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On the Performance of Local Density Approximation in Describing the Adsorption of Electron Donating/Accepting Molecules on Graphene.

Chemical physics

Wang Y, Xu Z, Moe YN.
PMID: 23180902
Chem Phys. 2012 Oct 08;406:78-85. doi: 10.1016/j.chemphys.2012.08.008. Epub 2012 Aug 27.

In order to asses performance of the LDA in describing physisorption on graphene, adsorptions of TCNE, TCNQ, TNF, TTF, and DMPD as well as four benzene derivatives on C(54)H(18) and C(110)H(30) were explored with a variety of DFTs such...

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Wang Y, Xu Z, Moe YN. On the Performance of Local Density Approximation in Describing the Adsorption of Electron Donating/Accepting Molecules on Graphene. Chem Phys. 2012;406:78-85doi: 10.1016/j.chemphys.2012.08.008.
Wang, Y., Xu, Z., & Moe, Y. N. (2012). On the Performance of Local Density Approximation in Describing the Adsorption of Electron Donating/Accepting Molecules on Graphene. Chemical physics, 40678-85. https://doi.org/10.1016/j.chemphys.2012.08.008
Wang, Yixuan, et al. "On the Performance of Local Density Approximation in Describing the Adsorption of Electron Donating/Accepting Molecules on Graphene." Chemical physics vol. 406 (2012): 78-85. doi: https://doi.org/10.1016/j.chemphys.2012.08.008
Wang Y, Xu Z, Moe YN. On the Performance of Local Density Approximation in Describing the Adsorption of Electron Donating/Accepting Molecules on Graphene. Chem Phys. 2012 Oct 08;406:78-85. doi: 10.1016/j.chemphys.2012.08.008. Epub 2012 Aug 27. PMID: 23180902; PMCID: PMC3501752.
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Phase behaviour of self-assembled monolayers controlled by tuning physisorbed and chemisorbed states: A lattice-model view.

The Journal of chemical physics

Fortuna S, Cheung DL, Johnston K.
PMID: 27059585
J Chem Phys. 2016 Apr 07;144(13):134707. doi: 10.1063/1.4944936.

The self-assembly of molecules on surfaces into 2D structures is important for the bottom-up fabrication of functional nanomaterials, and the self-assembled structure depends on the interplay between molecule-molecule interactions and molecule-surface interactions. Halogenated benzene derivatives on platinum have been...

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Fortuna S, Cheung DL, Johnston K. Phase behaviour of self-assembled monolayers controlled by tuning physisorbed and chemisorbed states: A lattice-model view. J Chem Phys. 2016;144(13):134707doi: 10.1063/1.4944936.
Fortuna, S., Cheung, D. L., & Johnston, K. (2016). Phase behaviour of self-assembled monolayers controlled by tuning physisorbed and chemisorbed states: A lattice-model view. The Journal of chemical physics, 144(13), 134707. https://doi.org/10.1063/1.4944936
Fortuna, Sara, et al. "Phase behaviour of self-assembled monolayers controlled by tuning physisorbed and chemisorbed states: A lattice-model view." The Journal of chemical physics vol. 144,13 (2016): 134707. doi: https://doi.org/10.1063/1.4944936
Fortuna S, Cheung DL, Johnston K. Phase behaviour of self-assembled monolayers controlled by tuning physisorbed and chemisorbed states: A lattice-model view. J Chem Phys. 2016 Apr 07;144(13):134707. doi: 10.1063/1.4944936. PMID: 27059585.
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Anomalous halogen bonds in the crystal structures of 1,2,3-tri-bromo-5-nitro-benzene and 1,3-di-bromo-2-iodo-5-nitro-benzene.

Acta crystallographica. Section E, Crystallographic communications

Romero JA, Aguirre Hernández G, Bernès S.
PMID: 26396766
Acta Crystallogr E Crystallogr Commun. 2015 Jul 22;71:960-4. doi: 10.1107/S2056989015013377. eCollection 2015 Aug 01.

The title trihalogenated nitro-benzene derivatives, C6H2Br3NO2 and C6H2Br2INO2, crystallize in triclinic and monoclinic cells, respectively, with two mol-ecules per asymmetric unit in each case. The asymmetric unit of the tri-bromo compound features a polarized Br(δ+)⋯Br(δ-) inter-molecular halogen bond. After...

