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Triazolinediones enable ultrafast and reversible click chemistry for the design of dynamic polymer systems.

Nature chemistry

Billiet S, De Bruycker K, Driessen F, Goossens H, Van Speybroeck V, Winne JM, Du Prez FE.
PMID: 25143218
Nat Chem. 2014 Sep;6(9):815-21. doi: 10.1038/nchem.2023. Epub 2014 Aug 11.

With its focus on synthetic reactions that are highly specific and reliable, 'click' chemistry has become a valuable tool for many scientific research areas and applications. Combining the modular, covalently bonded nature of click-chemistry linkages with an ability to...

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Billiet S, De Bruycker K, Driessen F, et al. Triazolinediones enable ultrafast and reversible click chemistry for the design of dynamic polymer systems. Nat Chem. 2014;6(9):815-21doi: 10.1038/nchem.2023.
Billiet, S., De Bruycker, K., Driessen, F., Goossens, H., Van Speybroeck, V., Winne, J. M., & Du Prez, F. E. (2014). Triazolinediones enable ultrafast and reversible click chemistry for the design of dynamic polymer systems. Nature chemistry, 6(9), 815-21. https://doi.org/10.1038/nchem.2023
Billiet, Stijn, et al. "Triazolinediones enable ultrafast and reversible click chemistry for the design of dynamic polymer systems." Nature chemistry vol. 6,9 (2014): 815-21. doi: https://doi.org/10.1038/nchem.2023
Billiet S, De Bruycker K, Driessen F, Goossens H, Van Speybroeck V, Winne JM, Du Prez FE. Triazolinediones enable ultrafast and reversible click chemistry for the design of dynamic polymer systems. Nat Chem. 2014 Sep;6(9):815-21. doi: 10.1038/nchem.2023. Epub 2014 Aug 11. PMID: 25143218.
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Reliably Modeling the Mechanical Stability of Rigid and Flexible Metal-Organic Frameworks.

Accounts of chemical research

Rogge SMJ, Waroquier M, Van Speybroeck V.
PMID: 29155552
Acc Chem Res. 2018 Jan 16;51(1):138-148. doi: 10.1021/acs.accounts.7b00404. Epub 2017 Nov 20.

Over the past two decades, metal-organic frameworks (MOFs) have matured from interesting academic peculiarities toward a continuously expanding class of hybrid, nanoporous materials tuned for targeted technological applications such as gas storage and heterogeneous catalysis. These oft-times crystalline materials,...

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Rogge SMJ, Waroquier M, Van Speybroeck V. Reliably Modeling the Mechanical Stability of Rigid and Flexible Metal-Organic Frameworks. Acc Chem Res. 2017;51(1):138-148doi: 10.1021/acs.accounts.7b00404.
Rogge, S. M. J., Waroquier, M., & Van Speybroeck, V. (2018). Reliably Modeling the Mechanical Stability of Rigid and Flexible Metal-Organic Frameworks. Accounts of chemical research, 51(1), 138-148. https://doi.org/10.1021/acs.accounts.7b00404
Rogge, Sven M J, et al. "Reliably Modeling the Mechanical Stability of Rigid and Flexible Metal-Organic Frameworks." Accounts of chemical research vol. 51,1 (2018): 138-148. doi: https://doi.org/10.1021/acs.accounts.7b00404
Rogge SMJ, Waroquier M, Van Speybroeck V. Reliably Modeling the Mechanical Stability of Rigid and Flexible Metal-Organic Frameworks. Acc Chem Res. 2018 Jan 16;51(1):138-148. doi: 10.1021/acs.accounts.7b00404. Epub 2017 Nov 20. PMID: 29155552; PMCID: PMC5772196.
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Ab Initio Parametrized Force Field for the Flexible Metal-Organic Framework MIL-53(Al).

Journal of chemical theory and computation

Vanduyfhuys L, Verstraelen T, Vandichel M, Waroquier M, Van Speybroeck V.
PMID: 26605731
J Chem Theory Comput. 2012 Sep 11;8(9):3217-31. doi: 10.1021/ct300172m. Epub 2012 Aug 20.

A force field is proposed for the flexible metal-organic framework MIL-53(Al), which is calibrated using density functional theory calculations on nonperiodic clusters. The force field has three main contributions: an electrostatic term based on atomic charges derived with a...

