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Analytic second nuclear derivatives of Hartree-Fock and DFT using multi-resolution analysis.

The Journal of chemical physics

Bischoff FA.
PMID: 28388127
J Chem Phys. 2017 Mar 28;146(12):124126. doi: 10.1063/1.4978957.

We present the formalism, implementation, and numerical results for the computation of second derivatives with respect to nuclear displacements of molecules in the formalism of multi-resolution analysis. The highly singular nuclear potentials are partially regularized to improve the numerical...

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Bischoff FA. Analytic second nuclear derivatives of Hartree-Fock and DFT using multi-resolution analysis. J Chem Phys. 2017;146(12):124126doi: 10.1063/1.4978957.
Bischoff, F. A. (2017). Analytic second nuclear derivatives of Hartree-Fock and DFT using multi-resolution analysis. The Journal of chemical physics, 146(12), 124126. https://doi.org/10.1063/1.4978957
Bischoff, Florian A. "Analytic second nuclear derivatives of Hartree-Fock and DFT using multi-resolution analysis." The Journal of chemical physics vol. 146,12 (2017): 124126. doi: https://doi.org/10.1063/1.4978957
Bischoff FA. Analytic second nuclear derivatives of Hartree-Fock and DFT using multi-resolution analysis. J Chem Phys. 2017 Mar 28;146(12):124126. doi: 10.1063/1.4978957. PMID: 28388127.
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Dissociative Water Adsorption by Al.

The journal of physical chemistry letters

Fagiani MR, Song X, Debnath S, Gewinner S, Schöllkopf W, Asmis KR, Bischoff FA, Müller F, Sauer J.
PMID: 28262025
J Phys Chem Lett. 2017 Mar 16;8(6):1272-1277. doi: 10.1021/acs.jpclett.7b00273. Epub 2017 Mar 06.

We use cryogenic ion trap vibrational spectroscopy in combination with density functional theory (DFT) to study the adsorption of up to four water molecules on Al

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Fagiani MR, Song X, Debnath S, et al. Dissociative Water Adsorption by Al. J Phys Chem Lett. 2017;8(6):1272-1277doi: 10.1021/acs.jpclett.7b00273.
Fagiani, M. R., Song, X., Debnath, S., Gewinner, S., Schöllkopf, W., Asmis, K. R., Bischoff, F. A., Müller, F., & Sauer, J. (2017). Dissociative Water Adsorption by Al. The journal of physical chemistry letters, 8(6), 1272-1277. https://doi.org/10.1021/acs.jpclett.7b00273
Fagiani, Matias R, et al. "Dissociative Water Adsorption by Al." The journal of physical chemistry letters vol. 8,6 (2017): 1272-1277. doi: https://doi.org/10.1021/acs.jpclett.7b00273
Fagiani MR, Song X, Debnath S, Gewinner S, Schöllkopf W, Asmis KR, Bischoff FA, Müller F, Sauer J. Dissociative Water Adsorption by Al. J Phys Chem Lett. 2017 Mar 16;8(6):1272-1277. doi: 10.1021/acs.jpclett.7b00273. Epub 2017 Mar 06. PMID: 28262025.
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Focused Echocardiography in Life Support: The Subcostal Window : What the Surgeon Should Know for Critical Care Applications.

European journal of trauma and emergency surgery : official publication of the European Trauma Society

Breitkreutz R, Walcher F, Ilper H, Seeger FH, Price S, Via G, Steiger H.
PMID: 26815049
Eur J Trauma Emerg Surg. 2009 Aug;35(4):347. doi: 10.1007/s00068-009-9093-1. Epub 2009 Jul 15.

CONTEXT: Focused echocardiography evaluation in life support (FEEL) for emergency and critical caremedicine is an innovative approach to introducing limited-in-scope echocardiography in a timely fashion into periresuscitation care. FEEL is an advanced life support-conformed concept and a simple procedure...

