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Multidimensionality of delocalization indices and nucleus-independent chemical shifts in polycyclic aromatic hydrocarbons II: proof of further nonlocality.

Journal of computational chemistry

Fias S, Van Damme S, Bultinck P.
PMID: 20575013
J Comput Chem. 2010 Sep;31(12):2286-93. doi: 10.1002/jcc.21520.

In a recent contribution, we examined the effect of 10- and 14-center circuits on the nucleus-independent chemical shifts NICSs using multicenter bond indices (MCBIs) (Fias et al., J Comput Chem 2008, 29, 358). In this study, the nonlocal contributions...

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Fias S, Van Damme S, Bultinck P. Multidimensionality of delocalization indices and nucleus-independent chemical shifts in polycyclic aromatic hydrocarbons II: proof of further nonlocality. J Comput Chem. 2010;31(12):2286-93doi: 10.1002/jcc.21520.
Fias, S., Van Damme, S., & Bultinck, P. (2010). Multidimensionality of delocalization indices and nucleus-independent chemical shifts in polycyclic aromatic hydrocarbons II: proof of further nonlocality. Journal of computational chemistry, 31(12), 2286-93. https://doi.org/10.1002/jcc.21520
Fias, Stijn, et al. "Multidimensionality of delocalization indices and nucleus-independent chemical shifts in polycyclic aromatic hydrocarbons II: proof of further nonlocality." Journal of computational chemistry vol. 31,12 (2010): 2286-93. doi: https://doi.org/10.1002/jcc.21520
Fias S, Van Damme S, Bultinck P. Multidimensionality of delocalization indices and nucleus-independent chemical shifts in polycyclic aromatic hydrocarbons II: proof of further nonlocality. J Comput Chem. 2010 Sep;31(12):2286-93. doi: 10.1002/jcc.21520. PMID: 20575013.
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Variational second order density matrix study of F3-: importance of subspace constraints for size-consistency.

The Journal of chemical physics

van Aggelen H, Verstichel B, Bultinck P, Van Neck D, Ayers PW, Cooper DL.
PMID: 21303100
J Chem Phys. 2011 Feb 07;134(5):054115. doi: 10.1063/1.3532409.

Variational second order density matrix theory under "two-positivity" constraints tends to dissociate molecules into unphysical fractionally charged products with too low energies. We aim to construct a qualitatively correct potential energy surface for F(3)(-) by applying subspace energy constraints...

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van Aggelen H, Verstichel B, Bultinck P, et al. Variational second order density matrix study of F3-: importance of subspace constraints for size-consistency. J Chem Phys. 2011;134(5):054115doi: 10.1063/1.3532409.
van Aggelen, H., Verstichel, B., Bultinck, P., Van Neck, D., Ayers, P. W., & Cooper, D. L. (2011). Variational second order density matrix study of F3-: importance of subspace constraints for size-consistency. The Journal of chemical physics, 134(5), 054115. https://doi.org/10.1063/1.3532409
van Aggelen, Helen, et al. "Variational second order density matrix study of F3-: importance of subspace constraints for size-consistency." The Journal of chemical physics vol. 134,5 (2011): 054115. doi: https://doi.org/10.1063/1.3532409
van Aggelen H, Verstichel B, Bultinck P, Van Neck D, Ayers PW, Cooper DL. Variational second order density matrix study of F3-: importance of subspace constraints for size-consistency. J Chem Phys. 2011 Feb 07;134(5):054115. doi: 10.1063/1.3532409. PMID: 21303100.
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Extending Hirshfeld-I to bulk and periodic materials.

Journal of computational chemistry

Vanpoucke DE, Bultinck P, Van Driessche I.
PMID: 22926700
J Comput Chem. 2013 Feb 15;34(5):405-17. doi: 10.1002/jcc.23088. Epub 2012 Aug 24.

