Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Computer, Methods

Before the computer age, the friction factor plot and the convenience plots made from it were the only means that engineers had of solving fluid friction problems in pipes. For an occasional such calculation or a problem outside the normal range of the engineer s experience, they are probably still the best way. However, for routine pipe friction calculations, engineers use computers. To do so, they need equations equivalent to the friction factor plot. [Pg.205]

For laminar flow that is very simple because (as we discussed before) the laminar-flow part of the friction factor plot is simply /= 16/. For turbulent and transition flow, it is more difficult. The common friction factor plot (Fig. 6.10) is based bn the Colebrook equation [5] [Pg.205]

A more convenient approach uses Wood s approximation [8]. He showed that for the range of interest of the friction factor plot, Eq. 6.23 could be replaced with [Pg.205]

He reports that for the range of values on the friction factor plot Eq. 6.24 differs from Eq. 6.23 by less than the uncertainty in the data upon which both equations are based  [Pg.205]

Example 6il0. Repeat Example 6.3, using Eq. 6.24. From that example we know that e/D — 0.0006 and = 2.05 x 10. Then [Pg.205]


Of particular interest has been the study of the polymer configurations at the solid-liquid interface. Beginning with lattice theories, early models of polymer adsorption captured most of the features of adsorption such as the loop, train, and tail structures and the influence of the surface interaction parameter (see Refs. 57, 58, 62 for reviews of older theories). These lattice models have been expanded on in recent years using modem computational methods [63,64] and have allowed the calculation of equilibrium partitioning between a poly-... [Pg.399]

A highly readable account of early efforts to apply the independent-particle approximation to problems of organic chemistry. Although more accurate computational methods have since been developed for treating all of the problems discussed in the text, its discussion of approximate Hartree-Fock (semiempirical) methods and their accuracy is still useful. Moreover, the view supplied about what was understood and what was not understood in physical organic chemistry three decades ago is... [Pg.52]

Progress in experiment, theory, computational methods and computer power has contributed to the capability to solve increasingly complex structures [28, 29]. Figure Bl.21.5 quantifies this progress with three measures of complexity, plotted logaritlmiically the achievable two-dimensional unit cell size, the achievable number of fit parameters and the achievable number of atoms per unit cell per layer all of these measures have grown from 1 for simple clean metal... [Pg.1771]

Nemoshkalenko V V and Antonov V N 1998 Computational Methods in Solid State Physics (Amsterdam Gordon and Breach) An explicit introduction to the all-electron methods. [Pg.2239]

Yarkoni [108] developed a computational method based on a perturbative approach [109,110], He showed that in the near vicinity of a conical intersection, the Hamiltonian operator may be written as the sum a nonperturbed Hamiltonian Hq and a linear perturbative temr. The expansion is made around a nuclear configuration Q, at which an intersection between two electronic wave functions takes place. The task is to find out under what conditions there can be a crossing at a neighboring nuclear configuration Qy. The diagonal Hamiltonian matrix elements at Qy may be written as... [Pg.382]

Ajay and Murcko, 1995] Ajay, ajid Murcko, M. Computational methods to predict binding free energy in ligand-receptor complexes. J. Med. Chem. 38 (1995) 4953-4967... [Pg.60]

J. C. Simo, N. Tarnow, and K. K. Wang. Exact energy-momentum conserving algorithms and symplectic schemes for nonlinear dynamics. Computer Methods in Applied Mechanics and Engineering, 100 63-116, 1994. [Pg.260]

It was reahzed quite some decades ago that the amount of information accumulated by chemists can, in the long run, be made accessible to the scientific community only in electronic form in other words, it has to be stored in databases. This new field, which deals with the storage, the manipulation, and the processing of chemical information, was emerging without a proper name. In most cases, the scientists active in the field said they were working in "Chemical Information . However, as this term did not make a distinction between librarianship and the development of computer methods, some scientists said they were working in "Computer Chemistry to stress the importance they attributed to the use of the computer for processing chemical information. However, the latter term could easily be confused with Computational Chemistry, which is perceived by others to be more limited to theoretical quantum mechanical calculations. [Pg.4]