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Breitkreutz R, Walcher F, Ilper H, et al. Focused Echocardiography in Life Support: The Subcostal Window : What the Surgeon Should Know for Critical Care Applications. Eur J Trauma Emerg Surg. 2009;35(4):347doi: 10.1007/s00068-009-9093-1.
Breitkreutz, R., Walcher, F., Ilper, H., Seeger, F. H., Price, S., Via, G., & Steiger, H. (2009). Focused Echocardiography in Life Support: The Subcostal Window : What the Surgeon Should Know for Critical Care Applications. European journal of trauma and emergency surgery : official publication of the European Trauma Society, 35(4), 347. https://doi.org/10.1007/s00068-009-9093-1
Breitkreutz, Raoul, et al. "Focused Echocardiography in Life Support: The Subcostal Window : What the Surgeon Should Know for Critical Care Applications." European journal of trauma and emergency surgery : official publication of the European Trauma Society vol. 35,4 (2009): 347. doi: https://doi.org/10.1007/s00068-009-9093-1
Breitkreutz R, Walcher F, Ilper H, Seeger FH, Price S, Via G, Steiger H. Focused Echocardiography in Life Support: The Subcostal Window : What the Surgeon Should Know for Critical Care Applications. Eur J Trauma Emerg Surg. 2009 Aug;35(4):347. doi: 10.1007/s00068-009-9093-1. Epub 2009 Jul 15. PMID: 26815049.
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Exploring Solvation Effects in Ligand-Exchange Reactions via Static and Dynamic Methods.

Journal of chemical theory and computation

Hodel FH, Deglmann P, Luber S.
PMID: 28609105
J Chem Theory Comput. 2017 Jul 11;13(7):3348-3358. doi: 10.1021/acs.jctc.7b00214. Epub 2017 Jun 13.

We investigate ligand-exchange reactions of a biomimetic Co(II)-based heterocubane complex in aqueous solution by means of various approaches for consideration of solvent effects. Static calculations based on geometry optimizations carried out in vacuum, with solvent continuum models, or with...

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Hodel FH, Deglmann P, Luber S. Exploring Solvation Effects in Ligand-Exchange Reactions via Static and Dynamic Methods. J Chem Theory Comput. 2017;13(7):3348-3358doi: 10.1021/acs.jctc.7b00214.
Hodel, F. H., Deglmann, P., & Luber, S. (2017). Exploring Solvation Effects in Ligand-Exchange Reactions via Static and Dynamic Methods. Journal of chemical theory and computation, 13(7), 3348-3358. https://doi.org/10.1021/acs.jctc.7b00214
Hodel, Florian H, et al. "Exploring Solvation Effects in Ligand-Exchange Reactions via Static and Dynamic Methods." Journal of chemical theory and computation vol. 13,7 (2017): 3348-3358. doi: https://doi.org/10.1021/acs.jctc.7b00214
Hodel FH, Deglmann P, Luber S. Exploring Solvation Effects in Ligand-Exchange Reactions via Static and Dynamic Methods. J Chem Theory Comput. 2017 Jul 11;13(7):3348-3358. doi: 10.1021/acs.jctc.7b00214. Epub 2017 Jun 13. PMID: 28609105.
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Gait Is Associated with Cognitive Flexibility: A Dual-Tasking Study in Healthy Older People.

Frontiers in aging neuroscience

Hobert MA, Meyer SI, Hasmann SE, Metzger FG, Suenkel U, Eschweiler GW, Berg D, Maetzler W.
PMID: 28596731
Front Aging Neurosci. 2017 May 24;9:154. doi: 10.3389/fnagi.2017.00154. eCollection 2017.

No abstract available.

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Hobert MA, Meyer SI, Hasmann SE, et al. Gait Is Associated with Cognitive Flexibility: A Dual-Tasking Study in Healthy Older People. Front Aging Neurosci. 2017;9:154doi: 10.3389/fnagi.2017.00154.
Hobert, M. A., Meyer, S. I., Hasmann, S. E., Metzger, F. G., Suenkel, U., Eschweiler, G. W., Berg, D., & Maetzler, W. (2017). Gait Is Associated with Cognitive Flexibility: A Dual-Tasking Study in Healthy Older People. Frontiers in aging neuroscience, 9154. https://doi.org/10.3389/fnagi.2017.00154
Hobert, Markus A, et al. "Gait Is Associated with Cognitive Flexibility: A Dual-Tasking Study in Healthy Older People." Frontiers in aging neuroscience vol. 9 (2017): 154. doi: https://doi.org/10.3389/fnagi.2017.00154
Hobert MA, Meyer SI, Hasmann SE, Metzger FG, Suenkel U, Eschweiler GW, Berg D, Maetzler W. Gait Is Associated with Cognitive Flexibility: A Dual-Tasking Study in Healthy Older People. Front Aging Neurosci. 2017 May 24;9:154. doi: 10.3389/fnagi.2017.00154. eCollection 2017. PMID: 28596731; PMCID: PMC5442228.
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Prospects and challenges for the conservation of farm animal genomic resources, 2015-2025.

