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Structure of octreotide, a somatostatin analogue.

Acta crystallographica. Section D, Biological crystallography

Pohl E, Heine A, Sheldrick GM, Dauter Z, Wilson KS, Kallen J, Huber W, Pfäffli PJ.
PMID: 15299335
Acta Crystallogr D Biol Crystallogr. 1995 Jan 01;51:48-59. doi: 10.1107/S0907444994006104.

Octreotide, a synthetic somatostatin analogue, is an octapeptide with one disulfide bridge. Crystals of octreotide are orthorhombic, space group P2(1)2(1)2(1), a = 18.458 (5), b = 30.009 (7), c = 39.705 (27) A, with three molecules of octapeptide, one...

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Pohl E, Heine A, Sheldrick GM, et al. Structure of octreotide, a somatostatin analogue. Acta Crystallogr D Biol Crystallogr. 1995;51:48-59doi: 10.1107/S0907444994006104.
Pohl, E., Heine, A., Sheldrick, G. M., Dauter, Z., Wilson, K. S., Kallen, J., Huber, W., & Pfäffli, P. J. (1995). Structure of octreotide, a somatostatin analogue. Acta crystallographica. Section D, Biological crystallography, 5148-59. https://doi.org/10.1107/S0907444994006104
Pohl, E, et al. "Structure of octreotide, a somatostatin analogue." Acta crystallographica. Section D, Biological crystallography vol. 51 (1995): 48-59. doi: https://doi.org/10.1107/S0907444994006104
Pohl E, Heine A, Sheldrick GM, Dauter Z, Wilson KS, Kallen J, Huber W, Pfäffli PJ. Structure of octreotide, a somatostatin analogue. Acta Crystallogr D Biol Crystallogr. 1995 Jan 01;51:48-59. doi: 10.1107/S0907444994006104. PMID: 15299335.
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The magnetic shielding function of molecules and pi-electron delocalization.

Chemical reviews

Heine T, Corminboeuf C, Seifert G.
PMID: 16218570
Chem Rev. 2005 Oct;105(10):3889-910. doi: 10.1021/cr030082k.

No abstract available.

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Heine T, Corminboeuf C, Seifert G. The magnetic shielding function of molecules and pi-electron delocalization. Chem Rev. 2005;105(10):3889-910doi: 10.1021/cr030082k.
Heine, T., Corminboeuf, C., & Seifert, G. (2005). The magnetic shielding function of molecules and pi-electron delocalization. Chemical reviews, 105(10), 3889-910. https://doi.org/10.1021/cr030082k
Heine, Thomas, et al. "The magnetic shielding function of molecules and pi-electron delocalization." Chemical reviews vol. 105,10 (2005): 3889-910. doi: https://doi.org/10.1021/cr030082k
Heine T, Corminboeuf C, Seifert G. The magnetic shielding function of molecules and pi-electron delocalization. Chem Rev. 2005 Oct;105(10):3889-910. doi: 10.1021/cr030082k. PMID: 16218570.
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Car-Parrinello treatment for an approximate density-functional theory method.

The Journal of chemical physics

Rapacioli M, Barthel R, Heine T, Seifert G.
PMID: 17411104
J Chem Phys. 2007 Mar 28;126(12):124103. doi: 10.1063/1.2566510.

The authors formulate a Car-Parrinello treatment for the density-functional-based tight-binding method with and without self-consistent charge corrections. This method avoids the numerical solution of the secular equations, the principal drawback for large systems if the linear combination of atomic...

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Rapacioli M, Barthel R, Heine T, et al. Car-Parrinello treatment for an approximate density-functional theory method. J Chem Phys. 2007;126(12):124103doi: 10.1063/1.2566510.
Rapacioli, M., Barthel, R., Heine, T., & Seifert, G. (2007). Car-Parrinello treatment for an approximate density-functional theory method. The Journal of chemical physics, 126(12), 124103. https://doi.org/10.1063/1.2566510
Rapacioli, Mathias, et al. "Car-Parrinello treatment for an approximate density-functional theory method." The Journal of chemical physics vol. 126,12 (2007): 124103. doi: https://doi.org/10.1063/1.2566510
Rapacioli M, Barthel R, Heine T, Seifert G. Car-Parrinello treatment for an approximate density-functional theory method. J Chem Phys. 2007 Mar 28;126(12):124103. doi: 10.1063/1.2566510. PMID: 17411104.
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13C NMR pattern of Sc3N@C68. Structural assignment of the first fullerene with adjacent pentagons.

