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Fulleretic Well-Defined Scaffolds: Donor-Fullerene Alignment Through Metal Coordination and Its Effect on Photophysics.

Angewandte Chemie (International ed. in English)

Williams DE, Dolgopolova EA, Godfrey DC, Ermolaeva ED, Pellechia PJ, Greytak AB, Smith MD, Avdoshenko SM, Popov AA, Shustova NB.
PMID: 27265385
Angew Chem Int Ed Engl. 2016 Jul 25;55(31):9070-4. doi: 10.1002/anie.201603584. Epub 2016 Jun 06.

Herein, we report the first example of a crystalline metal-donor-fullerene framework, in which control of the donor-fullerene mutual orientation was achieved through chemical bond formation, in particular, by metal coordination. The (13) C cross-polarization magic-angle spinning NMR spectroscopy, X-ray...

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Williams DE, Dolgopolova EA, Godfrey DC, et al. Fulleretic Well-Defined Scaffolds: Donor-Fullerene Alignment Through Metal Coordination and Its Effect on Photophysics. Angew Chem Int Ed Engl. 2016;55(31):9070-4doi: 10.1002/anie.201603584.
Williams, D. E., Dolgopolova, E. A., Godfrey, D. C., Ermolaeva, E. D., Pellechia, P. J., Greytak, A. B., Smith, M. D., Avdoshenko, S. M., Popov, A. A., & Shustova, N. B. (2016). Fulleretic Well-Defined Scaffolds: Donor-Fullerene Alignment Through Metal Coordination and Its Effect on Photophysics. Angewandte Chemie (International ed. in English), 55(31), 9070-4. https://doi.org/10.1002/anie.201603584
Williams, Derek E, et al. "Fulleretic Well-Defined Scaffolds: Donor-Fullerene Alignment Through Metal Coordination and Its Effect on Photophysics." Angewandte Chemie (International ed. in English) vol. 55,31 (2016): 9070-4. doi: https://doi.org/10.1002/anie.201603584
Williams DE, Dolgopolova EA, Godfrey DC, Ermolaeva ED, Pellechia PJ, Greytak AB, Smith MD, Avdoshenko SM, Popov AA, Shustova NB. Fulleretic Well-Defined Scaffolds: Donor-Fullerene Alignment Through Metal Coordination and Its Effect on Photophysics. Angew Chem Int Ed Engl. 2016 Jul 25;55(31):9070-4. doi: 10.1002/anie.201603584. Epub 2016 Jun 06. PMID: 27265385; PMCID: PMC4957671.
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A Multibox Splitting Scheme: Robust Approximation For ab Initio Molecular Dynamics.

Journal of chemical theory and computation

Avdoshenko SM.
PMID: 26598334
J Chem Theory Comput. 2011 Dec 13;7(12):3872-83. doi: 10.1021/ct2006067. Epub 2011 Nov 02.

In this work, the multibox (M-box) simulation scheme is introduced, which can be considered as a generalization of the QM/MM scheme for multifragment (molecular) systems. This scheme exploits the natural locality of multifragment molecular-based systems by mapping the system...

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Avdoshenko SM. A Multibox Splitting Scheme: Robust Approximation For ab Initio Molecular Dynamics. J Chem Theory Comput. 2011;7(12):3872-83doi: 10.1021/ct2006067.
Avdoshenko, S. M. (2011). A Multibox Splitting Scheme: Robust Approximation For ab Initio Molecular Dynamics. Journal of chemical theory and computation, 7(12), 3872-83. https://doi.org/10.1021/ct2006067
Avdoshenko, Stas M. "A Multibox Splitting Scheme: Robust Approximation For ab Initio Molecular Dynamics." Journal of chemical theory and computation vol. 7,12 (2011): 3872-83. doi: https://doi.org/10.1021/ct2006067
Avdoshenko SM. A Multibox Splitting Scheme: Robust Approximation For ab Initio Molecular Dynamics. J Chem Theory Comput. 2011 Dec 13;7(12):3872-83. doi: 10.1021/ct2006067. Epub 2011 Nov 02. PMID: 26598334.
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Reply to "Comment on 'Reaction Coordinates and Pathways of Mechanochemical Transformations'".

