Help


[permalink] [id link]
+
Page "Computational chemistry" ¶ 34
from Wikipedia
Edit
Promote Demote Fragment Fix

Some Related Sentences

type and calculation
In addition, there are several different kinds of calculations for central tendency, where the kind of calculation depends on the type of data ( level of measurement ).
Computation is any type of calculation or use of computing technology in information processing.
The simplest type of ab initio electronic structure calculation is the Hartree – Fock ( HF ) scheme, an extension of molecular orbital theory, in which the correlated electronelectron repulsion is not specifically taken into account ; only its average effect is included in the calculation.
A formalism has been worked out for those piezoelectric crystals, for which the polarization is of the crystal-field induced type, that allows for the calculation of piezoelectrical coefficients from electrostatic lattice constants or higher-order Madelung constants.
For proteins a Mark-Houwink type of calculation can be used to estimate the molecular weight from the hydrodynamic size.
If high precision is not required it is enough to bias a diode with any constant low current and use its − 2 mV /˚ C thermal coefficient for temperature calculation, however this requires calibration for each diode type.
" Millions Now Living Will Never Die " contains some of the earliest doctrinal changesNewspaper advertisement for Rutherford's " Millions " lecture. In the February 1918 discourse " Millions Now Living Will Never Die " ( printed in booklet form in May 1920 ) a revision of Russell's calculation of a " Jubilee type " was presented, changing it from 1875 to 1925, despite Russell's rejection of such a change a few months prior to his death.
One more recent type of speckle interferometry called speckle masking involves calculation of the bispectrum or closure phases from each of the short exposures.
In this time he became interested in the possibility that the strong interaction could be described as a massless Yang-Mills theory, i. e. one of a type that he had just proved to be renormalizable and hence be susceptible to detailed calculation and comparison with experiment.
A type of this calculation is known today as the Laspeyres Index.
At the same time, in order to find the lowest binding energy on the Potential energy surface ( PES ) between planted fragments and receptor pocket, the scoring function calculation would be done for every step of conformation change of the fragments derived from every type of possible fragments combination.
* # define macro procedures ( calculation having no specific type ) can be rewritten as inline ( returning strict type ) functions.
The hours that are used in a national minimum wage calculation are dependent upon work type as defined within the National Minimum Wage Regulations 1999.
IFC defines various quantities specific to each element type and the method of calculation according to geometry and relationships.
.. That evening I did a hasty order of magnitude calculation of the effect and found that to agree with a temperature of 10000 ° for the stars of type A0, where the Balmer lines have their maximum, a pressure of the order of 10 < sup >- 4 </ sup > atmosphere was required.
The benefits of this type of calculation include:
An alternative approach to fuel calculation is to calculate alternate and holding fuel as above, and obtain some estimate of the total trip fuel requirement, either based on previous experience with that route and aircraft type, or by using some approximate formula ; neither method can take much account of weather.
Whether this departure from the table's otherwise monotonic progression was due to a calculation error on Schipper's part or an error in typing or type setting is unclear.
Testing is identical to leach line testing, though the end result is a different type of septic system, established through a different calculation.

