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Post-Transition State Dynamics in Gas Phase Reactivity: Importance of Bifurcations and Rotational Activation.

Journal of chemical theory and computation

Martín-Sómer A, Yáñez M, Hase WL, Gaigeot MP, Spezia R.
PMID: 26820235
J Chem Theory Comput. 2016 Mar 08;12(3):974-82. doi: 10.1021/acs.jctc.5b01135. Epub 2016 Feb 10.

Beyond the established use of thermodynamic vs kinetic control to explain chemical reaction selectivity, the concept of bifurcations on a potential energy surface (PES) is proving to be of pivotal importance with regard to selectivity. In this article, we...

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Martín-Sómer A, Yáñez M, Hase WL, et al. Post-Transition State Dynamics in Gas Phase Reactivity: Importance of Bifurcations and Rotational Activation. J Chem Theory Comput. 2016;12(3):974-82doi: 10.1021/acs.jctc.5b01135.
Martín-Sómer, A., Yáñez, M., Hase, W. L., Gaigeot, M. P., & Spezia, R. (2016). Post-Transition State Dynamics in Gas Phase Reactivity: Importance of Bifurcations and Rotational Activation. Journal of chemical theory and computation, 12(3), 974-82. https://doi.org/10.1021/acs.jctc.5b01135
Martín-Sómer, Ana, et al. "Post-Transition State Dynamics in Gas Phase Reactivity: Importance of Bifurcations and Rotational Activation." Journal of chemical theory and computation vol. 12,3 (2016): 974-82. doi: https://doi.org/10.1021/acs.jctc.5b01135
Martín-Sómer A, Yáñez M, Hase WL, Gaigeot MP, Spezia R. Post-Transition State Dynamics in Gas Phase Reactivity: Importance of Bifurcations and Rotational Activation. J Chem Theory Comput. 2016 Mar 08;12(3):974-82. doi: 10.1021/acs.jctc.5b01135. Epub 2016 Feb 10. PMID: 26820235.
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Unexpected acidity enhancement triggered by AlH3 association to phosphines.

The journal of physical chemistry. A

Martín-Sómer A, Lamsabhi AM, Mó O, Yáñez M.
PMID: 22630168
J Phys Chem A. 2012 Jun 28;116(25):6950-4. doi: 10.1021/jp304186m. Epub 2012 Jun 08.

The complexes formed by the interaction between a series of phosphines R-PH(2) (R = H, CH(3), c-C(3)H(5), C(6)H(5)) and AlH(3) have been investigated through the use of high-level G4 ab initio calculations. These very stable complexes behave as much...

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Martín-Sómer A, Lamsabhi AM, Mó O, et al. Unexpected acidity enhancement triggered by AlH3 association to phosphines. J Phys Chem A. 2012;116(25):6950-4doi: 10.1021/jp304186m.
Martín-Sómer, A., Lamsabhi, A. M., Mó, O., & Yáñez, M. (2012). Unexpected acidity enhancement triggered by AlH3 association to phosphines. The journal of physical chemistry. A, 116(25), 6950-4. https://doi.org/10.1021/jp304186m
Martín-Sómer, Ana, et al. "Unexpected acidity enhancement triggered by AlH3 association to phosphines." The journal of physical chemistry. A vol. 116,25 (2012): 6950-4. doi: https://doi.org/10.1021/jp304186m
Martín-Sómer A, Lamsabhi AM, Mó O, Yáñez M. Unexpected acidity enhancement triggered by AlH3 association to phosphines. J Phys Chem A. 2012 Jun 28;116(25):6950-4. doi: 10.1021/jp304186m. Epub 2012 Jun 08. PMID: 22630168.
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BODIPY as electron withdrawing group for the activation of double bonds in asymmetric cycloaddition reactions.

Chemical science

Guerrero-Corella A, Asenjo-Pascual J, Pawar TJ, Díaz-Tendero S, Martín-Sómer A, Gómez CV, Belmonte-Vázquez JL, Ramírez-Ornelas DE, Peña-Cabrera E, Fraile A, Cruz DC, Alemán J.
PMID: 31057762
Chem Sci. 2019 Mar 20;10(15):4346-4351. doi: 10.1039/c9sc00959k. eCollection 2019 Apr 21.