The journal of physical chemistry. B

Avdoshenko SM, Makarov DE.
PMID: 26836974
J Phys Chem B. 2016 Mar 10;120(9):2646-7. doi: 10.1021/acs.jpcb.6b00917. Epub 2016 Feb 16.

No abstract available.

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Avdoshenko SM, Makarov DE. Reply to "Comment on 'Reaction Coordinates and Pathways of Mechanochemical Transformations'". J Phys Chem B. 2016;120(9):2646-7doi: 10.1021/acs.jpcb.6b00917.
Avdoshenko, S. M., & Makarov, D. E. (2016). Reply to "Comment on 'Reaction Coordinates and Pathways of Mechanochemical Transformations'". The journal of physical chemistry. B, 120(9), 2646-7. https://doi.org/10.1021/acs.jpcb.6b00917
Avdoshenko, Stanislav M, and Makarov, Dmitrii E. "Reply to "Comment on 'Reaction Coordinates and Pathways of Mechanochemical Transformations'"." The journal of physical chemistry. B vol. 120,9 (2016): 2646-7. doi: https://doi.org/10.1021/acs.jpcb.6b00917
Avdoshenko SM, Makarov DE. Reply to "Comment on 'Reaction Coordinates and Pathways of Mechanochemical Transformations'". J Phys Chem B. 2016 Mar 10;120(9):2646-7. doi: 10.1021/acs.jpcb.6b00917. Epub 2016 Feb 16. PMID: 26836974.
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Synthesis and characterization of difluoromethylene-homo[60]fullerene, C60(CF2).

Chemical communications (Cambridge, England)

Pimenova AS, Kozlov AA, Goryunkov AA, Markov VY, Khavrel PA, Avdoshenko SM, Ioffe IN, Sakharov SG, Troyanov SI, Sidorov LN.
PMID: 17220975
Chem Commun (Camb). 2007 Jan 28;(4):374-6. doi: 10.1039/b611623j. Epub 2006 Dec 18.

Refluxing of the o-DCB solution of C60 with CF2ClCOONa and 18-crown-6 leads to formation of C60(CF2)n (n = 1-3); the monoadduct C60(CF2) has been found to consist of the main [6,6]- and minor [5,6]-isomers, both having an open structure.

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Pimenova AS, Kozlov AA, Goryunkov AA, et al. Synthesis and characterization of difluoromethylene-homo[60]fullerene, C60(CF2). Chem Commun (Camb). 2006;(4):374-6doi: 10.1039/b611623j.
Pimenova, A. S., Kozlov, A. A., Goryunkov, A. A., Markov, V. Y., Khavrel, P. A., Avdoshenko, S. M., Ioffe, I. N., Sakharov, S. G., Troyanov, S. I., & Sidorov, L. N. (2007). Synthesis and characterization of difluoromethylene-homo[60]fullerene, C60(CF2). Chemical communications (Cambridge, England), (4), 374-6. https://doi.org/10.1039/b611623j
Pimenova, Anna S, et al. "Synthesis and characterization of difluoromethylene-homo[60]fullerene, C60(CF2)." Chemical communications (Cambridge, England) vol. ,4 (2007): 374-6. doi: https://doi.org/10.1039/b611623j
Pimenova AS, Kozlov AA, Goryunkov AA, Markov VY, Khavrel PA, Avdoshenko SM, Ioffe IN, Sakharov SG, Troyanov SI, Sidorov LN. Synthesis and characterization of difluoromethylene-homo[60]fullerene, C60(CF2). Chem Commun (Camb). 2007 Jan 28;(4):374-6. doi: 10.1039/b611623j. Epub 2006 Dec 18. PMID: 17220975.
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New trifluoromethylated derivatives of [60]fullerene, C60(CF3)n with n = 12 and 14.

Chemical communications (Cambridge, England)

Omelyanyuk NA, Goryunkov AA, Tamm NB, Avdoshenko SM, Ioffe IN, Sidorov LN, Kemnitz E, Troyanov SI.
PMID: 18004444
Chem Commun (Camb). 2007 Dec 07;(45):4794-6. doi: 10.1039/b709684d. Epub 2007 Sep 05.

