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Planar pentacoordinate carbons in CBe5(4-) derivatives.

Physical chemistry chemical physics : PCCP

Grande-Aztatzi R, Cabellos JL, Islas R, Infante I, Mercero JM, Restrepo A, Merino G.
PMID: 25585940
Phys Chem Chem Phys. 2015 Feb 14;17(6):4620-4. doi: 10.1039/c4cp05659k.

The potential energy surfaces of a series of clusters with formula CBe5Lin(n-4) (n = 1 to 5) have been systematically explored. Our computations show that the lithium cations preserve the CBe5(4-) pentagon, such that the global minimum structure for...

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Grande-Aztatzi R, Cabellos JL, Islas R, et al. Planar pentacoordinate carbons in CBe5(4-) derivatives. Phys Chem Chem Phys. 2015;17(6):4620-4doi: 10.1039/c4cp05659k.
Grande-Aztatzi, R., Cabellos, J. L., Islas, R., Infante, I., Mercero, J. M., Restrepo, A., & Merino, G. (2015). Planar pentacoordinate carbons in CBe5(4-) derivatives. Physical chemistry chemical physics : PCCP, 17(6), 4620-4. https://doi.org/10.1039/c4cp05659k
Grande-Aztatzi, Rafael, et al. "Planar pentacoordinate carbons in CBe5(4-) derivatives." Physical chemistry chemical physics : PCCP vol. 17,6 (2015): 4620-4. doi: https://doi.org/10.1039/c4cp05659k
Grande-Aztatzi R, Cabellos JL, Islas R, Infante I, Mercero JM, Restrepo A, Merino G. Planar pentacoordinate carbons in CBe5(4-) derivatives. Phys Chem Chem Phys. 2015 Feb 14;17(6):4620-4. doi: 10.1039/c4cp05659k. PMID: 25585940.
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Electrochemical control over photoinduced electron transfer and trapping in CdSe-CdTe quantum-dot solids.

ACS nano

Boehme SC, Walvis TA, Infante I, Grozema FC, Vanmaekelbergh D, Siebbeles LD, Houtepen AJ.
PMID: 24883930
ACS Nano. 2014 Jul 22;8(7):7067-77. doi: 10.1021/nn501985e. Epub 2014 Jun 05.

Understanding and controlling charge transfer between different kinds of colloidal quantum dots (QDs) is important for devices such as light-emitting diodes and solar cells and for thermoelectric applications. Here we study photoinduced electron transfer between CdTe and CdSe QDs...

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Boehme SC, Walvis TA, Infante I, et al. Electrochemical control over photoinduced electron transfer and trapping in CdSe-CdTe quantum-dot solids. ACS Nano. 2014;8(7):7067-77doi: 10.1021/nn501985e.
Boehme, S. C., Walvis, T. A., Infante, I., Grozema, F. C., Vanmaekelbergh, D., Siebbeles, L. D., & Houtepen, A. J. (2014). Electrochemical control over photoinduced electron transfer and trapping in CdSe-CdTe quantum-dot solids. ACS nano, 8(7), 7067-77. https://doi.org/10.1021/nn501985e
Boehme, Simon C, et al. "Electrochemical control over photoinduced electron transfer and trapping in CdSe-CdTe quantum-dot solids." ACS nano vol. 8,7 (2014): 7067-77. doi: https://doi.org/10.1021/nn501985e
Boehme SC, Walvis TA, Infante I, Grozema FC, Vanmaekelbergh D, Siebbeles LD, Houtepen AJ. Electrochemical control over photoinduced electron transfer and trapping in CdSe-CdTe quantum-dot solids. ACS Nano. 2014 Jul 22;8(7):7067-77. doi: 10.1021/nn501985e. Epub 2014 Jun 05. PMID: 24883930.
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Giant Optical Polarization Rotation Induced by Spin-Orbit Coupling in Polarons.