Frontiers in genetics

Bruford MW, Ginja C, Hoffmann I, Joost S, Orozco-terWengel P, Alberto FJ, Amaral AJ, Barbato M, Biscarini F, Colli L, Costa M, Curik I, Duruz S, Ferenčaković M, Fischer D, Fitak R, Groeneveld LF, Hall SJ, Hanotte O, Hassan FU, Helsen P, Iacolina L, Kantanen J, Leempoel K, Lenstra JA, Ajmone-Marsan P, Masembe C, Megens HJ, Miele M, Neuditschko M, Nicolazzi EL, Pompanon F, Roosen J, Sevane N, Smetko A, Štambuk A, Streeter I, Stucki S, Supakorn C, Telo Da Gama L, Tixier-Boichard M, Wegmann D, Zhan X.
PMID: 26539210
Front Genet. 2015 Oct 21;6:314. doi: 10.3389/fgene.2015.00314. eCollection 2015.

Livestock conservation practice is changing rapidly in light of policy developments, climate change and diversifying market demands. The last decade has seen a step change in technology and analytical approaches available to define, manage and conserve Farm Animal Genomic...

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Bruford MW, Ginja C, Hoffmann I, et al. Prospects and challenges for the conservation of farm animal genomic resources, 2015-2025. Front Genet. 2015;6:314doi: 10.3389/fgene.2015.00314.
Bruford, M. W., Ginja, C., Hoffmann, I., Joost, S., Orozco-terWengel, P., Alberto, F. J., Amaral, A. J., Barbato, M., Biscarini, F., Colli, L., Costa, M., Curik, I., Duruz, S., Ferenčaković, M., Fischer, D., Fitak, R., Groeneveld, L. F., Hall, S. J., Hanotte, O., Hassan, F. U., Helsen, P., Iacolina, L., Kantanen, J., Leempoel, K., Lenstra, J. A., Ajmone-Marsan, P., Masembe, C., Megens, H. J., Miele, M., Neuditschko, M., Nicolazzi, E. L., Pompanon, F., Roosen, J., Sevane, N., Smetko, A., Štambuk, A., Streeter, I., Stucki, S., Supakorn, C., Telo Da Gama, L., Tixier-Boichard, M., Wegmann, D., & Zhan, X. (2015). Prospects and challenges for the conservation of farm animal genomic resources, 2015-2025. Frontiers in genetics, 6314. https://doi.org/10.3389/fgene.2015.00314
Bruford, Michael W, et al. "Prospects and challenges for the conservation of farm animal genomic resources, 2015-2025." Frontiers in genetics vol. 6 (2015): 314. doi: https://doi.org/10.3389/fgene.2015.00314
Bruford MW, Ginja C, Hoffmann I, Joost S, Orozco-terWengel P, Alberto FJ, Amaral AJ, Barbato M, Biscarini F, Colli L, Costa M, Curik I, Duruz S, Ferenčaković M, Fischer D, Fitak R, Groeneveld LF, Hall SJ, Hanotte O, Hassan FU, Helsen P, Iacolina L, Kantanen J, Leempoel K, Lenstra JA, Ajmone-Marsan P, Masembe C, Megens HJ, Miele M, Neuditschko M, Nicolazzi EL, Pompanon F, Roosen J, Sevane N, Smetko A, Štambuk A, Streeter I, Stucki S, Supakorn C, Telo Da Gama L, Tixier-Boichard M, Wegmann D, Zhan X. Prospects and challenges for the conservation of farm animal genomic resources, 2015-2025. Front Genet. 2015 Oct 21;6:314. doi: 10.3389/fgene.2015.00314. eCollection 2015. PMID: 26539210; PMCID: PMC4612686.
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Preferred patient-rated outcome measure in patients with femoroacetabular impingement: a comparison between selected instruments.