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Romero JA, Aguirre Hernández G, Bernès S. Anomalous halogen bonds in the crystal structures of 1,2,3-tri-bromo-5-nitro-benzene and 1,3-di-bromo-2-iodo-5-nitro-benzene. Acta Crystallogr E Crystallogr Commun. 2015;71:960-4doi: 10.1107/S2056989015013377.
Romero, J. A., Aguirre Hernández, G., & Bernès, S. (2015). Anomalous halogen bonds in the crystal structures of 1,2,3-tri-bromo-5-nitro-benzene and 1,3-di-bromo-2-iodo-5-nitro-benzene. Acta crystallographica. Section E, Crystallographic communications, 71960-4. https://doi.org/10.1107/S2056989015013377
Romero, José A, et al. "Anomalous halogen bonds in the crystal structures of 1,2,3-tri-bromo-5-nitro-benzene and 1,3-di-bromo-2-iodo-5-nitro-benzene." Acta crystallographica. Section E, Crystallographic communications vol. 71 (2015): 960-4. doi: https://doi.org/10.1107/S2056989015013377
Romero JA, Aguirre Hernández G, Bernès S. Anomalous halogen bonds in the crystal structures of 1,2,3-tri-bromo-5-nitro-benzene and 1,3-di-bromo-2-iodo-5-nitro-benzene. Acta Crystallogr E Crystallogr Commun. 2015 Jul 22;71:960-4. doi: 10.1107/S2056989015013377. eCollection 2015 Aug 01. PMID: 26396766; PMCID: PMC4571367.
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Zero-Cost Estimation of Zero-Point Energies.

The journal of physical chemistry. A

Császár AG, Furtenbacher T.
PMID: 26398318
J Phys Chem A. 2015 Oct 08;119(40):10229-40. doi: 10.1021/acs.jpca.5b07156. Epub 2015 Sep 23.

An additive, linear, atom-type-based (ATB) scheme is developed allowing no-cost estimation of zero-point vibrational energies (ZPVE) of neutral, closed-shell molecules in their ground electronic states. The atom types employed correspond to those defined within the MM2 molecular mechanics force...

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Császár AG, Furtenbacher T. Zero-Cost Estimation of Zero-Point Energies. J Phys Chem A. 2015;119(40):10229-40doi: 10.1021/acs.jpca.5b07156.
Császár, A. G., & Furtenbacher, T. (2015). Zero-Cost Estimation of Zero-Point Energies. The journal of physical chemistry. A, 119(40), 10229-40. https://doi.org/10.1021/acs.jpca.5b07156
Császár, Attila G, and Furtenbacher, Tibor. "Zero-Cost Estimation of Zero-Point Energies." The journal of physical chemistry. A vol. 119,40 (2015): 10229-40. doi: https://doi.org/10.1021/acs.jpca.5b07156
Császár AG, Furtenbacher T. Zero-Cost Estimation of Zero-Point Energies. J Phys Chem A. 2015 Oct 08;119(40):10229-40. doi: 10.1021/acs.jpca.5b07156. Epub 2015 Sep 23. PMID: 26398318.
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Synthesis and Electroluminescence Property of New Hexaphenyl Benzene Derivatives Including Emitting Core for OLED.

Journal of nanoscience and nanotechnology

Shin H, Kang H, Kim JH, Wang YF, Kim S, Kay KY, Park J.
PMID: 26726505
J Nanosci Nanotechnol. 2015 Oct;15(10):8289-94. doi: 10.1166/jnn.2015.11260.

Three new emitting compounds of 5P-2TPA, 5P-2An and 5P-2Py for OLED based on hexaphenyl benzene moiety were synthesized. Physical properties were systematically examined by the change of the substitution groups of the synthesized materials. Photoluminescence (PL) spectrum of the...

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Shin H, Kang H, Kim JH, et al. Synthesis and Electroluminescence Property of New Hexaphenyl Benzene Derivatives Including Emitting Core for OLED. J Nanosci Nanotechnol. 2015;15(10):8289-94doi: 10.1166/jnn.2015.11260.
Shin, H., Kang, H., Kim, J. H., Wang, Y. F., Kim, S., Kay, K. Y., & Park, J. (2015). Synthesis and Electroluminescence Property of New Hexaphenyl Benzene Derivatives Including Emitting Core for OLED. Journal of nanoscience and nanotechnology, 15(10), 8289-94. https://doi.org/10.1166/jnn.2015.11260
Shin, Hwangyu, et al. "Synthesis and Electroluminescence Property of New Hexaphenyl Benzene Derivatives Including Emitting Core for OLED." Journal of nanoscience and nanotechnology vol. 15,10 (2015): 8289-94. doi: https://doi.org/10.1166/jnn.2015.11260
Shin H, Kang H, Kim JH, Wang YF, Kim S, Kay KY, Park J. Synthesis and Electroluminescence Property of New Hexaphenyl Benzene Derivatives Including Emitting Core for OLED. J Nanosci Nanotechnol. 2015 Oct;15(10):8289-94. doi: 10.1166/jnn.2015.11260. PMID: 26726505.
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Ring closure of azo compounds to 1,2-annulated benzimidazole derivatives and further evidence of reversibility of the azo-coupling reaction.

