Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Milica Andrejić"'
Publikováno v:
European Journal of Inorganic Chemistry. 2015:3580-3589
A thorough computational study has been performed to investigate oxygen atom transfer (OAT) reactions catalyzed by dimethyl sulfoxide reductase (DMSOR) with a catalytic molybdenum or tungsten ion. Thirteen different density functional theory (DFT) me
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::94a0c24ab93f3ede3eb08bc22c9851a9
https://doi.org/10.1002/ejic.201500209
https://doi.org/10.1002/ejic.201500209
Autor:
Milica Andrejić, Ricardo A. Mata
Publikováno v:
Journal of Chemical Theory and Computation. 10:5397-5404
The accurate calculation of activation barriers is fundamental for the modeling of reaction pathways. However, the computational cost of describing electronic correlation at metal sites can be a deterrent. A possible solution to this problem is the u
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::63d6d54d85a9c3ec41b69d1ed04f14eb
https://doi.org/10.1021/ct5008313
https://doi.org/10.1021/ct5008313
Publikováno v:
Chemphyschem : a European journal of chemical physics and physical chemistry. 15(15)
We have developed a method to calculate interaction energies of large systems (such as host-guest or even protein-ligand systems) at the local coupled-cluster with singles, doubles, and perturbative triples level, and with extrapolation to the limit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::92e64ad7d1441b0850353bf003be0945
https://pubmed.ncbi.nlm.nih.gov/25262989
https://pubmed.ncbi.nlm.nih.gov/25262989
Autor:
Ebbe Nordlander, Ulf Ryde, Kerstin Starke, Ricardo A. Mata, Marie-Celine Van Severen, Jilai Li, Milica Andrejić
Publikováno v:
Journal of Biological Inorganic Chemistry; 19(7), pp 1165-1179 (2014)
The oxidation of sulfite to sulfate by two different models of the active site of sulfite oxidase has been studied. Both protonated and deprotonated substrates were tested. Geometries were optimized with density functional theory (TPSS/def2-SV(P)) an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7b79e9fcd735b0bcc3ae6e035685efc0
https://lup.lub.lu.se/record/4527012
https://lup.lub.lu.se/record/4527012
Autor:
Daniela Cioloboc, Milica Andrejić, Pär Söderhjelm, Sakshi Khare, Samuel Genheden, Joakim Brorsson, Ricardo A. Mata, Paulius Mikulskis, Ulf Ryde
Publikováno v:
Journal of Computer-Aided Molecular Design; 28(4), pp 375-400 (2014)
We have estimated free energies for the binding of nine cyclic carboxylate guest molecules to the octa-acid host in the SAMPL4 blind-test challenge with four different approaches. First, we used standard free-energy perturbation calculations of relat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::47c84d946055cc5c418af586124aabb3
https://lup.lub.lu.se/record/4430841
https://lup.lub.lu.se/record/4430841
Autor:
Ricardo A. Mata, Milica Andrejić
Publikováno v:
Physical Chemistry Chemical Physics. 15:18115
In this study, we present a series of calculations on Au(I) dimer complexes, investigating the interactions in play through the use of local correlation methods. The focus is placed on the impact of ligand effects in the interaction energy. Aurophili
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::200b29f2f63bd02b86a45508df6e2c8e
https://doi.org/10.1039/c3cp52931b
https://doi.org/10.1039/c3cp52931b