In this work we have found that a BODIPY can be used as an electron withdrawing group for the activation of double bonds in asymmetric catalysis. The synthesis of cyclohexyl derivatives containing a BODIPY unit can easily be achieved

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Guerrero-Corella A, Asenjo-Pascual J, Pawar TJ, et al. BODIPY as electron withdrawing group for the activation of double bonds in asymmetric cycloaddition reactions. Chem Sci. 2019;10(15):4346-4351doi: 10.1039/c9sc00959k.
Guerrero-Corella, A., Asenjo-Pascual, J., Pawar, T. J., Díaz-Tendero, S., Martín-Sómer, A., Gómez, C. V., Belmonte-Vázquez, J. L., Ramírez-Ornelas, D. E., Peña-Cabrera, E., Fraile, A., Cruz, D. C., & Alemán, J. (2019). BODIPY as electron withdrawing group for the activation of double bonds in asymmetric cycloaddition reactions. Chemical science, 10(15), 4346-4351. https://doi.org/10.1039/c9sc00959k
Guerrero-Corella, Andrea, et al. "BODIPY as electron withdrawing group for the activation of double bonds in asymmetric cycloaddition reactions." Chemical science vol. 10,15 (2019): 4346-4351. doi: https://doi.org/10.1039/c9sc00959k
Guerrero-Corella A, Asenjo-Pascual J, Pawar TJ, Díaz-Tendero S, Martín-Sómer A, Gómez CV, Belmonte-Vázquez JL, Ramírez-Ornelas DE, Peña-Cabrera E, Fraile A, Cruz DC, Alemán J. BODIPY as electron withdrawing group for the activation of double bonds in asymmetric cycloaddition reactions. Chem Sci. 2019 Mar 20;10(15):4346-4351. doi: 10.1039/c9sc00959k. eCollection 2019 Apr 21. PMID: 31057762; PMCID: PMC6472058.
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Unimolecular Fragmentation of Deprotonated Diproline [Pro.

The journal of physical chemistry. A

Martin-Somer A, Martens J, Grzetic J, Hase WL, Oomens J, Spezia R.
PMID: 29451797
J Phys Chem A. 2018 Mar 15;122(10):2612-2625. doi: 10.1021/acs.jpca.7b11873. Epub 2018 Feb 28.

Dissociation chemistry of the diproline anion [Pro

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Martin-Somer A, Martens J, Grzetic J, et al. Unimolecular Fragmentation of Deprotonated Diproline [Pro. J Phys Chem A. 2018;122(10):2612-2625doi: 10.1021/acs.jpca.7b11873.
Martin-Somer, A., Martens, J., Grzetic, J., Hase, W. L., Oomens, J., & Spezia, R. (2018). Unimolecular Fragmentation of Deprotonated Diproline [Pro. The journal of physical chemistry. A, 122(10), 2612-2625. https://doi.org/10.1021/acs.jpca.7b11873
Martin-Somer, Ana, et al. "Unimolecular Fragmentation of Deprotonated Diproline [Pro." The journal of physical chemistry. A vol. 122,10 (2018): 2612-2625. doi: https://doi.org/10.1021/acs.jpca.7b11873
Martin-Somer A, Martens J, Grzetic J, Hase WL, Oomens J, Spezia R. Unimolecular Fragmentation of Deprotonated Diproline [Pro. J Phys Chem A. 2018 Mar 15;122(10):2612-2625. doi: 10.1021/acs.jpca.7b11873. Epub 2018 Feb 28. PMID: 29451797.
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Portable Raman Spectrometer as a Screening Tool for Characterization of Iberian Dry-Cured Ham.

Foods (Basel, Switzerland)

Martín-Gómez A, Arroyo-Manzanares N, García-Nicolás M, López-Lorente ÁI, Cárdenas S, López-García I, Viñas P, Hernández-Córdoba M, Arce L.
PMID: 34073727
Foods. 2021 May 24;10(6). doi: 10.3390/foods10061177.