The Journal of organic chemistry

Del Vecchio E, Boga C, Forlani L, Tozzi S, Micheletti G, Cino S.
PMID: 25615685
J Org Chem. 2015 Feb 20;80(4):2216-22. doi: 10.1021/jo5027244. Epub 2015 Feb 03.

The reaction between 1,3,5-tris(N,N-dialkylamino)benzene derivatives and 2 equiv of p-substituted benzenediazonium salts gives dicationic species which collapse to new benzimidazole derivatives with expulsion of p-substituted anilines. The presence of electron-withdrawing groups on the benzenediazo moiety of the dicationic species...

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Del Vecchio E, Boga C, Forlani L, et al. Ring closure of azo compounds to 1,2-annulated benzimidazole derivatives and further evidence of reversibility of the azo-coupling reaction. J Org Chem. 2015;80(4):2216-22doi: 10.1021/jo5027244.
Del Vecchio, E., Boga, C., Forlani, L., Tozzi, S., Micheletti, G., & Cino, S. (2015). Ring closure of azo compounds to 1,2-annulated benzimidazole derivatives and further evidence of reversibility of the azo-coupling reaction. The Journal of organic chemistry, 80(4), 2216-22. https://doi.org/10.1021/jo5027244
Del Vecchio, Erminia, et al. "Ring closure of azo compounds to 1,2-annulated benzimidazole derivatives and further evidence of reversibility of the azo-coupling reaction." The Journal of organic chemistry vol. 80,4 (2015): 2216-22. doi: https://doi.org/10.1021/jo5027244
Del Vecchio E, Boga C, Forlani L, Tozzi S, Micheletti G, Cino S. Ring closure of azo compounds to 1,2-annulated benzimidazole derivatives and further evidence of reversibility of the azo-coupling reaction. J Org Chem. 2015 Feb 20;80(4):2216-22. doi: 10.1021/jo5027244. Epub 2015 Feb 03. PMID: 25615685.
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Crystal structures of two bis-(iodo-meth-yl)benzene derivatives: similarities and differences in the crystal packing.

Acta crystallographica. Section E, Crystallographic communications

McAdam CJ, Hanton LR, Moratti SC, Simpson J.
PMID: 26870415
Acta Crystallogr E Crystallogr Commun. 2015 Nov 18;71:1505-9. doi: 10.1107/S2056989015021295. eCollection 2015 Dec 01.

The isomeric derivatives 1,2-bis-(iodo-meth-yl)benzene, (I), and 1,3-bis-(iodo-meth-yl)benzene (II), both C8H8I2, were prepared by metathesis from their di-bromo analogues. The ortho-derivative, (I), lies about a crystallographic twofold axis that bis-ects the C-C bond between the two iodo-methyl substituents. The packing...

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McAdam CJ, Hanton LR, Moratti SC, et al. Crystal structures of two bis-(iodo-meth-yl)benzene derivatives: similarities and differences in the crystal packing. Acta Crystallogr E Crystallogr Commun. 2015;71:1505-9doi: 10.1107/S2056989015021295.
McAdam, C. J., Hanton, L. R., Moratti, S. C., & Simpson, J. (2015). Crystal structures of two bis-(iodo-meth-yl)benzene derivatives: similarities and differences in the crystal packing. Acta crystallographica. Section E, Crystallographic communications, 711505-9. https://doi.org/10.1107/S2056989015021295
McAdam, C John, et al. "Crystal structures of two bis-(iodo-meth-yl)benzene derivatives: similarities and differences in the crystal packing." Acta crystallographica. Section E, Crystallographic communications vol. 71 (2015): 1505-9. doi: https://doi.org/10.1107/S2056989015021295
McAdam CJ, Hanton LR, Moratti SC, Simpson J. Crystal structures of two bis-(iodo-meth-yl)benzene derivatives: similarities and differences in the crystal packing. Acta Crystallogr E Crystallogr Commun. 2015 Nov 18;71:1505-9. doi: 10.1107/S2056989015021295. eCollection 2015 Dec 01. PMID: 26870415; PMCID: PMC4719824.
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Chemo- and Regioselective Rhodium(I)-Catalyzed [2+2+2] Cycloaddition of Allenynes with Alkynes.