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Vanduyfhuys L, Verstraelen T, Vandichel M, et al. Ab Initio Parametrized Force Field for the Flexible Metal-Organic Framework MIL-53(Al). J Chem Theory Comput. 2012;8(9):3217-31doi: 10.1021/ct300172m.
Vanduyfhuys, L., Verstraelen, T., Vandichel, M., Waroquier, M., & Van Speybroeck, V. (2012). Ab Initio Parametrized Force Field for the Flexible Metal-Organic Framework MIL-53(Al). Journal of chemical theory and computation, 8(9), 3217-31. https://doi.org/10.1021/ct300172m
Vanduyfhuys, L, et al. "Ab Initio Parametrized Force Field for the Flexible Metal-Organic Framework MIL-53(Al)." Journal of chemical theory and computation vol. 8,9 (2012): 3217-31. doi: https://doi.org/10.1021/ct300172m
Vanduyfhuys L, Verstraelen T, Vandichel M, Waroquier M, Van Speybroeck V. Ab Initio Parametrized Force Field for the Flexible Metal-Organic Framework MIL-53(Al). J Chem Theory Comput. 2012 Sep 11;8(9):3217-31. doi: 10.1021/ct300172m. Epub 2012 Aug 20. PMID: 26605731.
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Reactivity of 3-Oxo-β-lactams with Respect to Primary Amines-An Experimental and Computational Approach.

Chemistry (Weinheim an der Bergstrasse, Germany)

Piens N, Goossens H, Hertsen D, Deketelaere S, Crul L, Demeurisse L, De Moor J, Van den Broeck E, Mollet K, Van Hecke K, Van Speybroeck V, D'hooghe M.
PMID: 29024090
Chemistry. 2017 Dec 19;23(71):18002-18009. doi: 10.1002/chem.201703852. Epub 2017 Dec 04.

The reactivity of 3-oxo-β-lactams with respect to primary amines was investigated in depth. Depending on the specific azetidin-2-one C4 substituent, this reaction was shown to selectively produce 3-imino-β-lactams (through dehydration), α-aminoamides (through CO elimination), or ethanediamides (through an unprecedented...

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Piens N, Goossens H, Hertsen D, et al. Reactivity of 3-Oxo-β-lactams with Respect to Primary Amines-An Experimental and Computational Approach. Chemistry. 2017;23(71):18002-18009doi: 10.1002/chem.201703852.
Piens, N., Goossens, H., Hertsen, D., Deketelaere, S., Crul, L., Demeurisse, L., De Moor, J., Van den Broeck, E., Mollet, K., Van Hecke, K., Van Speybroeck, V., & D'hooghe, M. (2017). Reactivity of 3-Oxo-β-lactams with Respect to Primary Amines-An Experimental and Computational Approach. Chemistry (Weinheim an der Bergstrasse, Germany), 23(71), 18002-18009. https://doi.org/10.1002/chem.201703852
Piens, Nicola, et al. "Reactivity of 3-Oxo-β-lactams with Respect to Primary Amines-An Experimental and Computational Approach." Chemistry (Weinheim an der Bergstrasse, Germany) vol. 23,71 (2017): 18002-18009. doi: https://doi.org/10.1002/chem.201703852
Piens N, Goossens H, Hertsen D, Deketelaere S, Crul L, Demeurisse L, De Moor J, Van den Broeck E, Mollet K, Van Hecke K, Van Speybroeck V, D'hooghe M. Reactivity of 3-Oxo-β-lactams with Respect to Primary Amines-An Experimental and Computational Approach. Chemistry. 2017 Dec 19;23(71):18002-18009. doi: 10.1002/chem.201703852. Epub 2017 Dec 04. PMID: 29024090.
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Reproducibility in density functional theory calculations of solids.

Science (New York, N.Y.)