type and there
It only means that there will be new form, and that this form will be of such a type that it admits the chaos and does not try to say that the chaos is really something else.
On the other hand, there are a few antithyroid drugs of this same general type, such as resorcinol, possessing no reducing activity and possibly acting through formation of a complex with molecular iodine.
The specific procedures for appealing, including even whether there is a right of appeal from a particular type of decision, can vary greatly from country to country.
While experimenting with the products of radioactive decay, in 1913 radiochemist Frederick Soddy discovered that there appeared to be more than one type of atom at each position on the periodic table.
Similar to the United States, there is a wide range of the type of Assault that can occur.
From the time of the Spanish colonies there has existed a type of sorbet made from fallen hail or snow.
The analgesic choice is also determined by the type of pain: for neuropathic pain, traditional analgesics are less effective, and there is often benefit from classes of drugs that are not normally considered analgesics, such as tricyclic antidepressants and anticonvulsants.
Critics of this type of argument have tended to point out that this is just a standard criticism of representative democracy — a democratically elected government will not always act in the direction of greatest current public support — and that, therefore, there is no inconsistency in the leaders ' positions given that these countries are parliamentary democracies.
The name " adversarial system " may be misleading in that it implies it is only within this type of system in which there are opposing prosecution and defense.
However, in quantum physics, there is another type of angular momentum, called spin angular momentum, represented by the spin operator S. Almost all elementary particles have spin.
The most generalized type was Coryphodon, representing the family Coryphodontidae, from the lower Eocene of Europe and North America, in which there were 44 teeth and no horn-like excrescences on the long skull, while the femur had a third trochanter.
For example, in the mid-Atlantic US, the X-Acto name is likelier to evoke only a specific subset of these knives ( the pencil-shaped hobby knife ), which may explain why the " utility knife " name, with its specificity, is more common there for the larger type.
The most common type of brick kiln in use there are Bull's Trench Kiln ( BTK ), based on a design developed by British engineer W. Bull in the late 19th century.
Subcategories specify whether there has been more than one episode, and the type of the most recent episode.
A Brazilian child was never automatically identified with the racial type of one or both parents, nor were there only two categories to choose from.
Today there are Celtic-influenced sub genres of virtually every type of popular music including electronica, rock, metal, punk, hip hop, reggae, new age, Latin, Andean and pop.
In many jurisdictions there are regulations for each type.
These " proofs ", however, would fall apart if it turned out that the hypothesis was false, so there is considerable interest in verifying the truth or falsity of conjectures of this type.
Similar to the substitution reactions, there are several types of additions distinguished by the type of the attacking particle.
Physically, there is no difference between the discs save for the Disc Application Flag that identifies their type: standalone audio recorders will only accept " music " CD-Rs to enforce the RIAA arrangement, while computer CD-R drives can use either type of media to burn either type of content.
Even within a type of fiber, there can be great variety in the length and thickness of the fibers ; for example, Merino wool and Egyptian cotton are favored because they produce exceptionally long, thin ( fine ) fibers for their type.

type and is
) The concept of nationalism is the political principle that epitomizes and glorifies the territorial state as the characteristic type of socal structure.
His name is Praisegod Piepsam, and he is rather fully described as to his clothing and physiognomy in a way which relates him to a sinister type in the author's repertory -- he is a forerunner of those enigmatic strangers in `` Death In Venice '', for example, who represent some combination of cadaver, exotic, and psychopomp.
The hero, who is himself, is represented as a pilgrim in the storied lands of the East, a sort of Faustus type, who, to quote from Professor Book again, `` even in the pleasure gardens of Sardanapalus can not cease from his painful search after the meaning of life.
But because it is the function of the mind to turn the one into the other by means of the capacities with which words endow it, we do not unwisely examine the type of distinction, in the sphere of politics, on which decisions hang.
Accordingly we may speak of the Platonism peculiar to Shelley's poems or the type of Stoicism present in Henley's `` Invictus '', and we may find that describing such Platonism or such Stoicism and contrasting each with other expressions of the same attitude or mode of thought is a difficult and challenging enterprise.
In the main stream of historical thinking is a group of scholars, H.M. Chadwick, R.H. Hodgkin, Sir Frank Stenton et al. who are in varying degrees sceptical of the native traditions of the conquest but who defend the catastrophic type of invasion suggested by them.
It is not as convenient as the old type toothbrush and the paste tends to shimmy off the bristles.
The rural land use study is being carried out under contract by the University of Rhode Island and identifies all agricultural land uses in the state by type of use.
This type of borrowing can be reduced to a minimum if quarterly installment payment of taxes is instituted and the first payment placed near the opening of the fiscal year.
It indicates the same thing but it is meant to pertain more specifically to establishments designed to cater to smaller type boats such as outboards.
Actually, the engine displacement formula is the standard formula for computing the volume of a cylinder of any type with an added factor that represents the number of cylinders in the engine.
Laguerre Hanover is outstanding in type and conformation -- good body, plenty of heart girth, stands straight on his legs on excellent feet -- and has the smoothest gait.
Fury is upstanding and on the rangy side, and Caper is more the compact type.
Torrid Adios ( Torrid-Adios Molly ) is not so masculine as most of the colts, but I like his type and he certainly is one of the best-gaited pacers on the grounds.
After notching it for the keelson, chines and battens, the half-inch plywood transom is secured to it with glue and the same type nails.
It is one of the very few, if not the only surviving bridge of its type to serve a main artery of the U.S. highway system, thus it is far more than a relic of the horse and buggy days.
New to the field is a duplex type butyrate laminate in which the two sheets of the laminate are of different color.
Still another approach to the changeable letter type of sign is a modular unit introduced by Merritt Products, Azusa, Calif..

0.945 seconds.