Dry-cured Iberian ham is officially classified into different commercial categories according to the pig's breed and feeding regime. These reach very different prices, thus promoting labelling fraud and causing great damage to the food sector. In this work, a...

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Martín-Gómez A, Arroyo-Manzanares N, García-Nicolás M, et al. Portable Raman Spectrometer as a Screening Tool for Characterization of Iberian Dry-Cured Ham. Foods. 2021;10(6)doi: 10.3390/foods10061177.
Martín-Gómez, A., Arroyo-Manzanares, N., García-Nicolás, M., López-Lorente, �. �. I., Cárdenas, S., López-García, I., Viñas, P., Hernández-Córdoba, M., & Arce, L. (2021). Portable Raman Spectrometer as a Screening Tool for Characterization of Iberian Dry-Cured Ham. Foods (Basel, Switzerland), 10(6), . https://doi.org/10.3390/foods10061177
Martín-Gómez, Andrés, et al. "Portable Raman Spectrometer as a Screening Tool for Characterization of Iberian Dry-Cured Ham." Foods (Basel, Switzerland) vol. 10,6 (2021). doi: https://doi.org/10.3390/foods10061177
Martín-Gómez A, Arroyo-Manzanares N, García-Nicolás M, López-Lorente ÁI, Cárdenas S, López-García I, Viñas P, Hernández-Córdoba M, Arce L. Portable Raman Spectrometer as a Screening Tool for Characterization of Iberian Dry-Cured Ham. Foods. 2021 May 24;10(6). doi: 10.3390/foods10061177. PMID: 34073727; PMCID: PMC8225093.
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Active Brownian filaments with hydrodynamic interactions: conformations and dynamics.

Soft matter

Martín-Gómez A, Eisenstecken T, Gompper G, Winkler RG.
PMID: 31012481
Soft Matter. 2019 May 15;15(19):3957-3969. doi: 10.1039/c9sm00391f.

The conformational and dynamical properties of active self-propelled filaments/polymers are investigated in the presence of hydrodynamic interactions by both, Brownian dynamics simulations and analytical theory. Numerically, a discrete linear chain composed of active Brownian particles is considered, analytically, a...

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Martín-Gómez A, Eisenstecken T, Gompper G, et al. Active Brownian filaments with hydrodynamic interactions: conformations and dynamics. Soft Matter. 2019;15(19):3957-3969doi: 10.1039/c9sm00391f.
Martín-Gómez, A., Eisenstecken, T., Gompper, G., & Winkler, R. G. (2019). Active Brownian filaments with hydrodynamic interactions: conformations and dynamics. Soft matter, 15(19), 3957-3969. https://doi.org/10.1039/c9sm00391f
Martín-Gómez, Aitor, et al. "Active Brownian filaments with hydrodynamic interactions: conformations and dynamics." Soft matter vol. 15,19 (2019): 3957-3969. doi: https://doi.org/10.1039/c9sm00391f
Martín-Gómez A, Eisenstecken T, Gompper G, Winkler RG. Active Brownian filaments with hydrodynamic interactions: conformations and dynamics. Soft Matter. 2019 May 15;15(19):3957-3969. doi: 10.1039/c9sm00391f. PMID: 31012481.
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Risk factors for non-diabetic renal disease in diabetic patients.

Clinical kidney journal

Bermejo S, González E, López-Revuelta K, Ibernon M, López D, Martín-Gómez A, Garcia-Osuna R, Linares T, Díaz M, Martín N, Barros X, Marco H, Navarro MI, Esparza N, Elias S, Coloma A, Robles NR, Agraz I, Poch E, Rodas L, Lozano V, Fernández B, Hernández E, Martínez MI, Stanescu RI, Moirón JP, García N, Goicoechea M, Calero F, Bonet J, Galceran JM, Liaño F, Pascual J, Praga M, Fulladosa X, Soler MJ.
PMID: 32699618
Clin Kidney J. 2020 Jan 03;13(3):380-388. doi: 10.1093/ckj/sfz177. eCollection 2020 Jun.

