C: Mathematical and Physical Sciences: 406
Keywords: Chemistry , Chemoinformatics , Physical chemistry , Chemistry, Physical and theoretical , Atoms , Physics , Chemistry , Physical Chemistry , Theoretical and Computational Chemistry , Atomic, Molecular, Optical and Plasma Physics , Computer Applications in Chemistry
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Call number:SPRINGER-1993-9789401116794:ONLINE Show nearby items on shelf
Title:Computer Simulation in Chemical Physics
Author(s):
Date:1993
Size:1 online resource (519 p.)
Note:10.1007/978-94-011-1679-4
Contents:1 The Monte Carlo Method -- 1.1 The Metropolis algorithm -- 1.2 Other ensembles -- 1.3 A non-symmetrical underlying matrix -- 1.4 Molecular systems -- 1.5 Polymers -- 1.6 Conclusions -- 2 The Molecular Dynamics Method -- 2.1
Introduction -- 2.2 Constraint dynamics -- 2.3 Long-range forces -- 2.4 Conclusions -- 3 Back to basics -- 3.1 Introduction -- 3.2 Average values, fluctuations and errors -- 3.3 Ensembles and distributions -- 3.4 Distribution functions
-- 3.5 Finite-size scaling and phase transitions -- 3.6 Transport coefficients -- 3.7 Conclusions -- 4 Advanced Monte Carlo Techniques -- 4.1 Introduction -- 4.2 Other ensembles -- 4.3 Virtual moves -- 4.4 Beyond single-particle moves
-- 4.5 Thermodynamic integration -- 4.6 The grand canonical miracle -- 5 Thermodynamic Constraints -- 5.1 Introduction -- 5.2 Andersen’s demon -- 5.3 Time and ensemble averages -- 5.4 Nosé-Hoover thermostat -- 5.5 Molecular systems --
5.6 Numerical considerations -- 6 Computer Simulations in the Gibbs Ensemble -- 6.1 Introduction -- 6.2 Theoretical aspects -- 6.3 Computational aspects -- 6.4 Finite-size effects -- 6.5 Analyzing the results -- 6.6 Applications -- 7
Effective Pair Potentials and Beyond -- 7.1 Introduction -- 7.2 Where potentials come from -- 7.3 Simple atomic and ionic systems -- 7.4 Molecular liquids and solids -- 7.5 Introducing electronic polarization -- 7.6 Bonded interactions
-- 7.7 Conclusion -- 8 First-Principles Molecular Dynamics -- 8.1 Introduction -- 8.2 First-principles interatomic potential -- 8.3 Molecular dynamics based on density functional theory -- 8.4 Practical implementation of a DF-MD scheme
-- 8.5 Selected applications of first-principles molecular dynamics -- 9 Computer Simulation Methods for Nonadiabatic Dynamics in Condensed Systems -- 9.1 Introduction -- 9.2 Formal background and basic principles -- 9.3
Surface-hopping trajectory methods -- 9.4 Self-consistent energy-conserving nonadiabatic dynamics -- 9.5 Test problems and applications -- 9.6 Conclusions -- 10 Long Length-Scale Aspects of Self Organization Phenomena -- 10.1
Introduction: an apologia -- 10.2 Universality and near universality -- 10.3 The nearest-neighbour Ising model as a computational model of simple fluids -- 10.4 Wheeler-Widom-type models as lattice fluids -- 10.5 Some tricks of the
trade Ising-like models -- 10.6 Analysis of Monte-Carlo data: finite-size scaling in Monte-Carlo simulations -- 10.7 Equilibrium simulation of Ising lattice model of microemulsion and the systematic construction of the phase diagram of
microemulsion -- 10.8 Conclusions -- 11 Computer Simulation of Polymers -- 11.1 Introduction -- 11.2 Polymer simulations: general considerations -- 11.3 Algorithms for static properties -- 11.4 Simulations of polymer dynamics -- 11.5
Reptation -- 11.6 Extensions: glasses and networks -- 11.7 Further reading -- 11.8 Conclusions -- 12 Computer Simulations of Surfactants -- 12.1 Introduction -- 12.2 Surfactant monolayers -- 12.3 Micelles -- 12.4 Concluding remarks --
13 Parallel Computing and Molecular Dynamics Simulations -- 13.1 Introduction -- 13.2 Computer architectures -- 13.3 Parallel programming concepts -- 13.4 Parallel molecular dynamics -- 13.5 Nucleation simulations -- 13.6 Conclusion --
14 Scientific Visualization, A User View -- 14.1 Introduction -- 14.2 Discussion -- List of Participants -- List of Posters
ISBN:9789401116794
Series:eBooks
Series:SpringerLink (Online service)
Series:Springer eBooks
Series:NATO ASI Series, Series C: Mathematical and Physical Sciences: 397
Keywords: Physics , Chemoinformatics , Statistical physics , Dynamical systems , Materials science , Physics , Physics, general , Theoretical, Mathematical and Computational Physics , Statistical Physics, Dynamical Systems and Complexity , Characterization and Evaluation of Materials , Computer Applications in Chemistry
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Call number:SPRINGER-1993-9789401116282:ONLINE Show nearby items on shelf
Title:Molecular Electrochemistry of Inorganic, Bioinorganic and Organometallic Compounds
Author(s):
Date:1993
Size:1 online resource (667 p.)