Physical review letters

Casals B, Cichelero R, García Fernández P, Junquera J, Pesquera D, Campoy-Quiles M, Infante IC, Sánchez F, Fontcuberta J, Herranz G.
PMID: 27447517
Phys Rev Lett. 2016 Jul 08;117(2):026401. doi: 10.1103/PhysRevLett.117.026401. Epub 2016 Jul 07.

We have uncovered a giant gyrotropic magneto-optical response for doped ferromagnetic manganite La_{2/3}Ca_{1/3}MnO_{3} around the near room-temperature paramagnetic-to-ferromagnetic transition. At odds with current wisdom, where this response is usually assumed to be fundamentally fixed by the electronic band structure,...

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Casals B, Cichelero R, García Fernández P, et al. Giant Optical Polarization Rotation Induced by Spin-Orbit Coupling in Polarons. Phys Rev Lett. 2016;117(2):026401doi: 10.1103/PhysRevLett.117.026401.
Casals, B., Cichelero, R., García Fernández, P., Junquera, J., Pesquera, D., Campoy-Quiles, M., Infante, I. C., Sánchez, F., Fontcuberta, J., & Herranz, G. (2016). Giant Optical Polarization Rotation Induced by Spin-Orbit Coupling in Polarons. Physical review letters, 117(2), 026401. https://doi.org/10.1103/PhysRevLett.117.026401
Casals, Blai, et al. "Giant Optical Polarization Rotation Induced by Spin-Orbit Coupling in Polarons." Physical review letters vol. 117,2 (2016): 026401. doi: https://doi.org/10.1103/PhysRevLett.117.026401
Casals B, Cichelero R, García Fernández P, Junquera J, Pesquera D, Campoy-Quiles M, Infante IC, Sánchez F, Fontcuberta J, Herranz G. Giant Optical Polarization Rotation Induced by Spin-Orbit Coupling in Polarons. Phys Rev Lett. 2016 Jul 08;117(2):026401. doi: 10.1103/PhysRevLett.117.026401. Epub 2016 Jul 07. PMID: 27447517.
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Theoretical study of the electronic spectra of neutral and cationic NpO and NpO2.

The Journal of chemical physics

Kovács A, Infante I.
PMID: 26298132
J Chem Phys. 2015 Aug 21;143(7):074305. doi: 10.1063/1.4928588.

The electronic spectra of neutral NpO and NpO2 as well as of their mono- (NpO(+), NpO2(+)) and dications (NpO(2+), NpO2(2+)) were studied using multiconfigurational relativistic quantum chemical calculations at the complete active space self-consistent field/CASPT2 level of theory taking...

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Kovács A, Infante I. Theoretical study of the electronic spectra of neutral and cationic NpO and NpO2. J Chem Phys. 2015;143(7):074305doi: 10.1063/1.4928588.
Kovács, A., & Infante, I. (2015). Theoretical study of the electronic spectra of neutral and cationic NpO and NpO2. The Journal of chemical physics, 143(7), 074305. https://doi.org/10.1063/1.4928588
Kovács, Attila, and Infante, Ivan. "Theoretical study of the electronic spectra of neutral and cationic NpO and NpO2." The Journal of chemical physics vol. 143,7 (2015): 074305. doi: https://doi.org/10.1063/1.4928588
Kovács A, Infante I. Theoretical study of the electronic spectra of neutral and cationic NpO and NpO2. J Chem Phys. 2015 Aug 21;143(7):074305. doi: 10.1063/1.4928588. PMID: 26298132.
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Quantum chemical calculations and experimental investigations of molecular actinide oxides.

Chemical reviews

Kovács A, Konings RJ, Gibson JK, Infante I, Gagliardi L.
PMID: 25679237
Chem Rev. 2015 Feb 25;115(4):1725-59. doi: 10.1021/cr500426s. Epub 2015 Feb 13.

No abstract available.

