The Chemical Behaviour of Food Additives

Dj, McWeeny

doi:10.1079/pns19790017

Cited by 8 publications

(7 citation statements)

References 9 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…(9) Now, on account of the antisymmetry of the Schrodinger function in the both sets of variables the derivation of 9s,c,sc, reduces to simple combinatorial counting the identical terms which do not vanish after integration over spins of N -2 particles in Eq. (5). As the result of the same orthogonality condition (9) 9s,c,scf is nonzero onlyif I v l~2 w h e r e v = s ' -s .…”

Section: (4)mentioning

confidence: 94%

See 1 more Smart Citation

Fock coordinate function method for separation of spin variables in transition density matrices

Klimko¹,

Mestechkin²,

Whyman³

1980

Int J of Quantum Chemistry

View full text Add to dashboard Cite

AbstractsThe Fock generating function method is employed for the separation of spin variables into two-particle transition density matrices. Their spatial components introduced by McWeeny are expressed through Schrodinger's coordinate wave functions. Some nontrivial integral relations between these components and the charge and transition spin density matrices are obtained. The interrelation between the mentioned spatial components and the Matsen-Poshusta symmetrized density matrices of an arbitrary spatial function is found.

show abstract

Section: (4)mentioning

confidence: 94%

“…and further to the one-particle irreducible tensors This transformation of the spin part is naturally accompanied by the transition from the Schrodinger function RDM Eqs. (13)- (18) to their McWeeny's tensorial analogs [5,12] …”

Section: (4)mentioning

confidence: 99%

Fock coordinate function method for separation of spin variables in transition density matrices

Klimko¹,

Mestechkin²,

Whyman³

1980

Int J of Quantum Chemistry

View full text Add to dashboard Cite

show abstract

“…In this way, each CPU executes part of the integrals (parallelism) and writes into its own dedicated disk the integrals it generates. The NCPU integral files (NCPU = number of CPU's used) are such that (1) they can be restarted at any time in the computation, (2) integrals generated by introducing additional atomic centers can be added to the old file, (3) integrals generated for selected atomic centers can be subtracted, (4) integrals smaller than a preassigned threshold (given in input) are not stored; therefore, it is necessary to store also the four indices corresponding to each integral (notice that the larger the molecule, the larger the number of integrals nearly vanishing), (5) the four indices corresponding to each integral are stored in one word (64 bits on the AP, 4 bytes on the IBM) to save disk space.…”

Section: Sketch On the Program Structurementioning

confidence: 99%

“…In particular, the program is based on the SCF-LCAO-MO concept [2] using an analytical basis set of Cartesian gaussian type functions [3]. The Gaussian type functions can be contracted following Clementi and co-workers [4,5].…”

Section: Introductionmentioning

confidence: 99%

Parallelism in quantum chemistry: Hydrogen bond study in DNA base pairs as an example

Clementi¹,

Corongiu²,

Detrich³

et al. 1984

Int. J. Quantum Chem.

View full text Add to dashboard Cite

We present results on the energetics of the hydrogen bridges for the Guanine-Cytosine pair obtained in a DNA fragment consisting of three stacked base pairs in the B-DNA conformation. The wave function computations on the 87 atom system are all-electron ab initio SCF-MO computations obtained with a basis set of 1032 primitive gaussian functions contracted to 315. Even if the results are only preliminary, one can tentatively advance conclusions relative to the molecular field effect of stacked base-pairs on the potential energy surface for a hydrogen bond. These computations have been performed with a modified version of our molecular program, which uses an IBM 4341 host and six to ten attached array processors (FPS-164) in parallel. The strategy to convert the program from sequential to parallel is briefly outlined and comparisons with our parallel system are made with a present-day "vector" super-computer. From these studies, we conclude that if one adopts the "parallel" approach presented and tested here, much larger chemical systems than previously are now amenable to all-electron ab initio computations.

show abstract

“…Food additives were seen as beneficial in that forum because of the role they played, yet occasionally they may be harmful to one's health. The European Commission Regulation and EFSA have been conducting a program to reassess all currently authorized food additives since 2010 [14,15].…”

Section: Introductionmentioning

confidence: 99%

Functionality of Food Additives

Abedi-Firoozjah,

Tavassoli

2024

Food Science and Nutrition

View full text Add to dashboard Cite

Food incorporates a diverse array of nutrients, some of which are deliberately added for functional purposes, while others occur naturally in certain food items. When these compounds are present in processed foods, they are categorized as “food additives.” Regulatory oversight stipulates that each food additive must demonstrate a beneficial and justifiable function to validate its inclusion. Food additives are commonly utilized to achieve desirable objectives, including improved food preservation, elevated nutritional value, augmentation of functional attributes, facilitation of processing, and heightened consumer appeal. Regulatory frameworks strictly prohibit the use of food additives to deceive consumers or conceal food damage or deterioration. Moreover, the application of food additives is proscribed in circumstances where cost-effective, high-quality production methods can yield equivalent outcomes. Furthermore, the burgeoning awareness of the health benefits offered by specific dietary constituents has led to the commercial introduction of a wide spectrum of innovative food additives. Notably, many food additives have natural counterparts, and the commercial production of novel compounds utilizing natural resources continues to expand. This chapter furnishes an integrated perspective on the functionalities of food additives, centering on an exploration of their function and chemical properties within the realm of food.

show abstract

The Chemical Behaviour of Food Additives

Cited by 8 publications

References 9 publications

Fock coordinate function method for separation of spin variables in transition density matrices

Fock coordinate function method for separation of spin variables in transition density matrices

Parallelism in quantum chemistry: Hydrogen bond study in DNA base pairs as an example

Functionality of Food Additives

Contact Info

Product

Resources

About