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Structure and electronic properties of fullerenes C(52)q+: is C(52)2+ an exception to the pentagon adjacency penalty rule?.

Chemphyschem : a European journal of chemical physics and physical chemistry

Díaz-Tendero S, Martín F, Alcamí M.
PMID: 15688652
Chemphyschem. 2005 Jan;6(1):92-100. doi: 10.1002/cphc.200400273.

The structure, vibrational spectra and electronic properties of the neutral, singly and doubly charged C52 fullerenes were studied by means of the Hartree-Fock method and density functional theory. Different isomers were considered, in particular those with the lowest possible...

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Díaz-Tendero S, Martín F, Alcamí M. Structure and electronic properties of fullerenes C(52)q+: is C(52)2+ an exception to the pentagon adjacency penalty rule?. Chemphyschem. 2005;6(1):92-100doi: 10.1002/cphc.200400273.
Díaz-Tendero, S., Martín, F., & Alcamí, M. (2005). Structure and electronic properties of fullerenes C(52)q+: is C(52)2+ an exception to the pentagon adjacency penalty rule?. Chemphyschem : a European journal of chemical physics and physical chemistry, 6(1), 92-100. https://doi.org/10.1002/cphc.200400273
Díaz-Tendero, Sergio, et al. "Structure and electronic properties of fullerenes C(52)q+: is C(52)2+ an exception to the pentagon adjacency penalty rule?." Chemphyschem : a European journal of chemical physics and physical chemistry vol. 6,1 (2005): 92-100. doi: https://doi.org/10.1002/cphc.200400273
Díaz-Tendero S, Martín F, Alcamí M. Structure and electronic properties of fullerenes C(52)q+: is C(52)2+ an exception to the pentagon adjacency penalty rule?. Chemphyschem. 2005 Jan;6(1):92-100. doi: 10.1002/cphc.200400273. PMID: 15688652.
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Computational studies on the cyclization of polycyclic aromatic hydrocarbons in the synthesis of curved aromatic derivatives.

Chemphyschem : a European journal of chemical physics and physical chemistry

Buñuel E, Marco-Martínez J, Díaz-Tendero S, Martín F, Alcamí M, Cárdenas DJ.
PMID: 16463336
Chemphyschem. 2006 Feb 13;7(2):475-81. doi: 10.1002/cphc.200500345.

Computational studies on the cyclization reactions of some polycyclic aromatic hydrocarbons (PAHs) were performed at the DFT level. Compounds C26H14 and C24H14, which show the connectivity of C60 fullerene fragments, were chosen as suitable models to study the formation...

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Buñuel E, Marco-Martínez J, Díaz-Tendero S, et al. Computational studies on the cyclization of polycyclic aromatic hydrocarbons in the synthesis of curved aromatic derivatives. Chemphyschem. 2006;7(2):475-81doi: 10.1002/cphc.200500345.
Buñuel, E., Marco-Martínez, J., Díaz-Tendero, S., Martín, F., Alcamí, M., & Cárdenas, D. J. (2006). Computational studies on the cyclization of polycyclic aromatic hydrocarbons in the synthesis of curved aromatic derivatives. Chemphyschem : a European journal of chemical physics and physical chemistry, 7(2), 475-81. https://doi.org/10.1002/cphc.200500345
Buñuel, Elena, et al. "Computational studies on the cyclization of polycyclic aromatic hydrocarbons in the synthesis of curved aromatic derivatives." Chemphyschem : a European journal of chemical physics and physical chemistry vol. 7,2 (2006): 475-81. doi: https://doi.org/10.1002/cphc.200500345
Buñuel E, Marco-Martínez J, Díaz-Tendero S, Martín F, Alcamí M, Cárdenas DJ. Computational studies on the cyclization of polycyclic aromatic hydrocarbons in the synthesis of curved aromatic derivatives. Chemphyschem. 2006 Feb 13;7(2):475-81. doi: 10.1002/cphc.200500345. PMID: 16463336.
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Topology-Based Approach to Predict Relative Stabilities of Charged and Functionalized Fullerenes.

Journal of chemical theory and computation

Wang Y, Díaz-Tendero S, Alcamí M, Martín F.
PMID: 29376368
J Chem Theory Comput. 2018 Mar 13;14(3):1791-1810. doi: 10.1021/acs.jctc.7b01048. Epub 2018 Feb 14.

Understanding the relationship between structure and stability is one of the fundamental aspects of fullerene chemistry, as the number of possible cage isomers is very large and complexity increases by orders of magnitude when chemical groups are attached to...