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Kovács A, Konings RJ, Gibson JK, et al. Quantum chemical calculations and experimental investigations of molecular actinide oxides. Chem Rev. 2015;115(4):1725-59doi: 10.1021/cr500426s.
Kovács, A., Konings, R. J., Gibson, J. K., Infante, I., & Gagliardi, L. (2015). Quantum chemical calculations and experimental investigations of molecular actinide oxides. Chemical reviews, 115(4), 1725-59. https://doi.org/10.1021/cr500426s
Kovács, Attila, et al. "Quantum chemical calculations and experimental investigations of molecular actinide oxides." Chemical reviews vol. 115,4 (2015): 1725-59. doi: https://doi.org/10.1021/cr500426s
Kovács A, Konings RJ, Gibson JK, Infante I, Gagliardi L. Quantum chemical calculations and experimental investigations of molecular actinide oxides. Chem Rev. 2015 Feb 25;115(4):1725-59. doi: 10.1021/cr500426s. Epub 2015 Feb 13. PMID: 25679237.
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A DFT/TDDFT study on the optoelectronic properties of the amine-capped magic (CdSe)13 nanocluster.

Physical chemistry chemical physics : PCCP

Azpiroz JM, Matxain JM, Infante I, Lopez X, Ugalde JM.
PMID: 23712668
Phys Chem Chem Phys. 2013 Jul 14;15(26):10996-1005. doi: 10.1039/c3cp51687c. Epub 2013 May 28.

Motivated by the recent experiments by Wang et al. (Angew. Chem., Int. Ed. 2012, 51, 6154-6157), in which the alkylamine-capped magic-size (CdSe)13 has been isolated for the first time, we report on the computational modeling of the putative low-lying...

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Azpiroz JM, Matxain JM, Infante I, et al. A DFT/TDDFT study on the optoelectronic properties of the amine-capped magic (CdSe)13 nanocluster. Phys Chem Chem Phys. 2013;15(26):10996-1005doi: 10.1039/c3cp51687c.
Azpiroz, J. M., Matxain, J. M., Infante, I., Lopez, X., & Ugalde, J. M. (2013). A DFT/TDDFT study on the optoelectronic properties of the amine-capped magic (CdSe)13 nanocluster. Physical chemistry chemical physics : PCCP, 15(26), 10996-1005. https://doi.org/10.1039/c3cp51687c
Azpiroz, Jon M, et al. "A DFT/TDDFT study on the optoelectronic properties of the amine-capped magic (CdSe)13 nanocluster." Physical chemistry chemical physics : PCCP vol. 15,26 (2013): 10996-1005. doi: https://doi.org/10.1039/c3cp51687c
Azpiroz JM, Matxain JM, Infante I, Lopez X, Ugalde JM. A DFT/TDDFT study on the optoelectronic properties of the amine-capped magic (CdSe)13 nanocluster. Phys Chem Chem Phys. 2013 Jul 14;15(26):10996-1005. doi: 10.1039/c3cp51687c. Epub 2013 May 28. PMID: 23712668.
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On the performance of the intermediate Hamiltonian Fock-space coupled-cluster method on linear triatomic molecules: The electronic spectra of NpO2+, NpO2(2+), and PuO2(2+).

The Journal of chemical physics

Infante I, Gomes AS, Visscher L.
PMID: 16942333
J Chem Phys. 2006 Aug 21;125(7):074301. doi: 10.1063/1.2244564.

In this paper we explore the use of the novel relativistic intermediate Hamiltonian Fock-space coupled-cluster method in the calculation of the electronic spectrum for small actinyl ions (NpO2+, NpO2(2+), and PuO2(2+)). It is established that the method, in combination...