BACKGROUND: Diabetic patients with kidney disease have a high prevalence of non-diabetic renal disease (NDRD). Renal and patient survival regarding the diagnosis of diabetic nephropathy (DN) or NDRD have not been widely studied. The aim of our study is...

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Bermejo S, González E, López-Revuelta K, et al. Risk factors for non-diabetic renal disease in diabetic patients. Clin Kidney J. 2020;13(3):380-388doi: 10.1093/ckj/sfz177.
Bermejo, S., González, E., López-Revuelta, K., Ibernon, M., López, D., Martín-Gómez, A., Garcia-Osuna, R., Linares, T., Díaz, M., Martín, N., Barros, X., Marco, H., Navarro, M. I., Esparza, N., Elias, S., Coloma, A., Robles, N. R., Agraz, I., Poch, E., Rodas, L., Lozano, V., Fernández, B., Hernández, E., Martínez, M. I., Stanescu, R. I., Moirón, J. P., García, N., Goicoechea, M., Calero, F., Bonet, J., Galceran, J. M., Liaño, F., Pascual, J., Praga, M., Fulladosa, X., & Soler, M. J. (2020). Risk factors for non-diabetic renal disease in diabetic patients. Clinical kidney journal, 13(3), 380-388. https://doi.org/10.1093/ckj/sfz177
Bermejo, Sheila, et al. "Risk factors for non-diabetic renal disease in diabetic patients." Clinical kidney journal vol. 13,3 (2020): 380-388. doi: https://doi.org/10.1093/ckj/sfz177
Bermejo S, González E, López-Revuelta K, Ibernon M, López D, Martín-Gómez A, Garcia-Osuna R, Linares T, Díaz M, Martín N, Barros X, Marco H, Navarro MI, Esparza N, Elias S, Coloma A, Robles NR, Agraz I, Poch E, Rodas L, Lozano V, Fernández B, Hernández E, Martínez MI, Stanescu RI, Moirón JP, García N, Goicoechea M, Calero F, Bonet J, Galceran JM, Liaño F, Pascual J, Praga M, Fulladosa X, Soler MJ. Risk factors for non-diabetic renal disease in diabetic patients. Clin Kidney J. 2020 Jan 03;13(3):380-388. doi: 10.1093/ckj/sfz177. eCollection 2020 Jun. PMID: 32699618; PMCID: PMC7367112.
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Intramolecular hydrogen-bond activation for the addition of nucleophilic imines: 2-hydroxybenzophenone as a chemical auxiliary.

Chemical communications (Cambridge, England)

Choubane H, Garrido-Castro AF, Alvarado C, Martín-Somer A, Guerrero-Corella A, Daaou M, Díaz-Tendero S, Carmen Maestro M, Fraile A, Alemán J.
PMID: 29557452
Chem Commun (Camb). 2018 Mar 29;54(27):3399-3402. doi: 10.1039/C8CC01479E.

The addition of nucleophilic imines, using 2-hydroxybenzophenone as a chemical auxiliary, is presented. An intramolecular six-membered ring via hydrogen bonding that enhances the reactivity and selectivity is the key of this strategy, which is supported by DFT calculations and...

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Choubane H, Garrido-Castro AF, Alvarado C, et al. Intramolecular hydrogen-bond activation for the addition of nucleophilic imines: 2-hydroxybenzophenone as a chemical auxiliary. Chem Commun (Camb). 2018;54(27):3399-3402doi: 10.1039/C8CC01479E.
Choubane, H., Garrido-Castro, A. F., Alvarado, C., Martín-Somer, A., Guerrero-Corella, A., Daaou, M., Díaz-Tendero, S., Carmen Maestro, M., Fraile, A., & Alemán, J. (2018). Intramolecular hydrogen-bond activation for the addition of nucleophilic imines: 2-hydroxybenzophenone as a chemical auxiliary. Chemical communications (Cambridge, England), 54(27), 3399-3402. https://doi.org/10.1039/C8CC01479E
Choubane, Houcine, et al. "Intramolecular hydrogen-bond activation for the addition of nucleophilic imines: 2-hydroxybenzophenone as a chemical auxiliary." Chemical communications (Cambridge, England) vol. 54,27 (2018): 3399-3402. doi: https://doi.org/10.1039/C8CC01479E
Choubane H, Garrido-Castro AF, Alvarado C, Martín-Somer A, Guerrero-Corella A, Daaou M, Díaz-Tendero S, Carmen Maestro M, Fraile A, Alemán J. Intramolecular hydrogen-bond activation for the addition of nucleophilic imines: 2-hydroxybenzophenone as a chemical auxiliary. Chem Commun (Camb). 2018 Mar 29;54(27):3399-3402. doi: 10.1039/C8CC01479E. PMID: 29557452.
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Can an amine be a stronger acid than a carboxylic acid? The surprisingly high acidity of amine-borane complexes.

