Empirical estimates to reduce modeling uncertainties of soil organic carbon in permafrost regions: a review of recent progress and remaining challenges

Autor: U Mishra, J D Jastrow, R Matamala, G Hugelius, C D Koven, J W Harden, C L Ping, G J Michaelson, Z Fan, R M Miller, A D McGuire, C Tarnocai, P Kuhry, W J Riley, K Schaefer, E A G Schuur, M T Jorgenson, L D Hinzman

Publikováno v: Environmental Research Letters, Vol 8, Iss 3, p 035020 (2013)

The vast amount of organic carbon (OC) stored in soils of the northern circumpolar permafrost region is a potentially vulnerable component of the global carbon cycle. However, estimates of the quantity, decomposability, and combustibility of OC conta

Externí odkaz: https://doaj.org/article/c2533a7eacd44aba9c59b93731c980da

Algebraic Formulation of the Operatorial Perturbation Theory. Part I

Autor: Müller, Ary W. Espinosa, Vásquez, Adelio R. Matamala

A new totally algebraic formalism based on general, abstract ladder operators has been proposed. This approach heavily grounds in the superoperator formalism of Primas. However it is necessary to introduce many improvements in his formalism. In this

Externí odkaz: http://arxiv.org/abs/quant-ph/9606011

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Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges

Autor: Adelio R. Matamala, Toon Verstraelen, Alejandro Lara, Esteban Vöhringer-Martinez, Maximiliano Riquelme, David L. Mobley

Publikováno v: Journal of chemical information and modeling, vol 58, iss 9
JOURNAL OF CHEMICAL INFORMATION AND MODELING

Computer simulations of biomolecular systems often use force fields, which are combinations of simple empirical atom-based functions to describe the molecular interactions. Even though polarizable force fields give a more detailed description of inte

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1145d448832a3e40d460d420df2723bf
https://doi.org/10.1021/acs.jcim.8b00180

A BOX-MODEL APPROACH TO MOLECULAR SHAPE

Autor: Adelio R. Matamala

Publikováno v: Journal of the Chilean Chemical Society v.61 n.4 2016
SciELO Chile
CONICYT Chile
instacron:CONICYT
Journal of the Chilean Chemical Society, Volume: 61, Issue: 4, Pages: 3250-3254, Published: DEC 2016

In this work, using the length-width-height ratios of a rectangular box in which the molecule under study is enclosed, two descriptors for the characterization of molecular shape are introduced. The molecular shape analysis of the set of molecules un

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b00018b8317e0b52d2515a7e460ede45
https://doi.org/10.4067/s0717-97072016000400020