The journal of physical chemistry. A

Reveles JU, Heine T, Köster AM.
PMID: 16834069
J Phys Chem A. 2005 Aug 18;109(32):7068-72. doi: 10.1021/jp052062n.

Sc3N@C68 is assigned to isomer Sc3N@C68:6140 on the grounds of relative energies, geometrical data, and its 13C NMR pattern. Sc3N@C68:6140 is an endohedral fullerene where each Sc atom is coordinated to the center of an equatorial pentalene unit. Static...

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Reveles JU, Heine T, Köster AM. 13C NMR pattern of Sc3N@C68. Structural assignment of the first fullerene with adjacent pentagons. J Phys Chem A. 2005;109(32):7068-72doi: 10.1021/jp052062n.
Reveles, J. U., Heine, T., & Köster, A. M. (2005). 13C NMR pattern of Sc3N@C68. Structural assignment of the first fullerene with adjacent pentagons. The journal of physical chemistry. A, 109(32), 7068-72. https://doi.org/10.1021/jp052062n
Reveles, J Ulises, et al. "13C NMR pattern of Sc3N@C68. Structural assignment of the first fullerene with adjacent pentagons." The journal of physical chemistry. A vol. 109,32 (2005): 7068-72. doi: https://doi.org/10.1021/jp052062n
Reveles JU, Heine T, Köster AM. 13C NMR pattern of Sc3N@C68. Structural assignment of the first fullerene with adjacent pentagons. J Phys Chem A. 2005 Aug 18;109(32):7068-72. doi: 10.1021/jp052062n. PMID: 16834069.
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Fourier transform infrared spectroscopic imaging of anisotropic poly(vinylidene fluoride) films with polarized radiation.

Applied spectroscopy

Vogel C, Wessel E, Siesler HW.
PMID: 18559145
Appl Spectrosc. 2008 Jun;62(6):599-603. doi: 10.1366/000370208784658039.

The technique of Fourier transform infrared (FT-IR) spectroscopic imaging with focal plane array detectors has proved to be a powerful technique for rapid chemical visualization of samples with a lateral resolution up to about 10 mum. However, the potential...

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Vogel C, Wessel E, Siesler HW. Fourier transform infrared spectroscopic imaging of anisotropic poly(vinylidene fluoride) films with polarized radiation. Appl Spectrosc. 2008;62(6):599-603doi: 10.1366/000370208784658039.
Vogel, C., Wessel, E., & Siesler, H. W. (2008). Fourier transform infrared spectroscopic imaging of anisotropic poly(vinylidene fluoride) films with polarized radiation. Applied spectroscopy, 62(6), 599-603. https://doi.org/10.1366/000370208784658039
Vogel, Christian, et al. "Fourier transform infrared spectroscopic imaging of anisotropic poly(vinylidene fluoride) films with polarized radiation." Applied spectroscopy vol. 62,6 (2008): 599-603. doi: https://doi.org/10.1366/000370208784658039
Vogel C, Wessel E, Siesler HW. Fourier transform infrared spectroscopic imaging of anisotropic poly(vinylidene fluoride) films with polarized radiation. Appl Spectrosc. 2008 Jun;62(6):599-603. doi: 10.1366/000370208784658039. PMID: 18559145.
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Passive Q Switching of a Diode-Pumped 946-nm Nd:YAG Laser with 1.6-W Average Output Power.

Applied optics

Kellner T, Heine F, Huber G, Kück S.
PMID: 18301527
Appl Opt. 1998 Oct 20;37(30):7076-9. doi: 10.1364/ao.37.007076.

As much as 1.6-W average output power was emitted in a simple setup from a diffusion-bonded Nd:YAG rod with 70-100-ns Q-switched pulses at 946 nm and repetition frequencies between 15 and 45 kHz at 22-W incident diode-pump power. A...