Lejaeghere K, Bihlmayer G, Björkman T, Blaha P, Blügel S, Blum V, Caliste D, Castelli IE, Clark SJ, Dal Corso A, de Gironcoli S, Deutsch T, Dewhurst JK, Di Marco I, Draxl C, Dułak M, Eriksson O, Flores-Livas JA, Garrity KF, Genovese L, Giannozzi P, Giantomassi M, Goedecker S, Gonze X, Grånäs O, Gross EK, Gulans A, Gygi F, Hamann DR, Hasnip PJ, Holzwarth NA, Iuşan D, Jochym DB, Jollet F, Jones D, Kresse G, Koepernik K, Küçükbenli E, Kvashnin YO, Locht IL, Lubeck S, Marsman M, Marzari N, Nitzsche U, Nordström L, Ozaki T, Paulatto L, Pickard CJ, Poelmans W, Probert MI, Refson K, Richter M, Rignanese GM, Saha S, Scheffler M, Schlipf M, Schwarz K, Sharma S, Tavazza F, Thunström P, Tkatchenko A, Torrent M, Vanderbilt D, van Setten MJ, Van Speybroeck V, Wills JM, Yates JR, Zhang GX, Cottenier S.
PMID: 27013736
Science. 2016 Mar 25;351(6280):aad3000. doi: 10.1126/science.aad3000.

The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the reproducibility of...

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Lejaeghere K, Bihlmayer G, Björkman T, et al. Reproducibility in density functional theory calculations of solids. Science. 2016;351(6280):aad3000doi: 10.1126/science.aad3000.
Lejaeghere, K., Bihlmayer, G., Björkman, T., Blaha, P., Blügel, S., Blum, V., Caliste, D., Castelli, I. E., Clark, S. J., Dal Corso, A., de Gironcoli, S., Deutsch, T., Dewhurst, J. K., Di Marco, I., Draxl, C., Dułak, M., Eriksson, O., Flores-Livas, J. A., Garrity, K. F., Genovese, L., Giannozzi, P., Giantomassi, M., Goedecker, S., Gonze, X., Grånäs, O., Gross, E. K., Gulans, A., Gygi, F., Hamann, D. R., Hasnip, P. J., Holzwarth, N. A., Iuşan, D., Jochym, D. B., Jollet, F., Jones, D., Kresse, G., Koepernik, K., Küçükbenli, E., Kvashnin, Y. O., Locht, I. L., Lubeck, S., Marsman, M., Marzari, N., Nitzsche, U., Nordström, L., Ozaki, T., Paulatto, L., Pickard, C. J., Poelmans, W., Probert, M. I., Refson, K., Richter, M., Rignanese, G. M., Saha, S., Scheffler, M., Schlipf, M., Schwarz, K., Sharma, S., Tavazza, F., Thunström, P., Tkatchenko, A., Torrent, M., Vanderbilt, D., van Setten, M. J., Van Speybroeck, V., Wills, J. M., Yates, J. R., Zhang, G. X., & Cottenier, S. (2016). Reproducibility in density functional theory calculations of solids. Science (New York, N.Y.), 351(6280), aad3000. https://doi.org/10.1126/science.aad3000
Lejaeghere, Kurt, et al. "Reproducibility in density functional theory calculations of solids." Science (New York, N.Y.) vol. 351,6280 (2016): aad3000. doi: https://doi.org/10.1126/science.aad3000
Lejaeghere K, Bihlmayer G, Björkman T, Blaha P, Blügel S, Blum V, Caliste D, Castelli IE, Clark SJ, Dal Corso A, de Gironcoli S, Deutsch T, Dewhurst JK, Di Marco I, Draxl C, Dułak M, Eriksson O, Flores-Livas JA, Garrity KF, Genovese L, Giannozzi P, Giantomassi M, Goedecker S, Gonze X, Grånäs O, Gross EK, Gulans A, Gygi F, Hamann DR, Hasnip PJ, Holzwarth NA, Iuşan D, Jochym DB, Jollet F, Jones D, Kresse G, Koepernik K, Küçükbenli E, Kvashnin YO, Locht IL, Lubeck S, Marsman M, Marzari N, Nitzsche U, Nordström L, Ozaki T, Paulatto L, Pickard CJ, Poelmans W, Probert MI, Refson K, Richter M, Rignanese GM, Saha S, Scheffler M, Schlipf M, Schwarz K, Sharma S, Tavazza F, Thunström P, Tkatchenko A, Torrent M, Vanderbilt D, van Setten MJ, Van Speybroeck V, Wills JM, Yates JR, Zhang GX, Cottenier S. Reproducibility in density functional theory calculations of solids. Science. 2016 Mar 25;351(6280):aad3000. doi: 10.1126/science.aad3000. PMID: 27013736.
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A Breathing Zirconium Metal-Organic Framework with Reversible Loss of Crystallinity by Correlated Nanodomain Formation.