New isomers of C(60)(CF(3))(12) and C(60)(CF(3))(14) have been isolated from mixtures obtained via reaction of C(60) or S(6)-C(60)(CF(3))(12) with CF(3)I; they were characterized by single crystal XRD study and investigated theoretically by means of DFT calculations.

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Omelyanyuk NA, Goryunkov AA, Tamm NB, et al. New trifluoromethylated derivatives of [60]fullerene, C60(CF3)n with n = 12 and 14. Chem Commun (Camb). 2007;(45):4794-6doi: 10.1039/b709684d.
Omelyanyuk, N. A., Goryunkov, A. A., Tamm, N. B., Avdoshenko, S. M., Ioffe, I. N., Sidorov, L. N., Kemnitz, E., & Troyanov, S. I. (2007). New trifluoromethylated derivatives of [60]fullerene, C60(CF3)n with n = 12 and 14. Chemical communications (Cambridge, England), (45), 4794-6. https://doi.org/10.1039/b709684d
Omelyanyuk, Nadezhda A, et al. "New trifluoromethylated derivatives of [60]fullerene, C60(CF3)n with n = 12 and 14." Chemical communications (Cambridge, England) vol. ,45 (2007): 4794-6. doi: https://doi.org/10.1039/b709684d
Omelyanyuk NA, Goryunkov AA, Tamm NB, Avdoshenko SM, Ioffe IN, Sidorov LN, Kemnitz E, Troyanov SI. New trifluoromethylated derivatives of [60]fullerene, C60(CF3)n with n = 12 and 14. Chem Commun (Camb). 2007 Dec 07;(45):4794-6. doi: 10.1039/b709684d. Epub 2007 Sep 05. PMID: 18004444.
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The former "C60F16" is actually a double-caged adduct: (C60F16)(C60).

Chemical communications (Cambridge, England)

Goryunkov AA, Ioffe IN, Khavrel PA, Avdoshenko SM, Markov VY, Mazej Z, Sidorov LN, Troyanov SI.
PMID: 17392956
Chem Commun (Camb). 2007 Feb 21;(7):704-6. doi: 10.1039/b615457c. Epub 2006 Dec 06.

X-ray diffraction study of the substance originally believed to be C(60)F(16) reveals a double-caged structure, (C(60)F(16))(C(60)); MALDI mass spectra, 19F NMR spectral data and reasons for stability are discussed.

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Goryunkov AA, Ioffe IN, Khavrel PA, et al. The former "C60F16" is actually a double-caged adduct: (C60F16)(C60). Chem Commun (Camb). 2006;(7):704-6doi: 10.1039/b615457c.
Goryunkov, A. A., Ioffe, I. N., Khavrel, P. A., Avdoshenko, S. M., Markov, V. Y., Mazej, Z., Sidorov, L. N., & Troyanov, S. I. (2007). The former "C60F16" is actually a double-caged adduct: (C60F16)(C60). Chemical communications (Cambridge, England), (7), 704-6. https://doi.org/10.1039/b615457c
Goryunkov, Alexey A, et al. "The former "C60F16" is actually a double-caged adduct: (C60F16)(C60)." Chemical communications (Cambridge, England) vol. ,7 (2007): 704-6. doi: https://doi.org/10.1039/b615457c
Goryunkov AA, Ioffe IN, Khavrel PA, Avdoshenko SM, Markov VY, Mazej Z, Sidorov LN, Troyanov SI. The former "C60F16" is actually a double-caged adduct: (C60F16)(C60). Chem Commun (Camb). 2007 Feb 21;(7):704-6. doi: 10.1039/b615457c. Epub 2006 Dec 06. PMID: 17392956.
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Endohedral metal-nitride cluster ordering in metallofullerene-Ni.

Physical chemistry chemical physics : PCCP

Dubrovin V, Gan LH, Büchner B, Popov AA, Avdoshenko SM.
PMID: 30816387
Phys Chem Chem Phys. 2019 Apr 17;21(16):8197-8200. doi: 10.1039/c9cp00634f.

The ordering of endohedral clusterfullerenes Sc3N@C80 and YSc2N@C80 co-crystallized with Ni(OEP) and isolated complexes with Ni(OEP) have been investigated theoretically. Having used multiple orientations of M3N clusters inside the cages with Fibonacci sampling, we describe the effect of intermolecular...