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Wang Y, Díaz-Tendero S, Alcamí M, et al. Topology-Based Approach to Predict Relative Stabilities of Charged and Functionalized Fullerenes. J Chem Theory Comput. 2018;14(3):1791-1810doi: 10.1021/acs.jctc.7b01048.
Wang, Y., Díaz-Tendero, S., Alcamí, M., & Martín, F. (2018). Topology-Based Approach to Predict Relative Stabilities of Charged and Functionalized Fullerenes. Journal of chemical theory and computation, 14(3), 1791-1810. https://doi.org/10.1021/acs.jctc.7b01048
Wang, Yang, et al. "Topology-Based Approach to Predict Relative Stabilities of Charged and Functionalized Fullerenes." Journal of chemical theory and computation vol. 14,3 (2018): 1791-1810. doi: https://doi.org/10.1021/acs.jctc.7b01048
Wang Y, Díaz-Tendero S, Alcamí M, Martín F. Topology-Based Approach to Predict Relative Stabilities of Charged and Functionalized Fullerenes. J Chem Theory Comput. 2018 Mar 13;14(3):1791-1810. doi: 10.1021/acs.jctc.7b01048. Epub 2018 Feb 14. PMID: 29376368.
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Cage connectivity and frontier π orbitals govern the relative stability of charged fullerene isomers.

Nature chemistry

Wang Y, Díaz-Tendero S, Alcamí M, Martín F.
PMID: 26492014
Nat Chem. 2015 Nov;7(11):927-34. doi: 10.1038/nchem.2363. Epub 2015 Oct 19.

Fullerene anions and cations have unique structural, electronic, magnetic and chemical properties that make them substantially different from neutral fullerenes. Although much theoretical effort has been devoted to characterizing and predicting their properties, this has been limited to a...

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Wang Y, Díaz-Tendero S, Alcamí M, et al. Cage connectivity and frontier π orbitals govern the relative stability of charged fullerene isomers. Nat Chem. 2015;7(11):927-34doi: 10.1038/nchem.2363.
Wang, Y., Díaz-Tendero, S., Alcamí, M., & Martín, F. (2015). Cage connectivity and frontier π orbitals govern the relative stability of charged fullerene isomers. Nature chemistry, 7(11), 927-34. https://doi.org/10.1038/nchem.2363
Wang, Yang, et al. "Cage connectivity and frontier π orbitals govern the relative stability of charged fullerene isomers." Nature chemistry vol. 7,11 (2015): 927-34. doi: https://doi.org/10.1038/nchem.2363
Wang Y, Díaz-Tendero S, Alcamí M, Martín F. Cage connectivity and frontier π orbitals govern the relative stability of charged fullerene isomers. Nat Chem. 2015 Nov;7(11):927-34. doi: 10.1038/nchem.2363. Epub 2015 Oct 19. PMID: 26492014.
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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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Intramolecular Hydrogen Bond Activation: Thiourea-Organocatalyzed Enantioselective 1,3-Dipolar Cycloaddition of Salicylaldehyde-Derived Azomethine Ylides with Nitroalkenes.

ACS catalysis

Esteban F, Cieślik W, Arpa EM, Guerrero-Corella A, Díaz-Tendero S, Perles J, Fernández-Salas JA, Fraile A, Alemán J.
PMID: 29527400
ACS Catal. 2018 Mar 02;8(3):1884-1890. doi: 10.1021/acscatal.7b03553. Epub 2018 Jan 31.

An organocatalytic strategy for the synthesis of tetrasubstituted pyrrolidines with monoactivated azomethine ylides in high enantiomeric excess and excellent exo/endo selectivity is presented. The key to success is the intramolecular activation via hydrogen bonding through an