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Kellner T, Heine F, Huber G, et al. Passive Q Switching of a Diode-Pumped 946-nm Nd:YAG Laser with 1.6-W Average Output Power. Appl Opt. 1998;37(30):7076-9doi: 10.1364/ao.37.007076.
Kellner, T., Heine, F., Huber, G., & Kück, S. (1998). Passive Q Switching of a Diode-Pumped 946-nm Nd:YAG Laser with 1.6-W Average Output Power. Applied optics, 37(30), 7076-9. https://doi.org/10.1364/ao.37.007076
Kellner, T, et al. "Passive Q Switching of a Diode-Pumped 946-nm Nd:YAG Laser with 1.6-W Average Output Power." Applied optics vol. 37,30 (1998): 7076-9. doi: https://doi.org/10.1364/ao.37.007076
Kellner T, Heine F, Huber G, Kück S. Passive Q Switching of a Diode-Pumped 946-nm Nd:YAG Laser with 1.6-W Average Output Power. Appl Opt. 1998 Oct 20;37(30):7076-9. doi: 10.1364/ao.37.007076. PMID: 18301527.
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Quantized liquid density-functional theory for hydrogen adsorption in nanoporous materials.

Physical review. E, Statistical, nonlinear, and soft matter physics

Patchkovskii S, Heine T.
PMID: 19905119
Phys Rev E Stat Nonlin Soft Matter Phys. 2009 Sep;80(3):031603. doi: 10.1103/PhysRevE.80.031603. Epub 2009 Sep 16.

We develop a finite-temperature quantized version of density-functional theory of atomic and molecular liquids (QLDFT). Following the Kohn-Sham partitioning of the free energy, we introduce a noninteracting reference fluid of particles obeying the Maxwell-Boltzmann statistics. The kinetic and potential...

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Patchkovskii S, Heine T. Quantized liquid density-functional theory for hydrogen adsorption in nanoporous materials. Phys Rev E Stat Nonlin Soft Matter Phys. 2009;80(3):031603doi: 10.1103/PhysRevE.80.031603.
Patchkovskii, S., & Heine, T. (2009). Quantized liquid density-functional theory for hydrogen adsorption in nanoporous materials. Physical review. E, Statistical, nonlinear, and soft matter physics, 80(3), 031603. https://doi.org/10.1103/PhysRevE.80.031603
Patchkovskii, Serguei, and Heine, Thomas. "Quantized liquid density-functional theory for hydrogen adsorption in nanoporous materials." Physical review. E, Statistical, nonlinear, and soft matter physics vol. 80,3 (2009): 031603. doi: https://doi.org/10.1103/PhysRevE.80.031603
Patchkovskii S, Heine T. Quantized liquid density-functional theory for hydrogen adsorption in nanoporous materials. Phys Rev E Stat Nonlin Soft Matter Phys. 2009 Sep;80(3):031603. doi: 10.1103/PhysRevE.80.031603. Epub 2009 Sep 16. PMID: 19905119.
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Solvent interactions in methanol/N, N-dimethylamide binary systems studied by Fourier transform infrared-attenuated total reflection (FT-IR/ATR) and two-dimensional correlation spectroscopy (2D-COS).

Applied spectroscopy

Unger M, Harnacke B, Noda I, Siesler HW.
PMID: 21819779
Appl Spectrosc. 2011 Aug;65(8):892-900. doi: 10.1366/10-06141.

The interaction of N,N-dimethyl formamide (DMF) and N,N-dimethyl acetamide (DMA) with methanol in solution mixtures was studied using Fourier transform infrared-attenuated total reflection (FT-IR/ATR) spectroscopy. The concentration-dependent FT-IR/ATR spectra of DMF/methanol and DMA/methanol mixtures were recorded in the wavenumber...