Chemistry (Weinheim an der Bergstrasse, Germany)

Martín-Sómer A, Lamsabhi AM, Yáñez M, Dávalos JZ, González J, Ramos R, Guillemin JC.
PMID: 23060273
Chemistry. 2012 Dec 03;18(49):15699-705. doi: 10.1002/chem.201202192. Epub 2012 Oct 11.

The gas-phase acidity of a series of amine-borane complexes has been investigated through the use of electrospray mass spectrometry (ESI-MS), with the application of the extended Cooks kinetic method, and high-level G4 ab initio calculations. The most significant finding...

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Martín-Sómer A, Lamsabhi AM, Yáñez M, et al. Can an amine be a stronger acid than a carboxylic acid? The surprisingly high acidity of amine-borane complexes. Chemistry. 2012;18(49):15699-705doi: 10.1002/chem.201202192.
Martín-Sómer, A., Lamsabhi, A. M., Yáñez, M., Dávalos, J. Z., González, J., Ramos, R., & Guillemin, J. C. (2012). Can an amine be a stronger acid than a carboxylic acid? The surprisingly high acidity of amine-borane complexes. Chemistry (Weinheim an der Bergstrasse, Germany), 18(49), 15699-705. https://doi.org/10.1002/chem.201202192
Martín-Sómer, Ana, et al. "Can an amine be a stronger acid than a carboxylic acid? The surprisingly high acidity of amine-borane complexes." Chemistry (Weinheim an der Bergstrasse, Germany) vol. 18,49 (2012): 15699-705. doi: https://doi.org/10.1002/chem.201202192
Martín-Sómer A, Lamsabhi AM, Yáñez M, Dávalos JZ, González J, Ramos R, Guillemin JC. Can an amine be a stronger acid than a carboxylic acid? The surprisingly high acidity of amine-borane complexes. Chemistry. 2012 Dec 03;18(49):15699-705. doi: 10.1002/chem.201202192. Epub 2012 Oct 11. PMID: 23060273.
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A non-destructive sampling method for food authentication using gas chromatography coupled to mass spectrometry or ion mobility spectrometry.

Food chemistry

Segura-Borrego MP, Martín-Gómez A, Ríos-Reina R, Cardador MJ, Morales ML, Arce L, Callejón RM.
PMID: 34799128
Food Chem. 2021 Nov 08;131540. doi: 10.1016/j.foodchem.2021.131540. Epub 2021 Nov 08.

The study of volatile compounds obtained by gas chromatography (GC) coupled to mass spectrometry (MS) or ion mobility spectrometry (IMS) may be very useful to protect food quality, especially when using a non-destructive sampling method. In this work, the...