In this work, a method is described to extend the iterative Hirshfeld-I method, generally used for molecules, to periodic systems. The implementation makes use of precalculated pseudopotential-based electron density distributions, and it is shown that high-quality results are obtained...

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Vanpoucke DE, Bultinck P, Van Driessche I. Extending Hirshfeld-I to bulk and periodic materials. J Comput Chem. 2012;34(5):405-17doi: 10.1002/jcc.23088.
Vanpoucke, D. E., Bultinck, P., & Van Driessche, I. (2013). Extending Hirshfeld-I to bulk and periodic materials. Journal of computational chemistry, 34(5), 405-17. https://doi.org/10.1002/jcc.23088
Vanpoucke, Danny E P, et al. "Extending Hirshfeld-I to bulk and periodic materials." Journal of computational chemistry vol. 34,5 (2013): 405-17. doi: https://doi.org/10.1002/jcc.23088
Vanpoucke DE, Bultinck P, Van Driessche I. Extending Hirshfeld-I to bulk and periodic materials. J Comput Chem. 2013 Feb 15;34(5):405-17. doi: 10.1002/jcc.23088. Epub 2012 Aug 24. PMID: 22926700.
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Aromaticity of closed-shell charged polybenzenoid hydrocarbons.

The journal of physical chemistry. A

Ramos-Berdullas N, Radenković S, Bultinck P, Mandado M.
PMID: 23675945
J Phys Chem A. 2013 Jun 06;117(22):4679-87. doi: 10.1021/jp401629k. Epub 2013 May 28.

The aromatic stabilization of closed-shell charged polybenzenoid hydrocarbons (PBHs) has been scrutinized by means of energetic and magnetic aromaticity criteria and by direct measures of electron delocalization. Thus, topological resonance energies and their circuit contributions, ring current maps, and...

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Ramos-Berdullas N, Radenković S, Bultinck P, et al. Aromaticity of closed-shell charged polybenzenoid hydrocarbons. J Phys Chem A. 2013;117(22):4679-87doi: 10.1021/jp401629k.
Ramos-Berdullas, N., Radenković, S., Bultinck, P., & Mandado, M. (2013). Aromaticity of closed-shell charged polybenzenoid hydrocarbons. The journal of physical chemistry. A, 117(22), 4679-87. https://doi.org/10.1021/jp401629k
Ramos-Berdullas, Nicolás, et al. "Aromaticity of closed-shell charged polybenzenoid hydrocarbons." The journal of physical chemistry. A vol. 117,22 (2013): 4679-87. doi: https://doi.org/10.1021/jp401629k
Ramos-Berdullas N, Radenković S, Bultinck P, Mandado M. Aromaticity of closed-shell charged polybenzenoid hydrocarbons. J Phys Chem A. 2013 Jun 06;117(22):4679-87. doi: 10.1021/jp401629k. Epub 2013 May 28. PMID: 23675945.
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Comparative study of aromaticity in tetraoxa[8]circulenes.

The journal of physical chemistry. A

Radenković S, Gutman I, Bultinck P.
PMID: 22937838
J Phys Chem A. 2012 Sep 20;116(37):9421-30. doi: 10.1021/jp307281y. Epub 2012 Sep 11.

A detailed analysis of the local aromaticity in tetraoxa[8]circulene and its benzo-annelated derivates was performed by means of the energy effect (ef), multicenter delocalization indices (MCI), harmonic oscillator model of aromaticity (HOMA) index, nucleus independent chemical shifts (NICS), and...

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Radenković S, Gutman I, Bultinck P. Comparative study of aromaticity in tetraoxa[8]circulenes. J Phys Chem A. 2012;116(37):9421-30doi: 10.1021/jp307281y.
Radenković, S., Gutman, I., & Bultinck, P. (2012). Comparative study of aromaticity in tetraoxa[8]circulenes. The journal of physical chemistry. A, 116(37), 9421-30. https://doi.org/10.1021/jp307281y
Radenković, Slavko, et al. "Comparative study of aromaticity in tetraoxa[8]circulenes." The journal of physical chemistry. A vol. 116,37 (2012): 9421-30. doi: https://doi.org/10.1021/jp307281y
Radenković S, Gutman I, Bultinck P. Comparative study of aromaticity in tetraoxa[8]circulenes. J Phys Chem A. 2012 Sep 20;116(37):9421-30. doi: 10.1021/jp307281y. Epub 2012 Sep 11. PMID: 22937838.
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Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N-representability conditions.