The field of chemoinformatics was not founded, nor was it formally installed. It slowly evolved from several, often quite humble, begmnings. Scientists in various fields of chemistry struggled to develop computer methods in order to manage the... [Pg.9]

Chemistry, like any scientific discipline, relies heavily on experimental observations, and therefore on data. Until a few years ago, the usual way to publish information on recent scientific developments was to release it in books or journals. In chemistry, the enormous increase in the number of compounds and the data concerning them resulted in increasingly ineffective data-handling, on the side of the producers as well as the users. One way out of this disaster is the electronic processing, by computer methods, of this huge amount of data available in chemistry. Compared with other scientific disciplines that only use text and numbers for data transfer, chemistry has an additional, special challenge molecules. The molecular species consist of atoms and bonds that hold them together. Moreover, compounds... [Pg.15]

The 3D structure of a raolectile can be derived either from experiment or by computational methods. Regardless of the origin of the 3D model of the molecule under consideration, the user should alway.s be aware of how the data were obtain-... [Pg.94]

An extensive series of studies for the prediction of aqueous solubility has been reported in the literature, as summarized by Lipinski et al. [15] and jorgensen and Duffy [16]. These methods can be categorized into three types 1 correlation of solubility with experimentally determined physicochemical properties such as melting point and molecular volume 2) estimation of solubility by group contribution methods and 3) correlation of solubility with descriptors derived from the molecular structure by computational methods. The third approach has been proven to be particularly successful for the prediction of solubility because it does not need experimental descriptors and can therefore be applied to collections of virtual compounds also. [Pg.495]

The investigation of molecular structures and of their properties is one of the most fascinating topics in chemistry. Chemistry has a language of its own for molecular structures which has been developed from the first alchemy experiments to modem times. With the improvement of computational methods for chemical information processing, several descriptors for the handling of molecular information have been developed and used in a wide range of applications. [Pg.515]

IL iiicliiilcs general references to aid you in more ileiailed study. Although these references arenot comprehensive, some are key references. Other references provide examples of research problem s n sing these computational methods. [Pg.2]

The classical introduction to molecular mechanics calculations. The authors describe common components of force fields, parameterization methods, and molecular mechanics computational methods. Discusses th e application of molecular mechanics to molecules comm on in organic,and biochemistry. Several chapters deal w ith thermodynamic and chemical reaction calculations. [Pg.2]

AMI is generally the most accurate computational method included in IlyperChem and is often the best method for collecting qiian tiiative in formation. PM3 is function ally similar to AM 1. but uses an alternative parameter set (see PM3" on page 150). [Pg.128]

An N-atom molecular system may he described by dX Cartesian coordinates. Six independent coordinates (five for linear molecules, three fora single atom) describe translation and rotation of the system as a whole. The remaining coordinates describe the nioleciiUir configuration and the internal structure. Whether you use molecular mechanics, quantum mechanics, or a specific computational method (AMBER, CXDO. etc.), yon can ask for the energy of the system at a specified configuration. This is called a single poin t calculation. ... [Pg.299]

Editor) 1997. Computational Methods for the Analysis of Molecular Diversity. Perspectives in Drug "Muery and Design Volumes 7/8. Dordrecht, Kluwer. [Pg.736]

C and T Lengauer 2000. Computational Methods for the Structural Alignment of Molecules. nal of Computer-Aided Molecular Design 14 215-232. [Pg.740]

Donea, J., 1992. Arbitrary Lagrangian-Eulerian finite element methods. In Belytschko, T. and Hughes, T. J. R. (eds), Computational Methods for Transient Analysis, Elsevier Science, Amsterdam. [Pg.108]

Zienkiewicz, O. C. et al, 1985. Iterative method for constrained and mixed approximation, an inexpensive improvement to f.e.m. performance. Comput. Methods Appl. Meek Eng. 51, 3-29. [Pg.110]

Donea, J. and Quartapelle, L., 1992. An introduction to finite element methods for transient advection problems. Comput. Methods Appl Meek Eng. 95, 169-203. [Pg.188]