Journal of hip preservation surgery

Impellizzeri FM, Naal FD, Mannion AF, Leunig M.
PMID: 27011860
J Hip Preserv Surg. 2015 Aug 12;2(4):364-8. doi: 10.1093/jhps/hnv057. eCollection 2015 Dec.

The first aim of this study was to establish which questionnaire patients with femoroacetabular impingement (FAI) most often preferred out of a set of self-reported generic and region/joint-specific outcome measures. A second aim was to evaluate their preferred type...

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Impellizzeri FM, Naal FD, Mannion AF, et al. Preferred patient-rated outcome measure in patients with femoroacetabular impingement: a comparison between selected instruments. J Hip Preserv Surg. 2015;2(4):364-8doi: 10.1093/jhps/hnv057.
Impellizzeri, F. M., Naal, F. D., Mannion, A. F., & Leunig, M. (2015). Preferred patient-rated outcome measure in patients with femoroacetabular impingement: a comparison between selected instruments. Journal of hip preservation surgery, 2(4), 364-8. https://doi.org/10.1093/jhps/hnv057
Impellizzeri, Franco M, et al. "Preferred patient-rated outcome measure in patients with femoroacetabular impingement: a comparison between selected instruments." Journal of hip preservation surgery vol. 2,4 (2015): 364-8. doi: https://doi.org/10.1093/jhps/hnv057
Impellizzeri FM, Naal FD, Mannion AF, Leunig M. Preferred patient-rated outcome measure in patients with femoroacetabular impingement: a comparison between selected instruments. J Hip Preserv Surg. 2015 Aug 12;2(4):364-8. doi: 10.1093/jhps/hnv057. eCollection 2015 Dec. PMID: 27011860; PMCID: PMC4732375.
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Improving animal welfare using continuous nalbuphine infusion in a long-term rat model of sepsis.

Intensive care medicine experimental

Jeger V, Arrigo M, Hildenbrand FF, Müller D, Jirkof P, Hauffe T, Seifert B, Arras M, Spahn DR, Bettex D, Rudiger A.
PMID: 28429311
Intensive Care Med Exp. 2017 Dec;5(1):23. doi: 10.1186/s40635-017-0137-2. Epub 2017 Apr 20.

BACKGROUND: Sepsis research relies on animal models to investigate the mechanisms of the dysregulated host response to infection. Animal welfare concerns request the use of potent analgesics for the Refinement of existing sepsis models, according to the 3Rs principle....

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Jeger V, Arrigo M, Hildenbrand FF, et al. Improving animal welfare using continuous nalbuphine infusion in a long-term rat model of sepsis. Intensive Care Med Exp. 2017;5(1):23doi: 10.1186/s40635-017-0137-2.
Jeger, V., Arrigo, M., Hildenbrand, F. F., Müller, D., Jirkof, P., Hauffe, T., Seifert, B., Arras, M., Spahn, D. R., Bettex, D., & Rudiger, A. (2017). Improving animal welfare using continuous nalbuphine infusion in a long-term rat model of sepsis. Intensive care medicine experimental, 5(1), 23. https://doi.org/10.1186/s40635-017-0137-2
Jeger, Victor, et al. "Improving animal welfare using continuous nalbuphine infusion in a long-term rat model of sepsis." Intensive care medicine experimental vol. 5,1 (2017): 23. doi: https://doi.org/10.1186/s40635-017-0137-2
Jeger V, Arrigo M, Hildenbrand FF, Müller D, Jirkof P, Hauffe T, Seifert B, Arras M, Spahn DR, Bettex D, Rudiger A. Improving animal welfare using continuous nalbuphine infusion in a long-term rat model of sepsis. Intensive Care Med Exp. 2017 Dec;5(1):23. doi: 10.1186/s40635-017-0137-2. Epub 2017 Apr 20. PMID: 28429311; PMCID: PMC5399012.
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Role of patient and tumor characteristics in sentinel lymph node metastasis in patients with luminal early breast cancer: an observational study.

