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Items: 1 to 20 of 36

1.

Prebiotic Peptide Bond Formation Through Amino Acid Phosphorylation. Insights from Quantum Chemical Simulations.

Martínez-Bachs B, Rimola A.

Life (Basel). 2019 Sep 16;9(3). pii: E75. doi: 10.3390/life9030075.

2.

Water Adsorption on MO2 (M = Ti, Ru, and Ir) Surfaces. Importance of Octahedral Distortion and Cooperative Effects.

González D, Heras-Domingo J, Pantaleone S, Rimola A, Rodríguez-Santiago L, Solans-Monfort X, Sodupe M.

ACS Omega. 2019 Feb 11;4(2):2989-2999. doi: 10.1021/acsomega.8b03350. eCollection 2019 Feb 28.

3.

Silicate-mediated interstellar water formation: A theoretical study.

Molpeceres G, Rimola A, Ceccarelli C, Kästner J, Ugliengo P, Maté B.

Mon Not R Astron Soc. 2019 May 14;482(2):5389-5400. doi: 10.1093/mnras/sty3024. Epub 2018 Nov 10.

4.

Role of Mineral Surfaces in Prebiotic Chemical Evolution. In Silico Quantum Mechanical Studies.

Rimola A, Sodupe M, Ugliengo P.

Life (Basel). 2019 Jan 17;9(1). pii: E10. doi: 10.3390/life9010010. Review.

5.

When the Surface Matters: Prebiotic Peptide-Bond Formation on the TiO2 (101) Anatase Surface through Periodic DFT-D2 Simulations.

Pantaleone S, Ugliengo P, Sodupe M, Rimola A.

Chemistry. 2018 Nov 2;24(61):16292-16301. doi: 10.1002/chem.201803263. Epub 2018 Oct 24.

PMID:
30212609
6.

Interaction of organic compounds with chondritic silicate surfaces. Atomistic insights from quantum chemical periodic simulations.

Rimola A, Trigo-Rodríguez JM, Martins Z.

Phys Chem Chem Phys. 2017 Jul 19;19(28):18217-18231. doi: 10.1039/c7cp03504g.

PMID:
28682400
7.

Radical recombination in interstellar ices, a not so simple mechanism.

Butscher T, Duvernay F, Rimola A, Segado-Centellas M, Chiavassa T.

Phys Chem Chem Phys. 2017 Jan 25;19(4):2857-2866. doi: 10.1039/c6cp07024h.

PMID:
28071777
8.

Formation of Hexamethylenetetramine - Comment.

Vinogradoff V, Rimola A, Duvernay F, Danger G, Theulé P, Chiavassa T.

Orig Life Evol Biosph. 2017 Jun;47(2):215. doi: 10.1007/s11084-016-9481-6. No abstract available.

PMID:
26907768
9.

Interstellar H adsorption and H₂ formation on the crystalline (010) forsterite surface: a B3LYP-D2* periodic study.

Navarro-Ruiz J, Sodupe M, Ugliengo P, Rimola A.

Phys Chem Chem Phys. 2014 Sep 7;16(33):17447-57. doi: 10.1039/c4cp00819g.

PMID:
24781059
10.

B3LYP periodic study of the physicochemical properties of the nonpolar (010) Mg-pure and fe-containing olivine surfaces.

Navarro-Ruiz J, Ugliengo P, Rimola A, Sodupe M.

J Phys Chem A. 2014 Aug 7;118(31):5866-75. doi: 10.1021/jp4118198. Epub 2014 Feb 19.

PMID:
24517343
11.

Formation of hydroxyacetonitrile (HOCH2CN) and polyoxymethylene (POM)-derivatives in comets from formaldehyde (CH2O) and hydrogen cyanide (HCN) activated by water.

Danger G, Rimola A, Abou Mrad N, Duvernay F, Roussin G, Theule P, Chiavassa T.

Phys Chem Chem Phys. 2014 Feb 28;16(8):3360-70. doi: 10.1039/c3cp54034k.

PMID:
24202268
12.

Physisorption vs. chemisorption of probe molecules on boron nitride nanomaterials: the effect of surface curvature.

Rimola A, Sodupe M.

Phys Chem Chem Phys. 2013 Aug 21;15(31):13190-8. doi: 10.1039/c3cp51728d.

PMID:
23824299
13.

Insights on the binding of Thioflavin derivative markers to amyloid-like fibril models from quantum chemical calculations.

Alí-Torres J, Rimola A, Rodríguez-Rodríguez C, Rodríguez-Santiago L, Sodupe M.

J Phys Chem B. 2013 Jun 6;117(22):6674-80. doi: 10.1021/jp402807g. Epub 2013 May 28.

PMID:
23662608
14.

Silica surface features and their role in the adsorption of biomolecules: computational modeling and experiments.

Rimola A, Costa D, Sodupe M, Lambert JF, Ugliengo P.

Chem Rev. 2013 Jun 12;113(6):4216-313. Review. No abstract available.

15.

The mechanism of hexamethylenetetramine (HMT) formation in the solid state at low temperature.

Vinogradoff V, Rimola A, Duvernay F, Danger G, Theulé P, Chiavassa T.

Phys Chem Chem Phys. 2012 Sep 21;14(35):12309-20. doi: 10.1039/c2cp41963g. Epub 2012 Jul 31.

PMID:
22850541
16.

Does adsorption at hydroxyapatite surfaces induce peptide folding? Insights from large-scale B3LYP calculations.

Rimola A, Aschi M, Orlando R, Ugliengo P.

J Am Chem Soc. 2012 Jul 4;134(26):10899-910. doi: 10.1021/ja302262y. Epub 2012 Jun 20.

PMID:
22680347
17.

Ab initio modelling of protein-biomaterial interactions: influence of amino acid polar side chains on adsorption at hydroxyapatite surfaces.

Rimola A, Corno M, Garza J, Ugliengo P.

Philos Trans A Math Phys Eng Sci. 2012 Mar 28;370(1963):1478-98. doi: 10.1098/rsta.2011.0236.

PMID:
22349252
18.

Ab initio design of chelating ligands relevant to Alzheimer's disease: influence of metalloaromaticity.

Rimola A, Alí-Torres J, Rodríguez-Rodríguez C, Poater J, Matito E, Solà M, Sodupe M.

J Phys Chem A. 2011 Nov 17;115(45):12659-66. doi: 10.1021/jp203465h. Epub 2011 Jun 23.

PMID:
21699142
19.

In silico strategies for the selection of chelating compounds with potential application in metal-promoted neurodegenerative diseases.

Rodríguez-Rodríguez C, Rimola A, Alí-Torres J, Sodupe M, González-Duarte P.

J Comput Aided Mol Des. 2011 Jan;25(1):21-30. doi: 10.1007/s10822-010-9396-7.

PMID:
21061044
20.

Physisorption of aromatic organic contaminants at the surface of hydrophobic/hydrophilic silica geosorbents: a B3LYP-D modeling study.

Rimola A, Civalleri B, Ugliengo P.

Phys Chem Chem Phys. 2010 Jun 28;12(24):6357-66. doi: 10.1039/c000009d. Epub 2010 Mar 11.

PMID:
20532421

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