Chemistry (Weinheim an der Bergstrasse, Germany)

Yasuda S, Kawaguchi Y, Okamoto Y, Mukai C.
PMID: 27436356
Chemistry. 2016 Aug 16;22(34):12181-8. doi: 10.1002/chem.201602239. Epub 2016 Jul 20.

A highly chemo- and regioselective partially intramolecular rhodium(I)-catalyzed [2+2+2] cycloaddition of allenynes with alkynes is described. A range of diverse polysubstituted benzene derivatives could be synthesized in good to excellent yields, in which the allenynes served as synthetic equivalent...

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Yasuda S, Kawaguchi Y, Okamoto Y, et al. Chemo- and Regioselective Rhodium(I)-Catalyzed [2+2+2] Cycloaddition of Allenynes with Alkynes. Chemistry. 2016;22(34):12181-8doi: 10.1002/chem.201602239.
Yasuda, S., Kawaguchi, Y., Okamoto, Y., & Mukai, C. (2016). Chemo- and Regioselective Rhodium(I)-Catalyzed [2+2+2] Cycloaddition of Allenynes with Alkynes. Chemistry (Weinheim an der Bergstrasse, Germany), 22(34), 12181-8. https://doi.org/10.1002/chem.201602239
Yasuda, Shigeo, et al. "Chemo- and Regioselective Rhodium(I)-Catalyzed [2+2+2] Cycloaddition of Allenynes with Alkynes." Chemistry (Weinheim an der Bergstrasse, Germany) vol. 22,34 (2016): 12181-8. doi: https://doi.org/10.1002/chem.201602239
Yasuda S, Kawaguchi Y, Okamoto Y, Mukai C. Chemo- and Regioselective Rhodium(I)-Catalyzed [2+2+2] Cycloaddition of Allenynes with Alkynes. Chemistry. 2016 Aug 16;22(34):12181-8. doi: 10.1002/chem.201602239. Epub 2016 Jul 20. PMID: 27436356.
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Transition-Metal-Free Multicomponent Benzannulation Reactions for the Construction of Polysubstituted Benzene Derivatives.

Organic letters

Shu WM, Zheng KL, Ma JR, Wu AX.
PMID: 26473636
Org Lett. 2015 Nov 06;17(21):5216-9. doi: 10.1021/acs.orglett.5b02548. Epub 2015 Oct 16.

A transition-metal-free multicomponent benzannulation reaction was developed from readily available ketones, nitro-olefins, and diester acetylenedicarboxylate. This approach provides a straightforward and efficient way to construct polysubstituted benzene derivatives under mild conditions in high yields.

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Shu WM, Zheng KL, Ma JR, et al. Transition-Metal-Free Multicomponent Benzannulation Reactions for the Construction of Polysubstituted Benzene Derivatives. Org Lett. 2015;17(21):5216-9doi: 10.1021/acs.orglett.5b02548.
Shu, W. M., Zheng, K. L., Ma, J. R., & Wu, A. X. (2015). Transition-Metal-Free Multicomponent Benzannulation Reactions for the Construction of Polysubstituted Benzene Derivatives. Organic letters, 17(21), 5216-9. https://doi.org/10.1021/acs.orglett.5b02548
Shu, Wen-Ming, et al. "Transition-Metal-Free Multicomponent Benzannulation Reactions for the Construction of Polysubstituted Benzene Derivatives." Organic letters vol. 17,21 (2015): 5216-9. doi: https://doi.org/10.1021/acs.orglett.5b02548
Shu WM, Zheng KL, Ma JR, Wu AX. Transition-Metal-Free Multicomponent Benzannulation Reactions for the Construction of Polysubstituted Benzene Derivatives. Org Lett. 2015 Nov 06;17(21):5216-9. doi: 10.1021/acs.orglett.5b02548. Epub 2015 Oct 16. PMID: 26473636.
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Cobalt-Catalyzed Cross-Benzannulation of Conjugated Enynes and Diynes.

The Journal of organic chemistry

Röse P, Garcia CC, Pünner F, Harms K, Hilt G.
PMID: 26084604
J Org Chem. 2015 Jul 17;80(14):7311-6. doi: 10.1021/acs.joc.5b01198. Epub 2015 Jul 02.

The [4 + 2] cross-benzannulation of conjugated enynes and diynes under cobalt-catalysis led to 1,2,3-trisubstituted benzene derivatives in good yields. The reaction proceeds smoothly in absolute regiospecific control when symmetrical diynes are applied. Moreover, the use of unsymmetrical diynes...