Chemistry (Weinheim an der Bergstrasse, Germany)

Bueken B, Vermoortele F, Cliffe MJ, Wharmby MT, Foucher D, Wieme J, Vanduyfhuys L, Martineau C, Stock N, Taulelle F, Van Speybroeck V, Goodwin AL, De Vos D.
PMID: 26865194
Chemistry. 2016 Mar 01;22(10):3264-3267. doi: 10.1002/chem.201600330. Epub 2016 Feb 11.

The isoreticular analogue of the metal-organic framework UiO-66(Zr), synthesized with the flexible trans-1,4-cyclohexanedicarboxylic acid as linker, shows a peculiar breathing behavior by reversibly losing long-range crystalline order upon evacuation. The underlying flexibility is attributed to a concerted conformational contraction...

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Bueken B, Vermoortele F, Cliffe MJ, et al. A Breathing Zirconium Metal-Organic Framework with Reversible Loss of Crystallinity by Correlated Nanodomain Formation. Chemistry. 2016;22(10):3264-3267doi: 10.1002/chem.201600330.
Bueken, B., Vermoortele, F., Cliffe, M. J., Wharmby, M. T., Foucher, D., Wieme, J., Vanduyfhuys, L., Martineau, C., Stock, N., Taulelle, F., Van Speybroeck, V., Goodwin, A. L., & De Vos, D. (2016). A Breathing Zirconium Metal-Organic Framework with Reversible Loss of Crystallinity by Correlated Nanodomain Formation. Chemistry (Weinheim an der Bergstrasse, Germany), 22(10), 3264-3267. https://doi.org/10.1002/chem.201600330
Bueken, Bart, et al. "A Breathing Zirconium Metal-Organic Framework with Reversible Loss of Crystallinity by Correlated Nanodomain Formation." Chemistry (Weinheim an der Bergstrasse, Germany) vol. 22,10 (2016): 3264-3267. doi: https://doi.org/10.1002/chem.201600330
Bueken B, Vermoortele F, Cliffe MJ, Wharmby MT, Foucher D, Wieme J, Vanduyfhuys L, Martineau C, Stock N, Taulelle F, Van Speybroeck V, Goodwin AL, De Vos D. A Breathing Zirconium Metal-Organic Framework with Reversible Loss of Crystallinity by Correlated Nanodomain Formation. Chemistry. 2016 Mar 01;22(10):3264-3267. doi: 10.1002/chem.201600330. Epub 2016 Feb 11. PMID: 26865194.
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Influence of Solvation and Dynamics on the Mechanism and Kinetics of Nucleophilic Aromatic Substitution Reactions in Liquid Ammonia.

The Journal of organic chemistry

Moors SL, Brigou B, Hertsen D, Pinter B, Geerlings P, Van Speybroeck V, Catak S, De Proft F.
PMID: 26800020
J Org Chem. 2016 Feb 19;81(4):1635-44. doi: 10.1021/acs.joc.5b02794. Epub 2016 Feb 05.

The role of the solvent and the influence of dynamics on the kinetics and mechanism of the SNAr reaction of several halonitrobenzenes in liquid ammonia, using both static calculations and dynamic ab initio molecular dynamics simulations, are investigated. A...

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Moors SL, Brigou B, Hertsen D, et al. Influence of Solvation and Dynamics on the Mechanism and Kinetics of Nucleophilic Aromatic Substitution Reactions in Liquid Ammonia. J Org Chem. 2016;81(4):1635-44doi: 10.1021/acs.joc.5b02794.
Moors, S. L., Brigou, B., Hertsen, D., Pinter, B., Geerlings, P., Van Speybroeck, V., Catak, S., & De Proft, F. (2016). Influence of Solvation and Dynamics on the Mechanism and Kinetics of Nucleophilic Aromatic Substitution Reactions in Liquid Ammonia. The Journal of organic chemistry, 81(4), 1635-44. https://doi.org/10.1021/acs.joc.5b02794
Moors, Samuel L C, et al. "Influence of Solvation and Dynamics on the Mechanism and Kinetics of Nucleophilic Aromatic Substitution Reactions in Liquid Ammonia." The Journal of organic chemistry vol. 81,4 (2016): 1635-44. doi: https://doi.org/10.1021/acs.joc.5b02794
Moors SL, Brigou B, Hertsen D, Pinter B, Geerlings P, Van Speybroeck V, Catak S, De Proft F. Influence of Solvation and Dynamics on the Mechanism and Kinetics of Nucleophilic Aromatic Substitution Reactions in Liquid Ammonia. J Org Chem. 2016 Feb 19;81(4):1635-44. doi: 10.1021/acs.joc.5b02794. Epub 2016 Feb 05. PMID: 26800020.
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The Gradient Curves Method:  An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data.