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Esteban F, Cieślik W, Arpa EM, et al. Intramolecular Hydrogen Bond Activation: Thiourea-Organocatalyzed Enantioselective 1,3-Dipolar Cycloaddition of Salicylaldehyde-Derived Azomethine Ylides with Nitroalkenes. ACS Catal. 2018;8(3):1884-1890doi: 10.1021/acscatal.7b03553.
Esteban, F., Cieślik, W., Arpa, E. M., Guerrero-Corella, A., Díaz-Tendero, S., Perles, J., Fernández-Salas, J. A., Fraile, A., & Alemán, J. (2018). Intramolecular Hydrogen Bond Activation: Thiourea-Organocatalyzed Enantioselective 1,3-Dipolar Cycloaddition of Salicylaldehyde-Derived Azomethine Ylides with Nitroalkenes. ACS catalysis, 8(3), 1884-1890. https://doi.org/10.1021/acscatal.7b03553
Esteban, Francisco, et al. "Intramolecular Hydrogen Bond Activation: Thiourea-Organocatalyzed Enantioselective 1,3-Dipolar Cycloaddition of Salicylaldehyde-Derived Azomethine Ylides with Nitroalkenes." ACS catalysis vol. 8,3 (2018): 1884-1890. doi: https://doi.org/10.1021/acscatal.7b03553
Esteban F, Cieślik W, Arpa EM, Guerrero-Corella A, Díaz-Tendero S, Perles J, Fernández-Salas JA, Fraile A, Alemán J. Intramolecular Hydrogen Bond Activation: Thiourea-Organocatalyzed Enantioselective 1,3-Dipolar Cycloaddition of Salicylaldehyde-Derived Azomethine Ylides with Nitroalkenes. ACS Catal. 2018 Mar 02;8(3):1884-1890. doi: 10.1021/acscatal.7b03553. Epub 2018 Jan 31. PMID: 29527400; PMCID: PMC5839603.
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Time-resolved molecular dynamics of single and double hydrogen migration in ethanol.

Nature communications

Kling NG, Díaz-Tendero S, Obaid R, Disla MR, Xiong H, Sundberg M, Khosravi SD, Davino M, Drach P, Carroll AM, Osipov T, Martín F, Berrah N.
PMID: 31249306
Nat Commun. 2019 Jun 27;10(1):2813. doi: 10.1038/s41467-019-10571-9.

Being the lightest, most mobile atom that exists, hydrogen plays an important role in the chemistry of hydrocarbons, proteins and peptides and most biomolecules. Hydrogen can undergo transfer, exchange and migration processes, having considerable impact on the chemical behavior...

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Kling NG, Díaz-Tendero S, Obaid R, et al. Time-resolved molecular dynamics of single and double hydrogen migration in ethanol. Nat Commun. 2019;10(1):2813doi: 10.1038/s41467-019-10571-9.
Kling, N. G., Díaz-Tendero, S., Obaid, R., Disla, M. R., Xiong, H., Sundberg, M., Khosravi, S. D., Davino, M., Drach, P., Carroll, A. M., Osipov, T., Martín, F., & Berrah, N. (2019). Time-resolved molecular dynamics of single and double hydrogen migration in ethanol. Nature communications, 10(1), 2813. https://doi.org/10.1038/s41467-019-10571-9
Kling, Nora G, et al. "Time-resolved molecular dynamics of single and double hydrogen migration in ethanol." Nature communications vol. 10,1 (2019): 2813. doi: https://doi.org/10.1038/s41467-019-10571-9
Kling NG, Díaz-Tendero S, Obaid R, Disla MR, Xiong H, Sundberg M, Khosravi SD, Davino M, Drach P, Carroll AM, Osipov T, Martín F, Berrah N. Time-resolved molecular dynamics of single and double hydrogen migration in ethanol. Nat Commun. 2019 Jun 27;10(1):2813. doi: 10.1038/s41467-019-10571-9. PMID: 31249306; PMCID: PMC6597707.
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Ultrafast molecular dynamics in ionized 1- and 2-propanol: from simple fragmentation to complex isomerization and roaming mechanisms.

Physical chemistry chemical physics : PCCP

Mishra D, Reino-González J, Obaid R, LaForge AC, Díaz-Tendero S, Martín F, Berrah N.
PMID: 34897321
Phys Chem Chem Phys. 2021 Dec 22;24(1):433-443. doi: 10.1039/d1cp04011a.

Upon photoexcitation, molecules can undergo numerous complex processes, such as isomerization and roaming, leading to changes in the molecular and electronic structure. Here, we report on the time-resolved ultrafast nuclear dynamics, initiated by laser ionization, in the two structural...