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Dubrovin V, Gan LH, Büchner B, et al. Endohedral metal-nitride cluster ordering in metallofullerene-Ni. Phys Chem Chem Phys. 2019;21(16):8197-8200doi: 10.1039/c9cp00634f.
Dubrovin, V., Gan, L. H., Büchner, B., Popov, A. A., & Avdoshenko, S. M. (2019). Endohedral metal-nitride cluster ordering in metallofullerene-Ni. Physical chemistry chemical physics : PCCP, 21(16), 8197-8200. https://doi.org/10.1039/c9cp00634f
Dubrovin, Vasilii, et al. "Endohedral metal-nitride cluster ordering in metallofullerene-Ni." Physical chemistry chemical physics : PCCP vol. 21,16 (2019): 8197-8200. doi: https://doi.org/10.1039/c9cp00634f
Dubrovin V, Gan LH, Büchner B, Popov AA, Avdoshenko SM. Endohedral metal-nitride cluster ordering in metallofullerene-Ni. Phys Chem Chem Phys. 2019 Apr 17;21(16):8197-8200. doi: 10.1039/c9cp00634f. PMID: 30816387; PMCID: PMC6839963.
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Air-stable redox-active nanomagnets with lanthanide spins radical-bridged by a metal-metal bond.

Nature communications

Liu F, Velkos G, Krylov DS, Spree L, Zalibera M, Ray R, Samoylova NA, Chen CH, Rosenkranz M, Schiemenz S, Ziegs F, Nenkov K, Kostanyan A, Greber T, Wolter AUB, Richter M, Büchner B, Avdoshenko SM, Popov AA.
PMID: 30718550
Nat Commun. 2019 Feb 04;10(1):571. doi: 10.1038/s41467-019-08513-6.

Engineering intramolecular exchange interactions between magnetic metal atoms is a ubiquitous strategy for designing molecular magnets. For lanthanides, the localized nature of 4f electrons usually results in weak exchange coupling. Mediating magnetic interactions between lanthanide ions via radical bridges...

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Liu F, Velkos G, Krylov DS, et al. Air-stable redox-active nanomagnets with lanthanide spins radical-bridged by a metal-metal bond. Nat Commun. 2019;10(1):571doi: 10.1038/s41467-019-08513-6.
Liu, F., Velkos, G., Krylov, D. S., Spree, L., Zalibera, M., Ray, R., Samoylova, N. A., Chen, C. H., Rosenkranz, M., Schiemenz, S., Ziegs, F., Nenkov, K., Kostanyan, A., Greber, T., Wolter, A. U. B., Richter, M., Büchner, B., Avdoshenko, S. M., & Popov, A. A. (2019). Air-stable redox-active nanomagnets with lanthanide spins radical-bridged by a metal-metal bond. Nature communications, 10(1), 571. https://doi.org/10.1038/s41467-019-08513-6
Liu, Fupin, et al. "Air-stable redox-active nanomagnets with lanthanide spins radical-bridged by a metal-metal bond." Nature communications vol. 10,1 (2019): 571. doi: https://doi.org/10.1038/s41467-019-08513-6
Liu F, Velkos G, Krylov DS, Spree L, Zalibera M, Ray R, Samoylova NA, Chen CH, Rosenkranz M, Schiemenz S, Ziegs F, Nenkov K, Kostanyan A, Greber T, Wolter AUB, Richter M, Büchner B, Avdoshenko SM, Popov AA. Air-stable redox-active nanomagnets with lanthanide spins radical-bridged by a metal-metal bond. Nat Commun. 2019 Feb 04;10(1):571. doi: 10.1038/s41467-019-08513-6. PMID: 30718550; PMCID: PMC6362165.
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Effect of the Diamagnetic Single-Crystalline Host on the Angular-Resolved Electron Nuclear Double Resonance Experiments: Case of Paramagnetic [.

The journal of physical chemistry letters

Zaripov R, Avdoshenko S, Khairuzhdinov I, Salikhov K, Voronkova V, Weheabby S, Rüffer T, Popov A, Büchner B, Kataev V.
PMID: 31593633
J Phys Chem Lett. 2019 Nov 07;10(21):6565-6571. doi: 10.1021/acs.jpclett.9b02523. Epub 2019 Oct 15.

