Structure–property models of organic compounds based on molecular graphs with elements of the spatial structures of the molecules

Autor: N. A. Shulaeva, M. I. Skvortsova, N. A. Mikhailova

Publikováno v: Тонкие химические технологии, Vol 15, Iss 6, Pp 84-103 (2021)

Objectives. This article aims to describe, elaborate, and test a general algorithmic method for constructing the structure–property models for organic compounds.Results. The construction of the models is based on the statistical analysis of some se

Externí odkaz: https://doaj.org/article/730250d4e89f478d956ed883d94794d4

The application of the CSB to the prediction of single step reactions and reaction pathways

Autor: Nowak Grażyna, Fic Grzegorz

Publikováno v: Open Chemistry, Vol 2, Iss 4, Pp 598-616 (2004)

Externí odkaz: https://doaj.org/article/a7bc17493cfa42c795ffefd5de7a214e

Integrative Theory/Experiment-Driven Exploration of a Multicomponent Reaction towards Imidazoline-2-(thi)ones

Autor: Kruithof, Art, Mulder, Jos R., Ruiz, J. M., Janssen, Elwin, Mooijman, M., Ruijter, Eelco, Guerra, Celia Fonseca, Bickelhaupt, F. Matthias, Orru, Romano V. A.

Publikováno v: European Journal of Organic Chemistry, 2018, 104-112
European Journal of Organic Chemistry, 2018, 1, pp. 104-112
European Journal of Organic Chemistry, 2018(1), 104-112. Wiley-VCH Verlag
Kruithof, A, Mulder, J R, Ruiz, J M, Janssen, E, Mooijman, M, Ruijter, E, Guerra, C F, Bickelhaupt, F M & Orru, R V A 2018, ' Integrative Theory/Experiment-Driven Exploration of a Multicomponent Reaction towards Imidazoline-2-(thi)ones ', European Journal of Organic Chemistry, vol. 2018, no. 1, pp. 104-112 . https://doi.org/10.1002/ejoc.201700941

Predicting reactivity in multicomponent reactions (MCRs) is extremely difficult. These reactions proceed by multiple pathways and are inherently associated with a potentially large variation of reactants and functional groups. To date, theoretical ch

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::751fc9de4b771ddc0f5a336db7b67d7c
http://www.scopus.com/inward/record.url?scp=85040246554&partnerID=8YFLogxK

Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.

'Pigments of Life', Molecules Well Suited to Investigate Metal-Ligand Symmetry-Restricted Covalency

Autor: Silvia Carlotto, Maurizio Casarin

Publikováno v: European journal of inorganic chemistry
2018 (2018): 3145–3155. doi:10.1002/ejic.201800480
info:cnr-pdr/source/autori:Casarin M.; Carlotto S./titolo:"Pigments of Life", Molecules Well Suited to Investigate Metal-Ligand Symmetry-Restricted Covalency/doi:10.1002%2Fejic.201800480/rivista:European journal of inorganic chemistry (Print)/anno:2018/pagina_da:3145/pagina_a:3155/intervallo_pagine:3145–3155/volume:2018

First principle quantum mechanical calculations are able to provide results comparable in accuracy to experimental measurements; moreover, it is unanimously recognized that the information they afford is often more accessible than that provided by co

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bece6e3805bc483fbf46116f50a5fce2
http://www.cnr.it/prodotto/i/393982