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Unger M, Harnacke B, Noda I, et al. Solvent interactions in methanol/N, N-dimethylamide binary systems studied by Fourier transform infrared-attenuated total reflection (FT-IR/ATR) and two-dimensional correlation spectroscopy (2D-COS). Appl Spectrosc. 2011;65(8):892-900doi: 10.1366/10-06141.
Unger, M., Harnacke, B., Noda, I., & Siesler, H. W. (2011). Solvent interactions in methanol/N, N-dimethylamide binary systems studied by Fourier transform infrared-attenuated total reflection (FT-IR/ATR) and two-dimensional correlation spectroscopy (2D-COS). Applied spectroscopy, 65(8), 892-900. https://doi.org/10.1366/10-06141
Unger, Miriam, et al. "Solvent interactions in methanol/N, N-dimethylamide binary systems studied by Fourier transform infrared-attenuated total reflection (FT-IR/ATR) and two-dimensional correlation spectroscopy (2D-COS)." Applied spectroscopy vol. 65,8 (2011): 892-900. doi: https://doi.org/10.1366/10-06141
Unger M, Harnacke B, Noda I, Siesler HW. Solvent interactions in methanol/N, N-dimethylamide binary systems studied by Fourier transform infrared-attenuated total reflection (FT-IR/ATR) and two-dimensional correlation spectroscopy (2D-COS). Appl Spectrosc. 2011 Aug;65(8):892-900. doi: 10.1366/10-06141. PMID: 21819779.
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Comparison of different X-ray data-collection systems using the crystal structure of octreotide.

Acta crystallographica. Section D, Biological crystallography

Pohl E, Heine A, Sheldrick GM, Dauter Z, Schneider TR, Wilson KS, Kallen J.
PMID: 15299336
Acta Crystallogr D Biol Crystallogr. 1995 Jan 01;51:60-8. doi: 10.1107/S0907444994006116.

The octapeptide octreotide crystallizes with three peptide molecules and about 20% water in the asymmetric unit, and in many ways possesses diffraction properties similar to those of a 'mini-protein' consisting of 24 amino-acid residues. It diffracts to about 1.0...

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Pohl E, Heine A, Sheldrick GM, et al. Comparison of different X-ray data-collection systems using the crystal structure of octreotide. Acta Crystallogr D Biol Crystallogr. 1995;51:60-8doi: 10.1107/S0907444994006116.
Pohl, E., Heine, A., Sheldrick, G. M., Dauter, Z., Schneider, T. R., Wilson, K. S., & Kallen, J. (1995). Comparison of different X-ray data-collection systems using the crystal structure of octreotide. Acta crystallographica. Section D, Biological crystallography, 5160-8. https://doi.org/10.1107/S0907444994006116
Pohl, E, et al. "Comparison of different X-ray data-collection systems using the crystal structure of octreotide." Acta crystallographica. Section D, Biological crystallography vol. 51 (1995): 60-8. doi: https://doi.org/10.1107/S0907444994006116
Pohl E, Heine A, Sheldrick GM, Dauter Z, Schneider TR, Wilson KS, Kallen J. Comparison of different X-ray data-collection systems using the crystal structure of octreotide. Acta Crystallogr D Biol Crystallogr. 1995 Jan 01;51:60-8. doi: 10.1107/S0907444994006116. PMID: 15299336.
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Unravelling phenomenon of internal rotation in B13+ through chemical bonding analysis.

Chemical communications (Cambridge, England)

Martínez-Guajardo G, Sergeeva AP, Boldyrev AI, Heine T, Ugalde JM, Merino G.
PMID: 21461423
Chem Commun (Camb). 2011 Jun 14;47(22):6242-4. doi: 10.1039/c1cc10821b. Epub 2011 Apr 01.

We describe and explain the fluxionality of B(13)(+). The chemical bonding analysis shows that the inner triangle of B(13)(+) is bound to the peripheral ring by delocalized bonds only, allowing a quasi-free rotation of the inner ring.