The Journal of chemical physics

Alcoba DR, Torre A, Lain L, Massaccesi GE, Oña OB, Honoré EM, Poelmans W, Van Neck D, Bultinck P, De Baerdemacker S.
PMID: 29331147
J Chem Phys. 2018 Jan 14;148(2):024105. doi: 10.1063/1.5008811.

This work proposes the variational determination of two-electron reduced density matrices corresponding to the ground state of N-electron systems within the doubly occupied-configuration-interaction methodology. The P, Q, and G two-index N-representability conditions have been extended to the T1 and...

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Alcoba DR, Torre A, Lain L, et al. Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N-representability conditions. J Chem Phys. 2018;148(2):024105doi: 10.1063/1.5008811.
Alcoba, D. R., Torre, A., Lain, L., Massaccesi, G. E., Oña, O. B., Honoré, E. M., Poelmans, W., Van Neck, D., Bultinck, P., & De Baerdemacker, S. (2018). Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N-representability conditions. The Journal of chemical physics, 148(2), 024105. https://doi.org/10.1063/1.5008811
Alcoba, Diego R, et al. "Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N-representability conditions." The Journal of chemical physics vol. 148,2 (2018): 024105. doi: https://doi.org/10.1063/1.5008811
Alcoba DR, Torre A, Lain L, Massaccesi GE, Oña OB, Honoré EM, Poelmans W, Van Neck D, Bultinck P, De Baerdemacker S. Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N-representability conditions. J Chem Phys. 2018 Jan 14;148(2):024105. doi: 10.1063/1.5008811. PMID: 29331147.
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A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss.

Journal of computational chemistry

Ghillemijn D, Bultinck P, Van Neck D, Ayers PW.
PMID: 21328400
J Comput Chem. 2011 Jun;32(8):1561-7. doi: 10.1002/jcc.21734. Epub 2011 Feb 15.

Based on the so-called Hirshfeld atom in the molecule scheme, a new AIM method is presented. The method is similar to the Hirshfeld-I scheme, with the AIM weight function being constructed by minimizing the information loss upon formation of...

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Ghillemijn D, Bultinck P, Van Neck D, et al. A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss. J Comput Chem. 2011;32(8):1561-7doi: 10.1002/jcc.21734.
Ghillemijn, D., Bultinck, P., Van Neck, D., & Ayers, P. W. (2011). A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss. Journal of computational chemistry, 32(8), 1561-7. https://doi.org/10.1002/jcc.21734
Ghillemijn, Dieter, et al. "A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss." Journal of computational chemistry vol. 32,8 (2011): 1561-7. doi: https://doi.org/10.1002/jcc.21734
Ghillemijn D, Bultinck P, Van Neck D, Ayers PW. A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss. J Comput Chem. 2011 Jun;32(8):1561-7. doi: 10.1002/jcc.21734. Epub 2011 Feb 15. PMID: 21328400.
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Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices.

Journal of computational chemistry

Heyndrickx W, Salvador P, Bultinck P, Solà M, Matito E.
PMID: 20803487
J Comput Chem. 2011 Feb;32(3):386-95. doi: 10.1002/jcc.21621. Epub 2010 Aug 27.

Several definitions of an atom in a molecule (AIM) in three-dimensional (3D) space, including both fuzzy and disjoint domains, are used to calculate electron sharing indices (ESI) and related electronic aromaticity measures, namely, I(ring) and multicenter indices (MCI), for...