Journal of chemical theory and computation

Verstraelen T, Van Neck D, Ayers PW, Van Speybroeck V, Waroquier M.
PMID: 26633214
J Chem Theory Comput. 2007 Jul;3(4):1420-34. doi: 10.1021/ct6002093.

A novel force-field development strategy is proposed that tackles the well-known difficulty of parameter correlations arising in a conventional least-squares optimization. In the first step of the new gradient curves method (GCM), continuity criteria are imposed to transform the...

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Verstraelen T, Van Neck D, Ayers PW, et al. The Gradient Curves Method:  An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data. J Chem Theory Comput. 2007;3(4):1420-34doi: 10.1021/ct6002093.
Verstraelen, T., Van Neck, D., Ayers, P. W., Van Speybroeck, V., & Waroquier, M. (2007). The Gradient Curves Method:  An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data. Journal of chemical theory and computation, 3(4), 1420-34. https://doi.org/10.1021/ct6002093
Verstraelen, T, et al. "The Gradient Curves Method:  An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data." Journal of chemical theory and computation vol. 3,4 (2007): 1420-34. doi: https://doi.org/10.1021/ct6002093
Verstraelen T, Van Neck D, Ayers PW, Van Speybroeck V, Waroquier M. The Gradient Curves Method:  An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data. J Chem Theory Comput. 2007 Jul;3(4):1420-34. doi: 10.1021/ct6002093. PMID: 26633214.
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X- (X = O, S, Se) Ions in alkali halide lattices through density functional calculations. 2. Interstitial defect models.

The journal of physical chemistry. B

Van Speybroeck V, Stevens F, Pauwels E, Vrielinck H, Callens F, Waroquier M.
PMID: 16623498
J Phys Chem B. 2006 Apr 27;110(16):8213-8. doi: 10.1021/jp057010c.

Density functional theory techniques are used to investigate the defect structure of X- (X = O, S, Se) ions in MZ (M = Na, K, Rb and Z = Cl, Br) alkali halides which exhibit monoclinic-I g-tensor symmetry, using...

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Van Speybroeck V, Stevens F, Pauwels E, et al. X- (X = O, S, Se) Ions in alkali halide lattices through density functional calculations. 2. Interstitial defect models. J Phys Chem B. 2006;110(16):8213-8doi: 10.1021/jp057010c.
Van Speybroeck, V., Stevens, F., Pauwels, E., Vrielinck, H., Callens, F., & Waroquier, M. (2006). X- (X = O, S, Se) Ions in alkali halide lattices through density functional calculations. 2. Interstitial defect models. The journal of physical chemistry. B, 110(16), 8213-8. https://doi.org/10.1021/jp057010c
Van Speybroeck, V, et al. "X- (X = O, S, Se) Ions in alkali halide lattices through density functional calculations. 2. Interstitial defect models." The journal of physical chemistry. B vol. 110,16 (2006): 8213-8. doi: https://doi.org/10.1021/jp057010c
Van Speybroeck V, Stevens F, Pauwels E, Vrielinck H, Callens F, Waroquier M. X- (X = O, S, Se) Ions in alkali halide lattices through density functional calculations. 2. Interstitial defect models. J Phys Chem B. 2006 Apr 27;110(16):8213-8. doi: 10.1021/jp057010c. PMID: 16623498.
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Efficient use of bifunctional acid-base properties for alkylammonium formation in amine-substituted zeolites.

Journal of the American Chemical Society

Lesthaeghe D, Van Speybroeck V, Waroquier M.
PMID: 15281788
J Am Chem Soc. 2004 Aug 04;126(30):9162-3. doi: 10.1021/ja048305r.

The formation of alkylammonium groups in amine-doped zeolites is studied using density functional theory on small clusters representing the chemically active site. The presence of both strong Lewis base and Brønsted acid sites leads to a significant lowering of...