SpringerPlus

La Verde N, Biagioli E, Gerardi C, Cordovana A, Casiraghi C, Floriani I, Bernardin E, Farina G, Di Cosimo S, Dazzani MC, Gherardi G.
PMID: 26885467
Springerplus. 2016 Feb 03;5:114. doi: 10.1186/s40064-016-1720-9. eCollection 2016.

Predicting the risk of sentinel lymph node (SLN) metastasis is important for clinical decision-making in the setting of early breast cancer (EBC). This study is aimed to identify tumor and patient characteristics that influenced the SLN metastatic involvement, with...

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La Verde N, Biagioli E, Gerardi C, et al. Role of patient and tumor characteristics in sentinel lymph node metastasis in patients with luminal early breast cancer: an observational study. Springerplus. 2016;5:114doi: 10.1186/s40064-016-1720-9.
La Verde, N., Biagioli, E., Gerardi, C., Cordovana, A., Casiraghi, C., Floriani, I., Bernardin, E., Farina, G., Di Cosimo, S., Dazzani, M. C., & Gherardi, G. (2016). Role of patient and tumor characteristics in sentinel lymph node metastasis in patients with luminal early breast cancer: an observational study. SpringerPlus, 5114. https://doi.org/10.1186/s40064-016-1720-9
La Verde, Nicla, et al. "Role of patient and tumor characteristics in sentinel lymph node metastasis in patients with luminal early breast cancer: an observational study." SpringerPlus vol. 5 (2016): 114. doi: https://doi.org/10.1186/s40064-016-1720-9
La Verde N, Biagioli E, Gerardi C, Cordovana A, Casiraghi C, Floriani I, Bernardin E, Farina G, Di Cosimo S, Dazzani MC, Gherardi G. Role of patient and tumor characteristics in sentinel lymph node metastasis in patients with luminal early breast cancer: an observational study. Springerplus. 2016 Feb 03;5:114. doi: 10.1186/s40064-016-1720-9. eCollection 2016. PMID: 26885467; PMCID: PMC4740469.
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Intake of silica nanoparticles by giant lipid vesicles: influence of particle size and thermodynamic membrane state.

Beilstein journal of nanotechnology

Strobl FG, Seitz F, Westerhausen C, Reller A, Torrano AA, Bräuchle C, Wixforth A, Schneider MF.
PMID: 25671142
Beilstein J Nanotechnol. 2014 Dec 23;5:2468-78. doi: 10.3762/bjnano.5.256. eCollection 2014.

The uptake of nanoparticles into cells often involves their engulfment by the plasma membrane and a fission of the latter. Understanding the physical mechanisms underlying these uptake processes may be achieved by the investigation of simple model systems that...

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Strobl FG, Seitz F, Westerhausen C, et al. Intake of silica nanoparticles by giant lipid vesicles: influence of particle size and thermodynamic membrane state. Beilstein J Nanotechnol. 2014;5:2468-78doi: 10.3762/bjnano.5.256.
Strobl, F. G., Seitz, F., Westerhausen, C., Reller, A., Torrano, A. A., Bräuchle, C., Wixforth, A., & Schneider, M. F. (2014). Intake of silica nanoparticles by giant lipid vesicles: influence of particle size and thermodynamic membrane state. Beilstein journal of nanotechnology, 52468-78. https://doi.org/10.3762/bjnano.5.256
Strobl, Florian G, et al. "Intake of silica nanoparticles by giant lipid vesicles: influence of particle size and thermodynamic membrane state." Beilstein journal of nanotechnology vol. 5 (2014): 2468-78. doi: https://doi.org/10.3762/bjnano.5.256
Strobl FG, Seitz F, Westerhausen C, Reller A, Torrano AA, Bräuchle C, Wixforth A, Schneider MF. Intake of silica nanoparticles by giant lipid vesicles: influence of particle size and thermodynamic membrane state. Beilstein J Nanotechnol. 2014 Dec 23;5:2468-78. doi: 10.3762/bjnano.5.256. eCollection 2014. PMID: 25671142; PMCID: PMC4311713.
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Measurement of atomic electric fields and charge densities from average momentum transfers using scanning transmission electron microscopy.

Ultramicroscopy

Müller-Caspary K, Krause FF, Grieb T, Löffler S, Schowalter M, Béché A, Galioit V, Marquardt D, Zweck J, Schattschneider P, Verbeeck J, Rosenauer A.
PMID: 27217350
Ultramicroscopy. 2017 Jul;178:62-80. doi: 10.1016/j.ultramic.2016.05.004. Epub 2016 May 12.