Fox, L. and Mayers, D.F., 1977. Computing Methods for Scientists and Engineers, Clarendon Press, Oxford. [Pg.207]

We have the makings of an iterative computer method. Start by assuming values for the matr ix elements and calculate electron densities (charge densities and bond orders). Modify the matr ix elements according to the results of the electron density calculations, rediagonalize using the new matrix elements to get new densities, and so on. When the results of one iteration are not different from those of the last by more than some specified small amount, the results are self-consistent. [Pg.249]

Carley, A. F. Morgan, P. H., 1989. Computational Methods in the Chemical Sciences. Halsted Press (Wiley) New York. [Pg.334]

Greenwood, H. H., 1972. Computing Methods in Quantum Organic Chemistry. Wiley Interscience, New York. [Pg.335]

Recently, molecular dynamics and Monte Carlo calculations with quantum mechanical energy computation methods have begun to appear in the literature. These are probably some of the most computationally intensive simulations being done in the world at this time. [Pg.65]

It is possible to use computational techniques to gain insight into the vibrational motion of molecules. There are a number of computational methods available that have varying degrees of accuracy. These methods can be powerful tools if the user is aware of their strengths and weaknesses. The user is advised to use ah initio or DFT calculations with an appropriate scale factor if at all possible. Anharmonic corrections should be considered only if very-high-accuracy results are necessary. Semiempirical and molecular mechanics methods should be tried cautiously when the molecular system prevents using the other methods mentioned. [Pg.96]

If you cannot specifically answer these questions, then you have not formulated a proper research project. The choice of computational methods must be based on a clear understanding of both the chemical system and the information to be computed. Thus, all projects start by answering these fundamental questions in full. The statement To see what computational techniques can do. is not a research project. However, it is a good reason to purchase this book. [Pg.135]

There are quite a number of ways to effectively change the equation in an SCF calculation. These include switching computation methods, using level shifting, and using forced convergence methods. [Pg.194]


See other pages where Computer, Methods is mentioned: [Pg.980]    [Pg.1059]    [Pg.1770]    [Pg.2051]    [Pg.381]    [Pg.39]    [Pg.39]    [Pg.66]    [Pg.4]    [Pg.79]    [Pg.105]    [Pg.474]    [Pg.608]    [Pg.672]    [Pg.470]    [Pg.499]    [Pg.645]    [Pg.736]    [Pg.159]    [Pg.366]    [Pg.36]   
See also in sourсe #XX -- [ Pg.4 , Pg.5 , Pg.26 , Pg.77 , Pg.78 , Pg.106 , Pg.116 ]




SEARCH



320 - canonization computer-based methods (

A Computational Methods

A Generalized Method for the Computer Analysis of Lipoprotein Distributions

Ab initio and DFT Computational Methods

Accuracy of the Computational Methods

Advanced scientific computer integration method

Aluminosilicates computational methods

Analytical methods computational problems

Application of computational methods

Aqueous interfaces computer simulation methods

Atomic scale computational methods

Atomic scale computational methods application

Atomistic computational methods

Atoms computational methods

Bimolecular chemical reactions computational methods

Carbohydrates computational methods

Chemical bonding computation method

Chemical shift computational methods

Computation Methods

Computational Methods Involving Functionalization

Computational Methods and Software for Bioelectric Field Problems hristopher R. Johnson

Computational Methods and Techniques

Computational Methods for Excited States

Computational Methods for Organotin Compounds

Computational Methods for Process Simulation

Computational Methods for the Neutron Age

Computational Methods in Lanthanide and Actinide Chemistry, First Edition. Edited by Michael Dolg