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Mishra D, Reino-González J, Obaid R, et al. Ultrafast molecular dynamics in ionized 1- and 2-propanol: from simple fragmentation to complex isomerization and roaming mechanisms. Phys Chem Chem Phys. 2021;24(1):433-443doi: 10.1039/d1cp04011a.
Mishra, D., Reino-González, J., Obaid, R., LaForge, A. C., Díaz-Tendero, S., Martín, F., & Berrah, N. (2021). Ultrafast molecular dynamics in ionized 1- and 2-propanol: from simple fragmentation to complex isomerization and roaming mechanisms. Physical chemistry chemical physics : PCCP, 24(1), 433-443. https://doi.org/10.1039/d1cp04011a
Mishra, Debadarshini, et al. "Ultrafast molecular dynamics in ionized 1- and 2-propanol: from simple fragmentation to complex isomerization and roaming mechanisms." Physical chemistry chemical physics : PCCP vol. 24,1 (2021): 433-443. doi: https://doi.org/10.1039/d1cp04011a
Mishra D, Reino-González J, Obaid R, LaForge AC, Díaz-Tendero S, Martín F, Berrah N. Ultrafast molecular dynamics in ionized 1- and 2-propanol: from simple fragmentation to complex isomerization and roaming mechanisms. Phys Chem Chem Phys. 2021 Dec 22;24(1):433-443. doi: 10.1039/d1cp04011a. PMID: 34897321.
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Absolute charge transfer and fragmentation cross sections in He2+-C60 collisions.

Physical review letters

Rentenier A, Ruiz LF, Díaz-Tendero S, Zarour B, Moretto-Capelle P, Bordenave-Montesquieu D, Bordenave-Montesquieu A, Hervieux PA, Alcamí M, Politis MF, Hanssen J, Martín F.
PMID: 18518369
Phys Rev Lett. 2008 May 09;100(18):183401. doi: 10.1103/PhysRevLett.100.183401. Epub 2008 May 05.

We have determined absolute charge transfer and fragmentation cross sections in He2++C60 collisions in the impact-energy range 0.1-250 keV by using a combined experimental and theoretical approach. We have found that the cross sections for the formation of He+...

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Rentenier A, Ruiz LF, Díaz-Tendero S, et al. Absolute charge transfer and fragmentation cross sections in He2+-C60 collisions. Phys Rev Lett. 2008;100(18):183401doi: 10.1103/PhysRevLett.100.183401.
Rentenier, A., Ruiz, L. F., Díaz-Tendero, S., Zarour, B., Moretto-Capelle, P., Bordenave-Montesquieu, D., Bordenave-Montesquieu, A., Hervieux, P. A., Alcamí, M., Politis, M. F., Hanssen, J., & Martín, F. (2008). Absolute charge transfer and fragmentation cross sections in He2+-C60 collisions. Physical review letters, 100(18), 183401. https://doi.org/10.1103/PhysRevLett.100.183401
Rentenier, A, et al. "Absolute charge transfer and fragmentation cross sections in He2+-C60 collisions." Physical review letters vol. 100,18 (2008): 183401. doi: https://doi.org/10.1103/PhysRevLett.100.183401
Rentenier A, Ruiz LF, Díaz-Tendero S, Zarour B, Moretto-Capelle P, Bordenave-Montesquieu D, Bordenave-Montesquieu A, Hervieux PA, Alcamí M, Politis MF, Hanssen J, Martín F. Absolute charge transfer and fragmentation cross sections in He2+-C60 collisions. Phys Rev Lett. 2008 May 09;100(18):183401. doi: 10.1103/PhysRevLett.100.183401. Epub 2008 May 05. PMID: 18518369.
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Imaging intramolecular hydrogen migration with time- and momentum-resolved photoelectron diffraction.

Physical chemistry chemical physics : PCCP

Ota F, Abe S, Hatada K, Ueda K, Díaz-Tendero S, Martín F.
PMID: 34473148
Phys Chem Chem Phys. 2021 Sep 22;23(36):20174-20182. doi: 10.1039/d1cp02055b.

Imaging ultrafast hydrogen migration with few- or sub-femtosecond time resolution is a challenge for ultrafast spectroscopy due to the lightness and small scattering cross-section of the moving hydrogen atom. Here we propose time- and momentum-resolved photoelectron diffraction (TMR-PED) as...