Note:10.1007/978-94-011-1628-2
ISBN:9789401116282
Series:eBooks
Series:SpringerLink (Online service)
Series:Springer eBooks
Series:NATO ASI Series, Series C: Mathematical and Physical Sciences: 385
Keywords: Chemistry , Analytical chemistry , Chemoinformatics , Physical chemistry , Chemical engineering , Catalysis , Chemistry , Catalysis , Industrial Chemistry/Chemical Engineering , Computer Applications in Chemistry , Analytical Chemistry , Physical Chemistry
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Call number:SPRINGER-1992-9789401125383:ONLINE Show nearby items on shelf
Title:Molecular Aspects of Biotechnology: Computational Models and Theories
Author(s):
Date:1992
Size:1 online resource (332 p.)
Note:10.1007/978-94-011-2538-3
Contents:Table if Contents -- Conformational Energy Calculations on Polypeptides and Proteins -- Computer Modelling of Constrained Peptide Systems -- Peptide Conformational Potential Energy Surfaces and their Relevance to Protein Folding --
Dynamic Shape Analysis of Biomolecules using Topological Shape Codes -- Computer Simulation of Biomolecules: Comparison with Experimental Data -- Molecular Dynamics Computer Modelling and Protein Engineering -- Structural Specificity
in the Engineering of Biological Functions: Insights from the Dynamics of Calmodulin -- Simulations of Proton Transfer and Hydride Transfer Reactions in Proteins -- Reaction Dynamics in Polyatomic Molecular Systems: Some Approaches for
Constructing Potential Energy Surfaces and Incorporating Quantum Effects in Classical Trajectory Simulations -- A strategy for Modelling of Chemical Reactivity using MC-SCF and MM-VB Methods -- Challenges in Computer Modelling Complex
Molecular Systems -- Theoretical Study of the Catalyzed Hydration of CO2 by Carbonic Anhydrase: A Brief Overview -- Ab Initio Studies and Quantum-Classical Molecular Dynamics Simulations for Proton Transfer Processes in Model Systems
and in Enzymes
ISBN:9789401125383
Series:eBooks
Series:SpringerLink (Online service)
Series:Springer eBooks
Series:NATO ASI Series, Series C: Mathematical and Physical Sciences: 368
Keywords: Chemistry , Biotechnology , Chemoinformatics , Biochemistry , Chemistry , Computer Applications in Chemistry , Biotechnology , Biochemistry, general
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Call number:SPRINGER-1992-9783642766374:ONLINE Show nearby items on shelf
Title:Patterns in Protein Sequence and Structure
Author(s):
Date:1992
Size:1 online resource (262 p.)
Note:10.1007/978-3-642-76637-4
Contents:— Patterns, Predictions and Problems -- The Ultimate Rationale -- Protein Structure Prediction -- Motifs and Modelling -- Computational Techniques -- Current Problems in Pattern Matching -- Conclusions -- A Brief Review of Protein
Sequence Pattern Matching -- Pattern Matching Methods in the Prediction of Protein Structure and Function -- Consensus Methods -- Regular Expressions -- Specific Structural Patterns -- Recent Work -- Multiple Sequence Alignment and
Flexible Pattern Matching -- Background to Automatic Protein Sequence Alignment -- Multiple Sequence Alignment -- Flexible Pattern Matching -- Discussion -- SCRUTINEER: a Program to Explore and Evaluate Protein Sequence Patterns in
Databases -- Description of the Program -- New Features of SCRUTINEER -- A Sample Session -- Planned Enhancements -- Pattern Exploration and Evaluation -- Examples of Motif Development -- Current Issues -- Availability of SCRUTINEER --
Patterns and Specificity — Nucleotide Binding Proteins and Helicases -- Conservation Patterns -- Structural Sources of Patterns -- Nucleotide Binding Patterns -- Nucleotide Binding Pattern Specificity -- Helicases -- Conclusions --
Discussion -- The Helix-Turn-Helix Motif and the Cro Repressor -- Comparative Structural Studies -- Sequence Analysis and Motif Matching -- Predicted Motifs -- New Structural Studies -- Discussion -- Assignment of ?-Helices in Multiply
Aligned Protein Sequences — Applications to DNA Binding Motifs -- Usage of Hydrophobic Information in Helical Prediction -- Examples of Helical Prediction in DNA-Binding Domains -- Rules for Detection of Helices in Multiply Aligned
Sequences -- Assignment of ?-Strands -- Automation -- An Expert System for Secondary Structure Prediction -- Four Helix Bundles -- Secondary Structure Prediction -- Discussion -- Patterns in Secondary Structure Packing — a Database for