Computational Methods of Finding Novel MCRs

Computational Methods to Predict Ligand Binding Affinities

Computational Methods, QSAR

Computational chemistry Hartree-Fock method

Computational chemistry Mpller-Plesset perturbation method

Computational chemistry Pariser-Pople-Parr method

Computational chemistry coupled-cluster method

Computational chemistry density functional method

Computational chemistry extended Hiickel method

Computational chemistry gradient methods

Computational chemistry molecular mechanics methods

Computational chemistry other methods

Computational chemistry semi-empirical methods

Computational chemistry semiempirical methods

Computational fluid dynamics method

Computational library design selection methods

Computational method, validation

Computational methods

Computational methods

Computational methods 0-0 bonding interactions

Computational methods B3LYP

Computational methods CASSCF

Computational methods Computer program

Computational methods Computer programmes

Computational methods Critical

Computational methods Cyclohexane

Computational methods Enthalpy

Computational methods Entropy

Computational methods Ethanol

Computational methods Excess free energy

Computational methods FORTRAN

Computational methods Fugacity

Computational methods Fugacity coefficient

Computational methods Gaussian least-squares method

Computational methods Gibbs

Computational methods Jacobian matrix

Computational methods Michaelis Menten kinetics

Computational methods Monte Carlo

Computational methods Newton-Raphson

Computational methods Semi-empirical

Computational methods ab initio

Computational methods accuracy

Computational methods analysis

Computational methods atomistic simulation

Computational methods basic principles

Computational methods biochemical systems theory

Computational methods calculations

Computational methods charges

Computational methods complex system dynamics

Computational methods compressibility

Computational methods conformational analysis

Computational methods density functional

Computational methods density functional theory

Computational methods discrete element method

Computational methods dissipative particle dynamic

Computational methods early

Computational methods electronic structure calculations

Computational methods empirical force fields

Computational methods equation

Computational methods evaluation

Computational methods example

Computational methods feedback mechanisms

Computational methods finite element method

Computational methods for molecules

Computational methods high throughput measurements

Computational methods hybrid

Computational methods interaction potential models

Computational methods intermediate approaches

Computational methods kinetic modeling

Computational methods kinetic models

Computational methods kinetics

Computational methods lattice Boltzmann simulation

Computational methods limitations

Computational methods mathematical modeling

Computational methods metabolic modeling

Computational methods metabolomics

Computational methods metalloenzymes

Computational methods model

Computational methods molecular dynamics

Computational methods molecular mechanics

Computational methods network analysis

Computational methods parameter sampling issues

Computational methods pathway stability

Computational methods periodic boundary conditions

Computational methods pressure

Computational methods reactions

Computational methods relationship

Computational methods robustness

Computational methods scaled coefficients

Computational methods semiempirical

Computational methods simplex code

Computational methods simulated annealing

Computational methods simulation

Computational methods speed

Computational methods stoichiometric analysis

Computational methods structural kinetic modeling

Computational methods substitution

Computational methods temperature

Computational methods thermodynamics

Computational methods topological network analysis

Computational methods used

Computational methods visualization

Computational methods, liquid structure

Computational methods, molecular

Computational methods, molecular simulation

Computational numerical methods

Computational protein design search methods

Computational quantum chemical methods

Computational quantum chemical methods INDEX

Computational quantum chemistry methods

Computational quantum mechanics semi-empirical methods

Computational research analytical methods

Computational research numerical methods

Computational singular perturbation method

Computational statistical method

Computational studies Monte Carlo method

Computational studies ONIOM method

Computational studies free energy perturbation methods

Computational studies multi technique methods

Computer Assisted Reduction Method

Computer HPLC method

Computer assisted-method

Computer assisted-method CAMD)