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Röse P, Garcia CC, Pünner F, et al. Cobalt-Catalyzed Cross-Benzannulation of Conjugated Enynes and Diynes. J Org Chem. 2015;80(14):7311-6doi: 10.1021/acs.joc.5b01198.
Röse, P., Garcia, C. C., Pünner, F., Harms, K., & Hilt, G. (2015). Cobalt-Catalyzed Cross-Benzannulation of Conjugated Enynes and Diynes. The Journal of organic chemistry, 80(14), 7311-6. https://doi.org/10.1021/acs.joc.5b01198
Röse, Philipp, et al. "Cobalt-Catalyzed Cross-Benzannulation of Conjugated Enynes and Diynes." The Journal of organic chemistry vol. 80,14 (2015): 7311-6. doi: https://doi.org/10.1021/acs.joc.5b01198
Röse P, Garcia CC, Pünner F, Harms K, Hilt G. Cobalt-Catalyzed Cross-Benzannulation of Conjugated Enynes and Diynes. J Org Chem. 2015 Jul 17;80(14):7311-6. doi: 10.1021/acs.joc.5b01198. Epub 2015 Jul 02. PMID: 26084604.
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Exfoliation of graphite with triazine derivatives under ball-milling conditions: preparation of few-layer graphene via selective noncovalent interactions.

ACS nano

León V, Rodriguez AM, Prieto P, Prato M, Vázquez E.
PMID: 24380430
ACS Nano. 2014 Jan 28;8(1):563-71. doi: 10.1021/nn405148t. Epub 2014 Jan 13.

A ball-milling treatment can be employed to exfoliate graphite through interactions with commercially available melamine under solid conditions. This procedure allows the fast production of relatively large quantities of material with a low presence of defects. The milling treatment...

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León V, Rodriguez AM, Prieto P, et al. Exfoliation of graphite with triazine derivatives under ball-milling conditions: preparation of few-layer graphene via selective noncovalent interactions. ACS Nano. 2014;8(1):563-71doi: 10.1021/nn405148t.
León, V., Rodriguez, A. M., Prieto, P., Prato, M., & Vázquez, E. (2014). Exfoliation of graphite with triazine derivatives under ball-milling conditions: preparation of few-layer graphene via selective noncovalent interactions. ACS nano, 8(1), 563-71. https://doi.org/10.1021/nn405148t
León, Verónica, et al. "Exfoliation of graphite with triazine derivatives under ball-milling conditions: preparation of few-layer graphene via selective noncovalent interactions." ACS nano vol. 8,1 (2014): 563-71. doi: https://doi.org/10.1021/nn405148t
León V, Rodriguez AM, Prieto P, Prato M, Vázquez E. Exfoliation of graphite with triazine derivatives under ball-milling conditions: preparation of few-layer graphene via selective noncovalent interactions. ACS Nano. 2014 Jan 28;8(1):563-71. doi: 10.1021/nn405148t. Epub 2014 Jan 13. PMID: 24380430.
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Solvatochromic Probes Displaying Unprecedented Organic Liquids Discriminating Characteristics.

Analytical chemistry

Liu H, Xu X, Shi Z, Liu K, Fang Y.
PMID: 27684283
Anal Chem. 2016 Oct 18;88(20):10167-10175. doi: 10.1021/acs.analchem.6b02721. Epub 2016 Oct 07.

Four highly fluorescent derivatives of bis(phenyl-ethynyl-)-2-naphthyl (BPEN) with push-pull structures were designed and synthesized, of which azetidine was adopted as an electron-donating unit. For the electron withdrawing moiety, it varies from hydrogen, to formyl, then to the 2-ethoxyethyl derivative...

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Liu H, Xu X, Shi Z, et al. Solvatochromic Probes Displaying Unprecedented Organic Liquids Discriminating Characteristics. Anal Chem. 2016;88(20):10167-10175doi: 10.1021/acs.analchem.6b02721.
Liu, H., Xu, X., Shi, Z., Liu, K., & Fang, Y. (2016). Solvatochromic Probes Displaying Unprecedented Organic Liquids Discriminating Characteristics. Analytical chemistry, 88(20), 10167-10175. https://doi.org/10.1021/acs.analchem.6b02721
Liu, Huijing, et al. "Solvatochromic Probes Displaying Unprecedented Organic Liquids Discriminating Characteristics." Analytical chemistry vol. 88,20 (2016): 10167-10175. doi: https://doi.org/10.1021/acs.analchem.6b02721
Liu H, Xu X, Shi Z, Liu K, Fang Y. Solvatochromic Probes Displaying Unprecedented Organic Liquids Discriminating Characteristics. Anal Chem. 2016 Oct 18;88(20):10167-10175. doi: 10.1021/acs.analchem.6b02721. Epub 2016 Oct 07. PMID: 27684283.
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Showing 1 to 12 of 283 entries