Prediction -- Topology, Packing and Geometry -- Parameter Selection -- Applications and Continuing Work -- Secondary and Supersecondary Motifs in Protein Structures -- Protein Structure Database Development -- Protein Structure
Hierarchy -- Analysis of ?-Turns -- Supersecondary Structures -- ?-Hairpin Classification -- Modelling ?-Hairpins -- ?-Arches -- Other Supersecondary Structures -- Conclusion -- Discussion -- A Review of Methods for Protein Structure
Comparison -- Methods Based on Comparison of Inter-Residue Distances -- Methods Comparing the Geometry of Fragments Along the Polypeptide Chain -- Methods Which Superpose Protein Structures or Fragments of Structure -- Methods Based On
the Geometry of Secondary Structures -- Methods Incorporating Dynamic Programming Techniques -- Conclusions -- Patterns of Sequence and 3-D Structure Variation in Families of Homologous Proteins: Lessons for Tertiary Templates and
Comparative Modelling -- X-Ray Analyses of Families of Proteins -- Rules Expressed as Environment-Specific Substitution Tables -- Rules for Generating Tertiary Templates -- Rules for Modelling Three-Dimensional Structure -- Discussion
-- Modelling From Remote Sequence Similarity — Enveloped Virus Capsid Structure Modelled on the Non-Enveloped Capsid -- Virus Structure -- 3D Electron Microcopy of Enveloped Capsids -- Comparative Sequence Analysis -- Structural Model
and Experimental Tests -- Conclusions -- Discussion -- Structural Motifs of the Extracellular Matrix Proteins Laminin and Tenascin -- Structural Organization of Laminin and Tenascin -- Sequence Arrangement of Laminin and Tenascin --
Sequence Motifs of Laminin and Tenascin -- Amino-Terminal Domains -- Cysteine-Rich Domains -- Heptad Repeats (?-Helical Coiled-Coils) -- Fibronectin Type III Repeats of Tenascin -- Homology of Sex Hormone Binding Globulin to C-Terminus
of Laminin A-Chain -- Fibrinogen Homology to C-Terminus of Tenascin -- “Molecular Modelling” by Motif Analysis and Electron Microscopy -- A Sequence Motif in the Transmembrane Region of Tyrosine Kinase Growth Factor Receptors -- Neu
Dimerisation -- Sequence Motif -- Conclusion -- Discussion
ISBN:9783642766374
Series:eBooks
Series:SpringerLink (Online service)
Series:Springer eBooks
Series:Springer Series in Biophysics: 7
Keywords: Life sciences , Biotechnology , Chemoinformatics , Health informatics , Biochemistry , Bioinformatics , Computational biology , Biophysics , Biological physics , Life Sciences , Biochemistry, general , Biophysics and Biological Physics , Computer Appl. in Life Sciences , Biotechnology , Computer Applications in Chemistry , Health Informatics
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Call number:SPRINGER-1990-9789400924840:ONLINE Show nearby items on shelf
Title:Computer Modelling of Fluids Polymers and Solids
Author(s):
Date:1990
Size:1 online resource (540 p.)
Note:10.1007/978-94-009-2484-0
Contents:1. An Introduction to Computer Modelling of Condensed Matter -- 2. Towards Realistic Model Intermolecular Potentials -- 3. Molecular Dynamics -- 4. Monte Carlo Simulations -- 5. Non-Equilibrium Statistical Mechanics and Molecular
Dynamics Computations -- 6. The Path-Integral Simulation of Quantum Systems -- 7. The Method of Constraints: Application to a Simple N-Alkane Model -- 8. Molecular Dynamics of Chain Molecules -- 9. Computer Modelling of Oxide Surfaces
and Interfaces -- 10. Hardware Issues in Molecular Dynamics Algorithm Design -- 11. Parallel Computers and the Simulation of Solids and Liquids -- 12. Molecular Simulations of Protein Structure, Dynamics and Thermodynamics -- 13.
Simulation of Plastic Crystals -- 14. Molecular Dynamics Simulations of Aqueous Systems -- 15. Computer Simulation of Inorganic Materials -- 16. Computer Modelling of the Structure and Thermodynamic Properties of Silicate Minerals --
Appendix: Computer Simulation Exercises
ISBN:9789400924840
Series:eBooks
Series:SpringerLink (Online service)
Series:Springer eBooks
Series:NATO ASI Series, Series C: Mathematical and Physical Sciences: 293
Keywords: Physics , Chemoinformatics , Physical chemistry , Physics , Theoretical, Mathematical and Computational Physics , Computer Applications in Chemistry , Physical Chemistry
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