Computer assisted-method development tool

Computer based methods

Computer based methods Runge-Kutta

Computer based methods digital simulation

Computer based methods implicit method

Computer based methods interactive treatment

Computer based methods simple

Computer generalized method

Computer graphical methods

Computer intensive statistical methods

Computer methods cost estimation

Computer methods costing

Computer methods distillation columns

Computer methods expert system

Computer methods modelling

Computer methods process control

Computer methods process integration

Computer methods process simulation

Computer methods project evaluation

Computer methods risk analysis

Computer methods, multicomponent

Computer modeling and simulation methods

Computer simulation Monte Carlo method

Computer simulation finite-element method

Computer simulation methods

Computer simulation molecular dynamics method

Computer systems, identification method

Computer-Facilitated HPLC Method Development Using DryLab Software

Computer-aided design methods

Computer-aided molecular design methods

Computer-aided molecular modeling methods

Computer-aided structure elucidation methods

Computer-facilitated method development

Contemporary Computational Methods

Density metal studies computational methods

Deterministic method, computer codes

Direct Computational Method

Direct-computation integral methods

Direct-computation rate methods

Discrete variational methods computational method

Discrete variational methods computations

Electron delocalization computational methods

Electronic structure computations methods

Electronic structure computations wavefunction-based methods

Evolutionary Computational Methods

Existing Computational Methods for ADME Properties

Experimental and Computational Methods

Explosibility screening computer methods

Fenske-Underwood-Gilliland method computer program

Finite element computing methods

Force Propagation Method computations

Force field methods computational considerations

Free-energy profiles, computation methods

Free-energy profiles, computation polynomial quadrature method

Fukui function computing methods

Fuzzy Soft-Computing Methods and Their Applications in Chemistry

Hard disks computational method

Heterogeneous catalytic processes computational methods

Hierarchy, of computational methods

Hydrogen bonds computational methods

Imaging methods computed tomography

Induced charge computation method

Inertia Propagation Method computations

Initial value problem, solutions NUMERICAL COMPUTER METHODS

Irradiation method, computer-assiste

KIE computational methods

MOLECULAR STRUCTURES BY COMPUTATIONAL METHODS

Mathematical methods computational considerations

Method development computer simulated

Method development computer-assisted

Method for Steady State Computations

Methods and Computational Procedure

Methods and Computer Programs

Methods and Their Uses in Computational Chemistry

Methods for Computing Properties

Methods of Computational Fluid Dynamics

Micro-PDF Moment Methods Computational Fluid Dynamics

Molecular Simulation Methods to Compute Intrinsic Aqueous Solubility of Crystalline Drug-Like Molecules

Momentum density computational methods

Monte Carlo methods computer applications

Multi-scale molecular modeling computational methods

Multicomponent systems rigorous solution procedures (computer methods)

Multielectron methods computational method

Multiplet structures computational method

Newtons Method and Parallel Computations

Nitrogen applied computational methods

Nitrones computational methods

Nonequilibrium Methods for Computing Transport Properties

Novel Computational Methods

Number computational method

Numerical Methods for Computing the Frequency Response

Numerical computational methods considerations

Numerical computational methods ordinary differential equations

Numerical computational methods partial differential equations

Numerical integration computer methods

Numerical methods computational efficiency

Open-shell computational methods

Optical microscopy, computer methods

Other Computational Methods Available for Tin

Papers Dealing with Methods for Computing Lattice Energies

Periodic surfaces computational method

Perturbation methods for computing

Photodissociation dynamics computational methods

Physical chemistry computational methods

Potential energy surfaces computational methods

Practical computational method

Process design numerical computational methods

Property estimation methods computer-aided

Proteomics computational methods

Proton affinities computational methods

Proton transfer, computational methods

Quantum Mechanics-Based Computational Methods

Quantum chemical methods, computational applicability

Quantum computational methods

Quantum-mechanical computer methods

Reaction modelling computational methods

Recent method developments and applications in computational

Redox potentials, calculations computational methods

Refinement of Conformations by Computational Methods

Relativistic effects computation method

Relativistic methods computational details

Rubies computational method

Second-generation computer-assisted inhibitor design method

Self-consistent field method computational chemistry

Self-consistent-field method computation time compared with

Semiempirical methods computational speed

Spectroscopy computational methods

Stage calculations computer methods

Stepping methods computer program

Structurally Recursive Method computations

Systems Rigorous Solution Procedures (Computer Methods)

Tautomerization, computational methods

The QR method for computing all eigenvalues

The methods of computer simulation

Theoretical Methods to Compute the Dispersion Energy

Theoretical methods solid-state computational models

Theory and Computational Methods

Time-dependent, computational methods

UNIFAC, computer program method

Unit Force Method computations

Validation of computational methods

Wang-Henke method computer program

Wavepackets computational methods

© 2024 chempedia.info