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Ota F, Abe S, Hatada K, et al. Imaging intramolecular hydrogen migration with time- and momentum-resolved photoelectron diffraction. Phys Chem Chem Phys. 2021;23(36):20174-20182doi: 10.1039/d1cp02055b.
Ota, F., Abe, S., Hatada, K., Ueda, K., Díaz-Tendero, S., & Martín, F. (2021). Imaging intramolecular hydrogen migration with time- and momentum-resolved photoelectron diffraction. Physical chemistry chemical physics : PCCP, 23(36), 20174-20182. https://doi.org/10.1039/d1cp02055b
Ota, Fukiko, et al. "Imaging intramolecular hydrogen migration with time- and momentum-resolved photoelectron diffraction." Physical chemistry chemical physics : PCCP vol. 23,36 (2021): 20174-20182. doi: https://doi.org/10.1039/d1cp02055b
Ota F, Abe S, Hatada K, Ueda K, Díaz-Tendero S, Martín F. Imaging intramolecular hydrogen migration with time- and momentum-resolved photoelectron diffraction. Phys Chem Chem Phys. 2021 Sep 22;23(36):20174-20182. doi: 10.1039/d1cp02055b. PMID: 34473148.
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Fully versus constrained statistical fragmentation of carbon clusters and their heteronuclear derivatives.

The Journal of chemical physics

Aguirre NF, Díaz-Tendero S, IdBarkach T, Chabot M, Béroff K, Alcamí M, Martín F.
PMID: 30981259
J Chem Phys. 2019 Apr 14;150(14):144301. doi: 10.1063/1.5083864.

The Microcanonical Metropolis Monte Carlo (MMMC) method has been shown to describe reasonably well fragmentation of clusters composed of identical atomic species. However, this is not so clear in the case of heteronuclear clusters as some regions of phase...

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Aguirre NF, Díaz-Tendero S, IdBarkach T, et al. Fully versus constrained statistical fragmentation of carbon clusters and their heteronuclear derivatives. J Chem Phys. 2019;150(14):144301doi: 10.1063/1.5083864.
Aguirre, N. F., Díaz-Tendero, S., IdBarkach, T., Chabot, M., Béroff, K., Alcamí, M., & Martín, F. (2019). Fully versus constrained statistical fragmentation of carbon clusters and their heteronuclear derivatives. The Journal of chemical physics, 150(14), 144301. https://doi.org/10.1063/1.5083864
Aguirre, Néstor F, et al. "Fully versus constrained statistical fragmentation of carbon clusters and their heteronuclear derivatives." The Journal of chemical physics vol. 150,14 (2019): 144301. doi: https://doi.org/10.1063/1.5083864
Aguirre NF, Díaz-Tendero S, IdBarkach T, Chabot M, Béroff K, Alcamí M, Martín F. Fully versus constrained statistical fragmentation of carbon clusters and their heteronuclear derivatives. J Chem Phys. 2019 Apr 14;150(14):144301. doi: 10.1063/1.5083864. PMID: 30981259.
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Fission of charged nano-hydrated ammonia clusters - microscopic insights into the nucleation processes.

Physical chemistry chemical physics : PCCP

Oostenrijk B, Barreiro D, Walsh N, Sankari A, Månsson EP, Maclot S, Sorensen SL, Díaz-Tendero S, Gisselbrecht M.
PMID: 31720608
Phys Chem Chem Phys. 2019 Nov 27;21(46):25749-25762. doi: 10.1039/c9cp04221k.

While largely studied on the macroscopic scale, the dynamics leading to nucleation and fission processes in atmospheric aerosols are still poorly understood at the molecular level. Here, we present a joint experimental-theoretical study of a model system consisting of...

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Oostenrijk B, Barreiro D, Walsh N, et al. Fission of charged nano-hydrated ammonia clusters - microscopic insights into the nucleation processes. Phys Chem Chem Phys. 2019;21(46):25749-25762doi: 10.1039/c9cp04221k.
Oostenrijk, B., Barreiro, D., Walsh, N., Sankari, A., Månsson, E. P., Maclot, S., Sorensen, S. L., Díaz-Tendero, S., & Gisselbrecht, M. (2019). Fission of charged nano-hydrated ammonia clusters - microscopic insights into the nucleation processes. Physical chemistry chemical physics : PCCP, 21(46), 25749-25762. https://doi.org/10.1039/c9cp04221k
Oostenrijk, Bart, et al. "Fission of charged nano-hydrated ammonia clusters - microscopic insights into the nucleation processes." Physical chemistry chemical physics : PCCP vol. 21,46 (2019): 25749-25762. doi: https://doi.org/10.1039/c9cp04221k
Oostenrijk B, Barreiro D, Walsh N, Sankari A, Månsson EP, Maclot S, Sorensen SL, Díaz-Tendero S, Gisselbrecht M. Fission of charged nano-hydrated ammonia clusters - microscopic insights into the nucleation processes. Phys Chem Chem Phys. 2019 Nov 27;21(46):25749-25762. doi: 10.1039/c9cp04221k. PMID: 31720608.
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