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Segura-Borrego MP, Martín-Gómez A, Ríos-Reina R, et al. A non-destructive sampling method for food authentication using gas chromatography coupled to mass spectrometry or ion mobility spectrometry. Food Chem. 2021;131540doi: 10.1016/j.foodchem.2021.131540.
Segura-Borrego, M. P., Martín-Gómez, A., Ríos-Reina, R., Cardador, M. J., Morales, M. L., Arce, L., & Callejón, R. M. (2021). A non-destructive sampling method for food authentication using gas chromatography coupled to mass spectrometry or ion mobility spectrometry. Food chemistry, 131540. https://doi.org/10.1016/j.foodchem.2021.131540
Segura-Borrego, M P, et al. "A non-destructive sampling method for food authentication using gas chromatography coupled to mass spectrometry or ion mobility spectrometry." Food chemistry vol. (2021): 131540. doi: https://doi.org/10.1016/j.foodchem.2021.131540
Segura-Borrego MP, Martín-Gómez A, Ríos-Reina R, Cardador MJ, Morales ML, Arce L, Callejón RM. A non-destructive sampling method for food authentication using gas chromatography coupled to mass spectrometry or ion mobility spectrometry. Food Chem. 2021 Nov 08;131540. doi: 10.1016/j.foodchem.2021.131540. Epub 2021 Nov 08. PMID: 34799128.
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Are boryl radicals from amine-boranes and phosphine-boranes the most stable radicals?.

Chemphyschem : a European journal of chemical physics and physical chemistry

Martín-Sómer A, Mó O, Yáñez M.
PMID: 24888891
Chemphyschem. 2014 Aug 04;15(11):2288-94. doi: 10.1002/cphc.201402060. Epub 2014 May 28.

The relative stability of the radicals that can be produced from amine-boranes and phosphine-boranes is investigated at the G3-RAD level of theory. Aminyl ([RNH](.) :BH3 ) and phosphinyl ([RPH](.) :BH3 ) radicals are systematically more stable than the boryl...

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Martín-Sómer A, Mó O, Yáñez M. Are boryl radicals from amine-boranes and phosphine-boranes the most stable radicals?. Chemphyschem. 2014;15(11):2288-94doi: 10.1002/cphc.201402060.
Martín-Sómer, A., Mó, O., & Yáñez, M. (2014). Are boryl radicals from amine-boranes and phosphine-boranes the most stable radicals?. Chemphyschem : a European journal of chemical physics and physical chemistry, 15(11), 2288-94. https://doi.org/10.1002/cphc.201402060
Martín-Sómer, Ana, et al. "Are boryl radicals from amine-boranes and phosphine-boranes the most stable radicals?." Chemphyschem : a European journal of chemical physics and physical chemistry vol. 15,11 (2014): 2288-94. doi: https://doi.org/10.1002/cphc.201402060
Martín-Sómer A, Mó O, Yáñez M. Are boryl radicals from amine-boranes and phosphine-boranes the most stable radicals?. Chemphyschem. 2014 Aug 04;15(11):2288-94. doi: 10.1002/cphc.201402060. Epub 2014 May 28. PMID: 24888891.
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Gas-phase reactivity of [Ca(formamide)].

Philosophical transactions. Series A, Mathematical, physical, and engineering sciences

Martin-Somer A, Spezia R, Yáñez M.
PMID: 28320901
Philos Trans A Math Phys Eng Sci. 2017 Apr 28;375(2092). doi: 10.1098/rsta.2016.0196.

In the present contribution, we have summarized our recent work on the comprehension of [Ca(formamide)]

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Martin-Somer A, Spezia R, Yáñez M. Gas-phase reactivity of [Ca(formamide)]. Philos Trans A Math Phys Eng Sci. 2017;375(2092)doi: 10.1098/rsta.2016.0196.
Martin-Somer, A., Spezia, R., & Yáñez, M. (2017). Gas-phase reactivity of [Ca(formamide)]. Philosophical transactions. Series A, Mathematical, physical, and engineering sciences, 375(2092), . https://doi.org/10.1098/rsta.2016.0196
Martin-Somer, Ana, et al. "Gas-phase reactivity of [Ca(formamide)]." Philosophical transactions. Series A, Mathematical, physical, and engineering sciences vol. 375,2092 (2017). doi: https://doi.org/10.1098/rsta.2016.0196
Martin-Somer A, Spezia R, Yáñez M. Gas-phase reactivity of [Ca(formamide)]. Philos Trans A Math Phys Eng Sci. 2017 Apr 28;375(2092). doi: 10.1098/rsta.2016.0196. PMID: 28320901; PMCID: PMC5360897.
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