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Pregled bibliografske jedinice broj: 845661

Modeling the structure and reactivity of organic compounds using a new cluster-continuum solvation method


Igor Rončević; Zlatko Mihalić
Modeling the structure and reactivity of organic compounds using a new cluster-continuum solvation method // Math/Chem/Comp 2016
Dubrovnik, Hrvatska, 2016. (predavanje, nije recenziran, sažetak, znanstveni)


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Naslov
Modeling the structure and reactivity of organic compounds using a new cluster-continuum solvation method

Autori
Igor Rončević ; Zlatko Mihalić

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Skup
Math/Chem/Comp 2016

Mjesto i datum
Dubrovnik, Hrvatska, 20.06.2016. - 26.06.2016

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Nije recenziran

Ključne riječi
microsolvation DFT solvation cluster-continuum EFP

Sažetak
Despite the advancement of implicit solvent models, explicit solvation – or rather, cluster-continuum methods – are still necessary for the accurate description of most polar reactions. We attempt to answer two important problems: “How many (explicit solvent molecules are needed)?” and “Where (to put them)?” As an answer, we present an unbiased, widely applicable, accurate and efficient method for cluster continuum solvation modeling. The presented method provides a recipe for finding and selecting solvent molecules which are important for the accurate description of the modeled solute. This recipe is, in principle, the same for all solutes, including reaction intermediates and transition structures, and applicable to any solvents. The most important feature of this method is a novel approach for the generation of clusters, in which only important solvent molecules are added to the solute. This approach is based on the concept of functional group solvation basins (FGSB), which are constructed by combining solvation spheres centered on functional groups. Solvation sphere radii are defined by analyzing radial distribution functions of solvent molecules around solute functional groups, which enables the elimination of molecules unperturbed by the solute. Also, the presented method implements a procedure for simple, effective and unbiased generation of geometries with a selected number of solvent molecules. This is achieved by sorting the solvent molecules according to their interaction energy.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekti:
HRZZ 7444

Ustanove:
Prirodoslovno-matematički fakultet, Zagreb

Profili:

Avatar Url Igor Rončević (autor)

Avatar Url Zlatko Mihalić (autor)


Citiraj ovu publikaciju:

Igor Rončević; Zlatko Mihalić
Modeling the structure and reactivity of organic compounds using a new cluster-continuum solvation method // Math/Chem/Comp 2016
Dubrovnik, Hrvatska, 2016. (predavanje, nije recenziran, sažetak, znanstveni)
Igor Rončević & Zlatko Mihalić (2016) Modeling the structure and reactivity of organic compounds using a new cluster-continuum solvation method. U: Math/Chem/Comp 2016.
@article{article, year = {2016}, keywords = {microsolvation DFT solvation cluster-continuum EFP}, title = {Modeling the structure and reactivity of organic compounds using a new cluster-continuum solvation method}, keyword = {microsolvation DFT solvation cluster-continuum EFP}, publisherplace = {Dubrovnik, Hrvatska} }
@article{article, year = {2016}, keywords = {microsolvation DFT solvation cluster-continuum EFP}, title = {Modeling the structure and reactivity of organic compounds using a new cluster-continuum solvation method}, keyword = {microsolvation DFT solvation cluster-continuum EFP}, publisherplace = {Dubrovnik, Hrvatska} }




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