The electron spin resonance (ESR) and electron nuclear double resonance (ENDOR) spectroscopies are frequently used to determine hyperfine (

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Zaripov R, Avdoshenko S, Khairuzhdinov I, et al. Effect of the Diamagnetic Single-Crystalline Host on the Angular-Resolved Electron Nuclear Double Resonance Experiments: Case of Paramagnetic [. J Phys Chem Lett. 2019;10(21):6565-6571doi: 10.1021/acs.jpclett.9b02523.
Zaripov, R., Avdoshenko, S., Khairuzhdinov, I., Salikhov, K., Voronkova, V., Weheabby, S., Rüffer, T., Popov, A., Büchner, B., & Kataev, V. (2019). Effect of the Diamagnetic Single-Crystalline Host on the Angular-Resolved Electron Nuclear Double Resonance Experiments: Case of Paramagnetic [. The journal of physical chemistry letters, 10(21), 6565-6571. https://doi.org/10.1021/acs.jpclett.9b02523
Zaripov, Ruslan, et al. "Effect of the Diamagnetic Single-Crystalline Host on the Angular-Resolved Electron Nuclear Double Resonance Experiments: Case of Paramagnetic [." The journal of physical chemistry letters vol. 10,21 (2019): 6565-6571. doi: https://doi.org/10.1021/acs.jpclett.9b02523
Zaripov R, Avdoshenko S, Khairuzhdinov I, Salikhov K, Voronkova V, Weheabby S, Rüffer T, Popov A, Büchner B, Kataev V. Effect of the Diamagnetic Single-Crystalline Host on the Angular-Resolved Electron Nuclear Double Resonance Experiments: Case of Paramagnetic [. J Phys Chem Lett. 2019 Nov 07;10(21):6565-6571. doi: 10.1021/acs.jpclett.9b02523. Epub 2019 Oct 15. PMID: 31593633.
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Magnetic hysteresis in self-assembled monolayers of Dy-fullerene single molecule magnets on gold.

Nanoscale

Chen CH, Krylov DS, Avdoshenko SM, Liu F, Spree L, Westerström R, Bulbucan C, Studniarek M, Dreiser J, Wolter AUB, Büchner B, Popov AA.
PMID: 29882575
Nanoscale. 2018 Jun 21;10(24):11287-11292. doi: 10.1039/c8nr00511g.

Fullerene single molecule magnets (SMMs) DySc2N@C80 and Dy2ScN@C80 are functionalized via a 1,3-dipolar cycloaddition with surface-anchoring thioether groups. The SMM properties of Dy-fullerenes are substantially affected by the cycloaddition. Submonolayers of the physisorbed derivatives exhibit magnetic hysteresis on an...

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Chen CH, Krylov DS, Avdoshenko SM, et al. Magnetic hysteresis in self-assembled monolayers of Dy-fullerene single molecule magnets on gold. Nanoscale. 2018;10(24):11287-11292doi: 10.1039/c8nr00511g.
Chen, C. H., Krylov, D. S., Avdoshenko, S. M., Liu, F., Spree, L., Westerström, R., Bulbucan, C., Studniarek, M., Dreiser, J., Wolter, A. U. B., Büchner, B., & Popov, A. A. (2018). Magnetic hysteresis in self-assembled monolayers of Dy-fullerene single molecule magnets on gold. Nanoscale, 10(24), 11287-11292. https://doi.org/10.1039/c8nr00511g
Chen, C-H, et al. "Magnetic hysteresis in self-assembled monolayers of Dy-fullerene single molecule magnets on gold." Nanoscale vol. 10,24 (2018): 11287-11292. doi: https://doi.org/10.1039/c8nr00511g
Chen CH, Krylov DS, Avdoshenko SM, Liu F, Spree L, Westerström R, Bulbucan C, Studniarek M, Dreiser J, Wolter AUB, Büchner B, Popov AA. Magnetic hysteresis in self-assembled monolayers of Dy-fullerene single molecule magnets on gold. Nanoscale. 2018 Jun 21;10(24):11287-11292. doi: 10.1039/c8nr00511g. PMID: 29882575; PMCID: PMC6018719.
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Partial magnetic ordering in one-dimensional arrays of endofullerene single-molecule magnet peapods.