This study sheds light on the prerequisites, possibilities, limitations and interpretation of high-resolution differential phase contrast (DPC) imaging in scanning transmission electron microscopy (STEM). We draw particular attention to the well-established DPC technique based on segmented annular detectors and...

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Müller-Caspary K, Krause FF, Grieb T, et al. Measurement of atomic electric fields and charge densities from average momentum transfers using scanning transmission electron microscopy. Ultramicroscopy. 2016;178:62-80doi: 10.1016/j.ultramic.2016.05.004.
Müller-Caspary, K., Krause, F. F., Grieb, T., Löffler, S., Schowalter, M., Béché, A., Galioit, V., Marquardt, D., Zweck, J., Schattschneider, P., Verbeeck, J., & Rosenauer, A. (2017). Measurement of atomic electric fields and charge densities from average momentum transfers using scanning transmission electron microscopy. Ultramicroscopy, 17862-80. https://doi.org/10.1016/j.ultramic.2016.05.004
Müller-Caspary, Knut, et al. "Measurement of atomic electric fields and charge densities from average momentum transfers using scanning transmission electron microscopy." Ultramicroscopy vol. 178 (2017): 62-80. doi: https://doi.org/10.1016/j.ultramic.2016.05.004
Müller-Caspary K, Krause FF, Grieb T, Löffler S, Schowalter M, Béché A, Galioit V, Marquardt D, Zweck J, Schattschneider P, Verbeeck J, Rosenauer A. Measurement of atomic electric fields and charge densities from average momentum transfers using scanning transmission electron microscopy. Ultramicroscopy. 2017 Jul;178:62-80. doi: 10.1016/j.ultramic.2016.05.004. Epub 2016 May 12. PMID: 27217350.
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The binding ability of iron bonded to porphodimethene: structural, magnetic, and electronic relationship to iron porphyrin complexes.

Chemistry (Weinheim an der Bergstrasse, Germany)

Da Silva C, Bonomo L, Solari E, Scopelliti R, Floriani C, Re N.
PMID: 11192085
Chemistry. 2000 Dec 15;6(24):4518-31. doi: 10.1002/1521-3765(20001215)6:24<4518::aid-chem4518>3.0.co;2-e.

The availability of the parent compound, meso-hexaethylporphodimetheneiron(II), [(Et6N4)Fe] (2), of this report results from a novel synthetic methodology that makes [Et6N4Li2] (1) easily available. The major focus is on how the axial positions, which are the key reactive sites...

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Da Silva C, Bonomo L, Solari E, et al. The binding ability of iron bonded to porphodimethene: structural, magnetic, and electronic relationship to iron porphyrin complexes. Chemistry. 2000;6(24):4518-31doi: 10.1002/1521-3765(20001215)6:24<4518::aid-chem4518>3.0.co;2-e.
Da Silva, C., Bonomo, L., Solari, E., Scopelliti, R., Floriani, C., & Re, N. (2000). The binding ability of iron bonded to porphodimethene: structural, magnetic, and electronic relationship to iron porphyrin complexes. Chemistry (Weinheim an der Bergstrasse, Germany), 6(24), 4518-31. https://doi.org/10.1002/1521-3765(20001215)6:24<4518::aid-chem4518>3.0.co;2-e
Da Silva, C, et al. "The binding ability of iron bonded to porphodimethene: structural, magnetic, and electronic relationship to iron porphyrin complexes." Chemistry (Weinheim an der Bergstrasse, Germany) vol. 6,24 (2000): 4518-31. doi: https://doi.org/10.1002/1521-3765(20001215)6:24<4518::aid-chem4518>3.0.co;2-e
Da Silva C, Bonomo L, Solari E, Scopelliti R, Floriani C, Re N. The binding ability of iron bonded to porphodimethene: structural, magnetic, and electronic relationship to iron porphyrin complexes. Chemistry. 2000 Dec 15;6(24):4518-31. doi: 10.1002/1521-3765(20001215)6:24<4518::aid-chem4518>3.0.co;2-e. PMID: 11192085.
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