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Lesthaeghe D, Van Speybroeck V, Waroquier M. Efficient use of bifunctional acid-base properties for alkylammonium formation in amine-substituted zeolites. J Am Chem Soc. 2004;126(30):9162-3doi: 10.1021/ja048305r.
Lesthaeghe, D., Van Speybroeck, V., & Waroquier, M. (2004). Efficient use of bifunctional acid-base properties for alkylammonium formation in amine-substituted zeolites. Journal of the American Chemical Society, 126(30), 9162-3. https://doi.org/10.1021/ja048305r
Lesthaeghe, David, et al. "Efficient use of bifunctional acid-base properties for alkylammonium formation in amine-substituted zeolites." Journal of the American Chemical Society vol. 126,30 (2004): 9162-3. doi: https://doi.org/10.1021/ja048305r
Lesthaeghe D, Van Speybroeck V, Waroquier M. Efficient use of bifunctional acid-base properties for alkylammonium formation in amine-substituted zeolites. J Am Chem Soc. 2004 Aug 04;126(30):9162-3. doi: 10.1021/ja048305r. PMID: 15281788.
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The remarkable catalytic activity of the saturated metal organic framework V-MIL-47 in the cyclohexene oxidation.

Chemical communications (Cambridge, England)

Leus K, Muylaert I, Vandichel M, Marin GB, Waroquier M, Van Speybroeck V, Van der Voort P.
PMID: 20563337
Chem Commun (Camb). 2010 Jul 28;46(28):5085-7. doi: 10.1039/c0cc01506g. Epub 2010 Jun 18.

The remarkable catalytic activity of the saturated metal organic framework MIL-47 in the epoxidation of cyclohexene is elucidated by means of both experimental results and theoretical calculations.

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Leus K, Muylaert I, Vandichel M, et al. The remarkable catalytic activity of the saturated metal organic framework V-MIL-47 in the cyclohexene oxidation. Chem Commun (Camb). 2010;46(28):5085-7doi: 10.1039/c0cc01506g.
Leus, K., Muylaert, I., Vandichel, M., Marin, G. B., Waroquier, M., Van Speybroeck, V., & Van der Voort, P. (2010). The remarkable catalytic activity of the saturated metal organic framework V-MIL-47 in the cyclohexene oxidation. Chemical communications (Cambridge, England), 46(28), 5085-7. https://doi.org/10.1039/c0cc01506g
Leus, Karen, et al. "The remarkable catalytic activity of the saturated metal organic framework V-MIL-47 in the cyclohexene oxidation." Chemical communications (Cambridge, England) vol. 46,28 (2010): 5085-7. doi: https://doi.org/10.1039/c0cc01506g
Leus K, Muylaert I, Vandichel M, Marin GB, Waroquier M, Van Speybroeck V, Van der Voort P. The remarkable catalytic activity of the saturated metal organic framework V-MIL-47 in the cyclohexene oxidation. Chem Commun (Camb). 2010 Jul 28;46(28):5085-7. doi: 10.1039/c0cc01506g. Epub 2010 Jun 18. PMID: 20563337.
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Bond dissociation enthalpies of large aromatic carbon-centered radicals.

The journal of physical chemistry. A

Hemelsoet K, Van Speybroeck V, Waroquier M.
PMID: 19053570
J Phys Chem A. 2008 Dec 25;112(51):13566-73. doi: 10.1021/jp801551c.

Carbon-hydrogen bond dissociation enthalpy (BDE) values are computed for the class of benzylic radicals. An extended and representative set of large methylated polyaromatics has been submitted to an accurate computational study using various levels of theory. The hybrid B3P86...

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Hemelsoet K, Van Speybroeck V, Waroquier M. Bond dissociation enthalpies of large aromatic carbon-centered radicals. J Phys Chem A. 2008;112(51):13566-73doi: 10.1021/jp801551c.
Hemelsoet, K., Van Speybroeck, V., & Waroquier, M. (2008). Bond dissociation enthalpies of large aromatic carbon-centered radicals. The journal of physical chemistry. A, 112(51), 13566-73. https://doi.org/10.1021/jp801551c
Hemelsoet, Karen, et al. "Bond dissociation enthalpies of large aromatic carbon-centered radicals." The journal of physical chemistry. A vol. 112,51 (2008): 13566-73. doi: https://doi.org/10.1021/jp801551c
Hemelsoet K, Van Speybroeck V, Waroquier M. Bond dissociation enthalpies of large aromatic carbon-centered radicals. J Phys Chem A. 2008 Dec 25;112(51):13566-73. doi: 10.1021/jp801551c. PMID: 19053570.
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Showing 1 to 12 of 150 entries