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Showing 1 to 12 of 347 entries
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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...

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...

Directional solidification, thermo-mechanical and optical properties of (Mg(x)Ca(1-x))(3)Al(2)Si(3)O(12) glasses doped with Nd(3+) ions.

Optics express

Sola D, Conejos D, Martínez de Mendivil J, Ortega-San-Martín L, Lifante G, Peña JI.
PMID: 26480149
Opt Express. 2015 Oct 05;23(20):26356-68. doi: 10.1364/OE.23.026356.

In this work glass rods of (Mg(x)Ca(1-x))(3)Al(2)Si(3)O(12) (x = 0, 0.5 and 1) doped with 1 wt% Nd(2)O(3) were produced by the laser floating zone technique. Thermo-mechanical and spectroscopic properties have been evaluated. The three glass samples present good...

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,...

Training Guidelines for Endovascular Ischemic Stroke Intervention: An International Multi-Society Consensus Document.

AJNR. American journal of neuroradiology

Lavine SD, Cockroft K, Hoh B, Bambakidis N, Khalessi AA, Woo H, Riina H, Siddiqui A, Hirsch JA, Chong W, Rice H, Wenderoth J, Mitchell P, Coulthard A, Signh TJ, Phatorous C, Khangure M, Klurfan P, terBrugge K, Iancu D, Gunnarsson T, Jansen O, Muto M, Szikora I, Pierot L, Brouwer P, Gralla J, Renowden S, Andersson T, Fiehler J, Turjman F, White P, Januel AC, Spelle L, Kulcsar Z, Chapot R, Spelle L, Biondi A, Dima S, Taschner C, Szajner M, Krajina A, Sakai N, Matsumaru Y, Yoshimura S, Ezura M, Fujinaka T, Iihara K, Ishii A, Higashi T, Hirohata M, Hyodo A, Ito Y, Kawanishi M, Kiyosue H, Kobayashi E, Kobayashi S, Kuwayama N, Matsumoto Y, Miyachi S, Murayama Y, Nagata I, Nakahara I, Nemoto S, Niimi Y, Oishi H, Satomi J, Satow T, Sugiu K, Tanaka M, Terada T, Yamagami H, Diaz O, Lylyk P, Jayaraman MV, Patsalides A, Gandhi CD, Lee SK, Abruzzo T, Albani B, Ansari SA, Arthur AS, Baxter BW, Bulsara KR, Chen M, Delgado Almandoz JE, Fraser JF, Heck DV, Hetts SW, Hussain MS, Klucznik RP, Leslie-Mawzi TM, Mack WJ, McTaggart RA, Meyers PM, Mocco J, Prestigiacomo CJ, Pride GL, Rasmussen PA, Starke RM, Sunenshine PJ, Tarr RW, Frei DF, Ribo M, Nogueira RG, Zaidat OO, Jovin T, Linfante I, Yavagal D, Liebeskind D, Novakovic R, Pongpech S, Rodesch G, Soderman M, terBrugge K, Taylor A, Krings T, Orbach D, Biondi A, Picard L, Suh DC, Tanaka M, Zhang HQ.
PMID: 26892982
AJNR Am J Neuroradiol. 2016 Apr;37(4):E31-4. doi: 10.3174/ajnr.A4766. Epub 2016 Feb 18.

No abstract available.

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...

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.

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...

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...

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...

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...

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...

Showing 1 to 12 of 347 entries