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Heyndrickx W, Salvador P, Bultinck P, et al. Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices. J Comput Chem. 2010;32(3):386-95doi: 10.1002/jcc.21621.
Heyndrickx, W., Salvador, P., Bultinck, P., Solà, M., & Matito, E. (2011). Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices. Journal of computational chemistry, 32(3), 386-95. https://doi.org/10.1002/jcc.21621
Heyndrickx, Wouter, et al. "Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices." Journal of computational chemistry vol. 32,3 (2011): 386-95. doi: https://doi.org/10.1002/jcc.21621
Heyndrickx W, Salvador P, Bultinck P, Solà M, Matito E. Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices. J Comput Chem. 2011 Feb;32(3):386-95. doi: 10.1002/jcc.21621. Epub 2010 Aug 27. PMID: 20803487.
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Mapping Topological to Conformal Field Theories through strange Correlators.

Physical review letters

Vanhove R, Bal M, Williamson DJ, Bultinck N, Haegeman J, Verstraete F.
PMID: 30411961
Phys Rev Lett. 2018 Oct 26;121(17):177203. doi: 10.1103/PhysRevLett.121.177203.

We extend the concept of strange correlators, defined for symmetry-protected phases in You et al. [Phys. Rev. Lett. 112, 247202 (2014)PRLTAO0031-900710.1103/PhysRevLett.112.247202], to topological phases of matter by taking the inner product between string-net ground states and product states. The...

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Vanhove R, Bal M, Williamson DJ, et al. Mapping Topological to Conformal Field Theories through strange Correlators. Phys Rev Lett. 2018;121(17):177203doi: 10.1103/PhysRevLett.121.177203.
Vanhove, R., Bal, M., Williamson, D. J., Bultinck, N., Haegeman, J., & Verstraete, F. (2018). Mapping Topological to Conformal Field Theories through strange Correlators. Physical review letters, 121(17), 177203. https://doi.org/10.1103/PhysRevLett.121.177203
Vanhove, Robijn, et al. "Mapping Topological to Conformal Field Theories through strange Correlators." Physical review letters vol. 121,17 (2018): 177203. doi: https://doi.org/10.1103/PhysRevLett.121.177203
Vanhove R, Bal M, Williamson DJ, Bultinck N, Haegeman J, Verstraete F. Mapping Topological to Conformal Field Theories through strange Correlators. Phys Rev Lett. 2018 Oct 26;121(17):177203. doi: 10.1103/PhysRevLett.121.177203. PMID: 30411961.
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Epidermal cell division and cell elongation in two Aegilops species with contrasting leaf elongation rates.

Functional plant biology : FPB

Bultynck L, Fiorani F, Volkenburgh EV, Lambers H.
PMID: 32689027
Funct Plant Biol. 2003 May;30(4):425-432. doi: 10.1071/FP02217.

The 2-fold difference in final length of leaf number three on the main stem between the fast-growing Aegilops tauschii L. and the slow-growing Aegilops caudata L. is correlated with a difference in leaf elongation rate (LER), and not in...

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Bultynck L, Fiorani F, Volkenburgh EV, et al. Epidermal cell division and cell elongation in two Aegilops species with contrasting leaf elongation rates. Funct Plant Biol. 2003;30(4):425-432doi: 10.1071/FP02217.
Bultynck, L., Fiorani, F., Volkenburgh, E. V., & Lambers, H. (2003). Epidermal cell division and cell elongation in two Aegilops species with contrasting leaf elongation rates. Functional plant biology : FPB, 30(4), 425-432. https://doi.org/10.1071/FP02217
Bultynck, Lieve, et al. "Epidermal cell division and cell elongation in two Aegilops species with contrasting leaf elongation rates." Functional plant biology : FPB vol. 30,4 (2003): 425-432. doi: https://doi.org/10.1071/FP02217
Bultynck L, Fiorani F, Volkenburgh EV, Lambers H. Epidermal cell division and cell elongation in two Aegilops species with contrasting leaf elongation rates. Funct Plant Biol. 2003 May;30(4):425-432. doi: 10.1071/FP02217. PMID: 32689027.
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The ER Stress Inducer l-Azetidine-2-Carboxylic Acid Elevates the Levels of Phospho-eIF2α and of LC3-II in a Ca.