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Infante I, Gomes AS, Visscher L. On the performance of the intermediate Hamiltonian Fock-space coupled-cluster method on linear triatomic molecules: The electronic spectra of NpO2+, NpO2(2+), and PuO2(2+). J Chem Phys. 2006;125(7):074301doi: 10.1063/1.2244564.
Infante, I., Gomes, A. S., & Visscher, L. (2006). On the performance of the intermediate Hamiltonian Fock-space coupled-cluster method on linear triatomic molecules: The electronic spectra of NpO2+, NpO2(2+), and PuO2(2+). The Journal of chemical physics, 125(7), 074301. https://doi.org/10.1063/1.2244564
Infante, Ivan, et al. "On the performance of the intermediate Hamiltonian Fock-space coupled-cluster method on linear triatomic molecules: The electronic spectra of NpO2+, NpO2(2+), and PuO2(2+)." The Journal of chemical physics vol. 125,7 (2006): 074301. doi: https://doi.org/10.1063/1.2244564
Infante I, Gomes AS, Visscher L. On the performance of the intermediate Hamiltonian Fock-space coupled-cluster method on linear triatomic molecules: The electronic spectra of NpO2+, NpO2(2+), and PuO2(2+). J Chem Phys. 2006 Aug 21;125(7):074301. doi: 10.1063/1.2244564. PMID: 16942333.
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Investigation of the micellization process of single and gemini surfactants from arginine by SAXS, NMR self-diffusion, and light scattering.

The journal of physical chemistry. B

Pérez L, Pinazo A, Infante MR, Pons R.
PMID: 17824636
J Phys Chem B. 2007 Oct 04;111(39):11379-87. doi: 10.1021/jp071121p. Epub 2007 Sep 07.

We have investigated the aggregates formed by gemini and single-chain cationic surfactants with arginine head groups in dilute solutions by combining SAXS, static and dynamic light scattering, and PGSE NMR techniques. SAXS and NMR spectroscopy indicate that the single-chain...

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Pérez L, Pinazo A, Infante MR, et al. Investigation of the micellization process of single and gemini surfactants from arginine by SAXS, NMR self-diffusion, and light scattering. J Phys Chem B. 2007;111(39):11379-87doi: 10.1021/jp071121p.
Pérez, L., Pinazo, A., Infante, M. R., & Pons, R. (2007). Investigation of the micellization process of single and gemini surfactants from arginine by SAXS, NMR self-diffusion, and light scattering. The journal of physical chemistry. B, 111(39), 11379-87. https://doi.org/10.1021/jp071121p
Pérez, Lourdes, et al. "Investigation of the micellization process of single and gemini surfactants from arginine by SAXS, NMR self-diffusion, and light scattering." The journal of physical chemistry. B vol. 111,39 (2007): 11379-87. doi: https://doi.org/10.1021/jp071121p
Pérez L, Pinazo A, Infante MR, Pons R. Investigation of the micellization process of single and gemini surfactants from arginine by SAXS, NMR self-diffusion, and light scattering. J Phys Chem B. 2007 Oct 04;111(39):11379-87. doi: 10.1021/jp071121p. Epub 2007 Sep 07. PMID: 17824636.
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On the nature of actinide- and lanthanide-metal bonds in heterobimetallic compounds.

Chemistry (Weinheim an der Bergstrasse, Germany)

Vlaisavljevich B, Miró P, Cramer CJ, Gagliardi L, Infante I, Liddle ST.
PMID: 21714020
Chemistry. 2011 Jul 18;17(30):8424-33. doi: 10.1002/chem.201100774. Epub 2011 Jun 28.

Eleven experimentally characterized complexes containing heterobimetallic bonds between elements of the f-block and other elements were examined by quantum chemical methods: [(η(5)-C(5)H(5))(2)(THF)LuRu(η(5)-C(5)H(5))(CO)(2)], [(η(5)-C(5)Me(5))(2)(I)ThRu(η(5)-C(5)H(5))(CO)(2)], [(η(5)-C(5)H(5))(2)YRe(η(5)-C(5)H(5))(2)], [{N(CH(2)CH(2)NSiMe(3))(3)}URe(η(5)-C(5)H(5))(2)], [Y{Ga(NArCh)(2)}{C(PPh(2)NSiH(3))(2)}(CH(3)OCH(3))(2)], [{N(CH(2)CH(2)NSiMe(3))(3)}U{Ga(NArCH)(2)}(THF)], [(η(5)-C(5)H(5))(3)UGa(η(5)-C(5)Me(5))], [Yb(η(5)-C(5)H(5)){Si(SiMe(3))(3)(THF)(2)}], [(η(5)-C(5)H(5))(3)U(SnPh(3))], [(η(5)-C(5)H(5))(3)U(SiPh(3))], and (Ph[Me]N)(3)USi(SiMe(3))(3). Geometries in good agreement with experiment...