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Martínez-Guajardo G, Sergeeva AP, Boldyrev AI, et al. Unravelling phenomenon of internal rotation in B13+ through chemical bonding analysis. Chem Commun (Camb). 2011;47(22):6242-4doi: 10.1039/c1cc10821b.
Martínez-Guajardo, G., Sergeeva, A. P., Boldyrev, A. I., Heine, T., Ugalde, J. M., & Merino, G. (2011). Unravelling phenomenon of internal rotation in B13+ through chemical bonding analysis. Chemical communications (Cambridge, England), 47(22), 6242-4. https://doi.org/10.1039/c1cc10821b
Martínez-Guajardo, Gerardo, et al. "Unravelling phenomenon of internal rotation in B13+ through chemical bonding analysis." Chemical communications (Cambridge, England) vol. 47,22 (2011): 6242-4. doi: https://doi.org/10.1039/c1cc10821b
Martínez-Guajardo G, Sergeeva AP, Boldyrev AI, Heine T, Ugalde JM, Merino G. Unravelling phenomenon of internal rotation in B13+ through chemical bonding analysis. Chem Commun (Camb). 2011 Jun 14;47(22):6242-4. doi: 10.1039/c1cc10821b. Epub 2011 Apr 01. PMID: 21461423.
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Stacking in bulk and bilayer hexagonal boron nitride.

Physical review letters

Constantinescu G, Kuc A, Heine T.
PMID: 23909342
Phys Rev Lett. 2013 Jul 19;111(3):036104. doi: 10.1103/PhysRevLett.111.036104. Epub 2013 Jul 17.

The stacking orders in layered hexagonal boron nitride bulk and bilayers are studied using high-level ab initio theory [local second-order Møller-Plesset perturbation theory (LMP2)]. Our results show that both electrostatic and London dispersion interactions are responsible for interlayer distance...

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Constantinescu G, Kuc A, Heine T. Stacking in bulk and bilayer hexagonal boron nitride. Phys Rev Lett. 2013;111(3):036104doi: 10.1103/PhysRevLett.111.036104.
Constantinescu, G., Kuc, A., & Heine, T. (2013). Stacking in bulk and bilayer hexagonal boron nitride. Physical review letters, 111(3), 036104. https://doi.org/10.1103/PhysRevLett.111.036104
Constantinescu, Gabriel, et al. "Stacking in bulk and bilayer hexagonal boron nitride." Physical review letters vol. 111,3 (2013): 036104. doi: https://doi.org/10.1103/PhysRevLett.111.036104
Constantinescu G, Kuc A, Heine T. Stacking in bulk and bilayer hexagonal boron nitride. Phys Rev Lett. 2013 Jul 19;111(3):036104. doi: 10.1103/PhysRevLett.111.036104. Epub 2013 Jul 17. PMID: 23909342.
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Two dimensional materials beyond MoS2: noble-transition-metal dichalcogenides.

Angewandte Chemie (International ed. in English)

Miró P, Ghorbani-Asl M, Heine T.
PMID: 24554594
Angew Chem Int Ed Engl. 2014 Mar 10;53(11):3015-8. doi: 10.1002/anie.201309280. Epub 2014 Feb 19.

The structure and electronic structure of layered noble-transition-metal dichalcogenides MX2 (M=Pt and Pd, and chalcogenides X=S, Se, and Te) have been investigated by periodic density functional theory (DFT) calculations. The MS2 monolayers are indirect band-gap semiconductors whereas the MSe2...

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Miró P, Ghorbani-Asl M, Heine T. Two dimensional materials beyond MoS2: noble-transition-metal dichalcogenides. Angew Chem Int Ed Engl. 2014;53(11):3015-8doi: 10.1002/anie.201309280.
Miró, P., Ghorbani-Asl, M., & Heine, T. (2014). Two dimensional materials beyond MoS2: noble-transition-metal dichalcogenides. Angewandte Chemie (International ed. in English), 53(11), 3015-8. https://doi.org/10.1002/anie.201309280
Miró, Pere, et al. "Two dimensional materials beyond MoS2: noble-transition-metal dichalcogenides." Angewandte Chemie (International ed. in English) vol. 53,11 (2014): 3015-8. doi: https://doi.org/10.1002/anie.201309280
Miró P, Ghorbani-Asl M, Heine T. Two dimensional materials beyond MoS2: noble-transition-metal dichalcogenides. Angew Chem Int Ed Engl. 2014 Mar 10;53(11):3015-8. doi: 10.1002/anie.201309280. Epub 2014 Feb 19. PMID: 24554594.
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Showing 25 to 36 of 620 entries