Nanoscale

Avdoshenko SM, Fritz F, Schlesier C, Kostanyan A, Dreiser J, Luysberg M, Popov AA, Meyer C, Westerström R.
PMID: 30132489
Nanoscale. 2018 Oct 04;10(38):18153-18160. doi: 10.1039/c8nr05386c.

The magnetic ordering and bistability of one-dimensional chains of endofullerene Dy2ScN@C80 single-molecule magnets (SMMs) packed inside single-walled carbon nanotubes (SWCNTs) have been studied using high-resolution transmission electron microscopy (HRTEM), X-ray magnetic circular dichroism (XMCD), and ab initio calculations. X-ray...

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Avdoshenko SM, Fritz F, Schlesier C, et al. Partial magnetic ordering in one-dimensional arrays of endofullerene single-molecule magnet peapods. Nanoscale. 2018;10(38):18153-18160doi: 10.1039/c8nr05386c.
Avdoshenko, S. M., Fritz, F., Schlesier, C., Kostanyan, A., Dreiser, J., Luysberg, M., Popov, A. A., Meyer, C., & Westerström, R. (2018). Partial magnetic ordering in one-dimensional arrays of endofullerene single-molecule magnet peapods. Nanoscale, 10(38), 18153-18160. https://doi.org/10.1039/c8nr05386c
Avdoshenko, Stanislav M, et al. "Partial magnetic ordering in one-dimensional arrays of endofullerene single-molecule magnet peapods." Nanoscale vol. 10,38 (2018): 18153-18160. doi: https://doi.org/10.1039/c8nr05386c
Avdoshenko SM, Fritz F, Schlesier C, Kostanyan A, Dreiser J, Luysberg M, Popov AA, Meyer C, Westerström R. Partial magnetic ordering in one-dimensional arrays of endofullerene single-molecule magnet peapods. Nanoscale. 2018 Oct 04;10(38):18153-18160. doi: 10.1039/c8nr05386c. PMID: 30132489; PMCID: PMC6839967.
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Metallofullerene photoswitches driven by photoinduced fullerene-to-metal electron transfer.

Chemical science

Zalibera M, Ziegs F, Schiemenz S, Dubrovin V, Lubitz W, Savitsky A, Deng SHM, Wang XB, Avdoshenko SM, Popov AA.
PMID: 34168836
Chem Sci. 2021 Apr 30;12(22):7818-7838. doi: 10.1039/d0sc07045a.

We report on the discovery and detailed exploration of the unconventional photo-switching mechanism in metallofullerenes, in which the energy of the photon absorbed by the carbon cage π-system is transformed to mechanical motion of the endohedral cluster accompanied by...

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Zalibera M, Ziegs F, Schiemenz S, et al. Metallofullerene photoswitches driven by photoinduced fullerene-to-metal electron transfer. Chem Sci. 2021;12(22):7818-7838doi: 10.1039/d0sc07045a.
Zalibera, M., Ziegs, F., Schiemenz, S., Dubrovin, V., Lubitz, W., Savitsky, A., Deng, S. H. M., Wang, X. B., Avdoshenko, S. M., & Popov, A. A. (2021). Metallofullerene photoswitches driven by photoinduced fullerene-to-metal electron transfer. Chemical science, 12(22), 7818-7838. https://doi.org/10.1039/d0sc07045a
Zalibera, Michal, et al. "Metallofullerene photoswitches driven by photoinduced fullerene-to-metal electron transfer." Chemical science vol. 12,22 (2021): 7818-7838. doi: https://doi.org/10.1039/d0sc07045a
Zalibera M, Ziegs F, Schiemenz S, Dubrovin V, Lubitz W, Savitsky A, Deng SHM, Wang XB, Avdoshenko SM, Popov AA. Metallofullerene photoswitches driven by photoinduced fullerene-to-metal electron transfer. Chem Sci. 2021 Apr 30;12(22):7818-7838. doi: 10.1039/d0sc07045a. PMID: 34168836; PMCID: PMC8188499.
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