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Vlaisavljevich B, Miró P, Cramer CJ, et al. On the nature of actinide- and lanthanide-metal bonds in heterobimetallic compounds. Chemistry. 2011;17(30):8424-33doi: 10.1002/chem.201100774.
Vlaisavljevich, B., Miró, P., Cramer, C. J., Gagliardi, L., Infante, I., & Liddle, S. T. (2011). On the nature of actinide- and lanthanide-metal bonds in heterobimetallic compounds. Chemistry (Weinheim an der Bergstrasse, Germany), 17(30), 8424-33. https://doi.org/10.1002/chem.201100774
Vlaisavljevich, Bess, et al. "On the nature of actinide- and lanthanide-metal bonds in heterobimetallic compounds." Chemistry (Weinheim an der Bergstrasse, Germany) vol. 17,30 (2011): 8424-33. doi: https://doi.org/10.1002/chem.201100774
Vlaisavljevich B, Miró P, Cramer CJ, Gagliardi L, Infante I, Liddle ST. On the nature of actinide- and lanthanide-metal bonds in heterobimetallic compounds. Chemistry. 2011 Jul 18;17(30):8424-33. doi: 10.1002/chem.201100774. Epub 2011 Jun 28. PMID: 21714020.
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Binding motifs for lanthanide hydrides: a combined experimental and theoretical study of the MH(x)(H2)(y) species (M = La-Gd; x = 1-4; y = 0-6).

The journal of physical chemistry. A

Infante I, Gagliardi L, Wang X, Andrews L.
PMID: 19281145
J Phys Chem A. 2009 Mar 19;113(11):2446-55. doi: 10.1021/jp8099658.

The results of a combined spectroscopic and computational study of lanthanide hydrides with the general formula MH(x)(H(2))(y), where M = La, Ce, Pr, Nd, Sm, Eu, and Gd, x = 1-4, and y = 0-6 are reported. To understand...

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Infante I, Gagliardi L, Wang X, et al. Binding motifs for lanthanide hydrides: a combined experimental and theoretical study of the MH(x)(H2)(y) species (M = La-Gd; x = 1-4; y = 0-6). J Phys Chem A. 2009;113(11):2446-55doi: 10.1021/jp8099658.
Infante, I., Gagliardi, L., Wang, X., & Andrews, L. (2009). Binding motifs for lanthanide hydrides: a combined experimental and theoretical study of the MH(x)(H2)(y) species (M = La-Gd; x = 1-4; y = 0-6). The journal of physical chemistry. A, 113(11), 2446-55. https://doi.org/10.1021/jp8099658
Infante, Ivan, et al. "Binding motifs for lanthanide hydrides: a combined experimental and theoretical study of the MH(x)(H2)(y) species (M = La-Gd; x = 1-4; y = 0-6)." The journal of physical chemistry. A vol. 113,11 (2009): 2446-55. doi: https://doi.org/10.1021/jp8099658
Infante I, Gagliardi L, Wang X, Andrews L. Binding motifs for lanthanide hydrides: a combined experimental and theoretical study of the MH(x)(H2)(y) species (M = La-Gd; x = 1-4; y = 0-6). J Phys Chem A. 2009 Mar 19;113(11):2446-55. doi: 10.1021/jp8099658. PMID: 19281145.
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Steady State Condition in the Measurement of VO2and VCO2by Indirect Calorimetry.

Conference proceedings : ... Annual International Conference of the IEEE Engineering in Medicine and Biology Society. IEEE Engineering in Medicine and Biology Society. Annual Conference

Cadena M, Sacristan E, Infante O, Escalante B, Rodriguez F.
PMID: 17282084
Conf Proc IEEE Eng Med Biol Soc. 2005;2005:7773-6. doi: 10.1109/IEMBS.2005.1616315.

Resting Metabolic Rate (RMR) is computed using VO2and VCO2short time 15-minute window measurement with Indirect Calorimetry (IC) instruments designed with mixing chamber. Steady state condition using a 10% variation coefficient criteria is the main objective to achieve metabolic long...