Cells

Roest G, Hesemans E, Welkenhuyzen K, Luyten T, Engedal N, Bultynck G, Parys JB.
PMID: 30513588
Cells. 2018 Nov 30;7(12). doi: 10.3390/cells7120239.

Accumulation of misfolded proteins in the endoplasmic reticulum (ER) activates the unfolded protein response (UPR) to reduce protein load and restore homeostasis, including via induction of autophagy. We used the proline analogue l-azetidine-2-carboxylic acid (AZC) to induce ER stress,...

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Roest G, Hesemans E, Welkenhuyzen K, et al. The ER Stress Inducer l-Azetidine-2-Carboxylic Acid Elevates the Levels of Phospho-eIF2α and of LC3-II in a Ca. Cells. 2018;7(12)doi: 10.3390/cells7120239.
Roest, G., Hesemans, E., Welkenhuyzen, K., Luyten, T., Engedal, N., Bultynck, G., & Parys, J. B. (2018). The ER Stress Inducer l-Azetidine-2-Carboxylic Acid Elevates the Levels of Phospho-eIF2α and of LC3-II in a Ca. Cells, 7(12), . https://doi.org/10.3390/cells7120239
Roest, Gemma, et al. "The ER Stress Inducer l-Azetidine-2-Carboxylic Acid Elevates the Levels of Phospho-eIF2α and of LC3-II in a Ca." Cells vol. 7,12 (2018). doi: https://doi.org/10.3390/cells7120239
Roest G, Hesemans E, Welkenhuyzen K, Luyten T, Engedal N, Bultynck G, Parys JB. The ER Stress Inducer l-Azetidine-2-Carboxylic Acid Elevates the Levels of Phospho-eIF2α and of LC3-II in a Ca. Cells. 2018 Nov 30;7(12). doi: 10.3390/cells7120239. PMID: 30513588; PMCID: PMC6316609.
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Uniting the divergent Wolfram syndrome-linked proteins WFS1 and CISD2 as modulators of Ca.

Science signaling

Loncke J, Vervliet T, Parys JB, Kaasik A, Bultynck G.
PMID: 34582248
Sci Signal. 2021 Sep 28;14(702):eabc6165. doi: 10.1126/scisignal.abc6165. Epub 2021 Sep 28.

[Figure: see text].

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Loncke J, Vervliet T, Parys JB, et al. Uniting the divergent Wolfram syndrome-linked proteins WFS1 and CISD2 as modulators of Ca. Sci Signal. 2021;14(702):eabc6165doi: 10.1126/scisignal.abc6165.
Loncke, J., Vervliet, T., Parys, J. B., Kaasik, A., & Bultynck, G. (2021). Uniting the divergent Wolfram syndrome-linked proteins WFS1 and CISD2 as modulators of Ca. Science signaling, 14(702), eabc6165. https://doi.org/10.1126/scisignal.abc6165
Loncke, Jens, et al. "Uniting the divergent Wolfram syndrome-linked proteins WFS1 and CISD2 as modulators of Ca." Science signaling vol. 14,702 (2021): eabc6165. doi: https://doi.org/10.1126/scisignal.abc6165
Loncke J, Vervliet T, Parys JB, Kaasik A, Bultynck G. Uniting the divergent Wolfram syndrome-linked proteins WFS1 and CISD2 as modulators of Ca. Sci Signal. 2021 Sep 28;14(702):eabc6165. doi: 10.1126/scisignal.abc6165. Epub 2021 Sep 28. PMID: 34582248.
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Showing 13 to 24 of 150 entries