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Cadena M, Sacristan E, Infante O, et al. Steady State Condition in the Measurement of VO2and VCO2by Indirect Calorimetry. Conf Proc IEEE Eng Med Biol Soc. 2005;2005:7773-6doi: 10.1109/IEMBS.2005.1616315.
Cadena, M., Sacristan, E., Infante, O., Escalante, B., & Rodriguez, F. (2005). Steady State Condition in the Measurement of VO2and VCO2by Indirect Calorimetry. Conference proceedings : ... Annual International Conference of the IEEE Engineering in Medicine and Biology Society. IEEE Engineering in Medicine and Biology Society. Annual Conference, 20057773-6. https://doi.org/10.1109/IEMBS.2005.1616315
Cadena, M, et al. "Steady State Condition in the Measurement of VO2and VCO2by Indirect Calorimetry." Conference proceedings : ... Annual International Conference of the IEEE Engineering in Medicine and Biology Society. IEEE Engineering in Medicine and Biology Society. Annual Conference vol. 2005 (2005): 7773-6. doi: https://doi.org/10.1109/IEMBS.2005.1616315
Cadena M, Sacristan E, Infante O, Escalante B, Rodriguez F. Steady State Condition in the Measurement of VO2and VCO2by Indirect Calorimetry. Conf Proc IEEE Eng Med Biol Soc. 2005;2005:7773-6. doi: 10.1109/IEMBS.2005.1616315. PMID: 17282084.
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Hemodynamic performance in-vivo of a new ventricular assist device.

Conference proceedings : ... Annual International Conference of the IEEE Engineering in Medicine and Biology Society. IEEE Engineering in Medicine and Biology Society. Annual Conference

Corona F, Sacristan E, Barragan R, Martinez H, Infante O, Molina J, Lespron C, Catrip J, Tena C, Graullera V, Gorzelewski A, Calderon M, Hernandez A, Escobedo C.
PMID: 17282197
Conf Proc IEEE Eng Med Biol Soc. 2005;2006:394-7. doi: 10.1109/IEMBS.2005.1616428.

Nowadays, circulatory support has become a common practice in medicine and a standard in the treatments of Cardio Vascular Disease (CVD). A new Pneumatic Ventricular Assist Device (VAD) has been developed in México City. This paper shows the first...

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Corona F, Sacristan E, Barragan R, et al. Hemodynamic performance in-vivo of a new ventricular assist device. Conf Proc IEEE Eng Med Biol Soc. 2005;2006:394-7doi: 10.1109/IEMBS.2005.1616428.
Corona, F., Sacristan, E., Barragan, R., Martinez, H., Infante, O., Molina, J., Lespron, C., Catrip, J., Tena, C., Graullera, V., Gorzelewski, A., Calderon, M., Hernandez, A., & Escobedo, C. (2005). Hemodynamic performance in-vivo of a new ventricular assist device. Conference proceedings : ... Annual International Conference of the IEEE Engineering in Medicine and Biology Society. IEEE Engineering in Medicine and Biology Society. Annual Conference, 2006394-7. https://doi.org/10.1109/IEMBS.2005.1616428
Corona, F, et al. "Hemodynamic performance in-vivo of a new ventricular assist device." Conference proceedings : ... Annual International Conference of the IEEE Engineering in Medicine and Biology Society. IEEE Engineering in Medicine and Biology Society. Annual Conference vol. 2006 (2005): 394-7. doi: https://doi.org/10.1109/IEMBS.2005.1616428
Corona F, Sacristan E, Barragan R, Martinez H, Infante O, Molina J, Lespron C, Catrip J, Tena C, Graullera V, Gorzelewski A, Calderon M, Hernandez A, Escobedo C. Hemodynamic performance in-vivo of a new ventricular assist device. Conf Proc IEEE Eng Med Biol Soc. 2005;2006:394-7. doi: 10.1109/IEMBS.2005.1616428. PMID: 17282197.
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