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Separation of dynamic and nondynamic correlation.

Physical chemistry chemical physics : PCCP

Ramos-Cordoba E, Salvador P, Matito E.
PMID: 27523386
Phys Chem Chem Phys. 2016 Aug 24;18(34):24015-23. doi: 10.1039/c6cp03072f.

The account of electron correlation and its efficient separation into dynamic and nondynamic parts plays a key role in the development of computational methods. In this paper we suggest a physically-sound matrix formulation to split electron correlation into dynamic...

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Ramos-Cordoba E, Salvador P, Matito E. Separation of dynamic and nondynamic correlation. Phys Chem Chem Phys. 2016;18(34):24015-23doi: 10.1039/c6cp03072f.
Ramos-Cordoba, E., Salvador, P., & Matito, E. (2016). Separation of dynamic and nondynamic correlation. Physical chemistry chemical physics : PCCP, 18(34), 24015-23. https://doi.org/10.1039/c6cp03072f
Ramos-Cordoba, Eloy, et al. "Separation of dynamic and nondynamic correlation." Physical chemistry chemical physics : PCCP vol. 18,34 (2016): 24015-23. doi: https://doi.org/10.1039/c6cp03072f
Ramos-Cordoba E, Salvador P, Matito E. Separation of dynamic and nondynamic correlation. Phys Chem Chem Phys. 2016 Aug 24;18(34):24015-23. doi: 10.1039/c6cp03072f. PMID: 27523386.
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A theoretical study of the aromaticity in neutral and anionic borole compounds.

Dalton transactions (Cambridge, England : 2003)

Jimenez-Halla JO, Matito E, Solà M, Braunschweig H, Hörl C, Krummenacher I, Wahler J.
PMID: 25494445
Dalton Trans. 2015 Apr 21;44(15):6740-7. doi: 10.1039/c4dt03445g.

In this contribution, we have evaluated the (anti)aromatic character of thirty-four different borole compounds in their neutral and reduced states based on two aromaticity indices, namely nucleus-independent chemical shift (NICS) and multicenter indices (MCI), calculated at the PBE0/6-31+G(d,p) level...

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Jimenez-Halla JO, Matito E, Solà M, et al. A theoretical study of the aromaticity in neutral and anionic borole compounds. Dalton Trans. 2015;44(15):6740-7doi: 10.1039/c4dt03445g.
Jimenez-Halla, J. O., Matito, E., Solà, M., Braunschweig, H., Hörl, C., Krummenacher, I., & Wahler, J. (2015). A theoretical study of the aromaticity in neutral and anionic borole compounds. Dalton transactions (Cambridge, England : 2003), 44(15), 6740-7. https://doi.org/10.1039/c4dt03445g
Jimenez-Halla, J Oscar C, et al. "A theoretical study of the aromaticity in neutral and anionic borole compounds." Dalton transactions (Cambridge, England : 2003) vol. 44,15 (2015): 6740-7. doi: https://doi.org/10.1039/c4dt03445g
Jimenez-Halla JO, Matito E, Solà M, Braunschweig H, Hörl C, Krummenacher I, Wahler J. A theoretical study of the aromaticity in neutral and anionic borole compounds. Dalton Trans. 2015 Apr 21;44(15):6740-7. doi: 10.1039/c4dt03445g. PMID: 25494445.
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Electron Localization Function at the Correlated Level: A Natural Orbital Formulation.

Journal of chemical theory and computation

Feixas F, Matito E, Duran M, Solà M, Silvi B.
PMID: 26606368
J Chem Theory Comput. 2011 Apr 12;7(4):1231. doi: 10.1021/ct2001123. Epub 2011 Mar 04.

No abstract available.

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Feixas F, Matito E, Duran M, et al. Electron Localization Function at the Correlated Level: A Natural Orbital Formulation. J Chem Theory Comput. 2011;7(4):1231doi: 10.1021/ct2001123.
Feixas, F., Matito, E., Duran, M., Solà, M., & Silvi, B. (2011). Electron Localization Function at the Correlated Level: A Natural Orbital Formulation. Journal of chemical theory and computation, 7(4), 1231. https://doi.org/10.1021/ct2001123
Feixas, Ferran, et al. "Electron Localization Function at the Correlated Level: A Natural Orbital Formulation." Journal of chemical theory and computation vol. 7,4 (2011): 1231. doi: https://doi.org/10.1021/ct2001123
Feixas F, Matito E, Duran M, Solà M, Silvi B. Electron Localization Function at the Correlated Level: A Natural Orbital Formulation. J Chem Theory Comput. 2011 Apr 12;7(4):1231. doi: 10.1021/ct2001123. Epub 2011 Mar 04. PMID: 26606368.
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Electron Localization Function at the Correlated Level: A Natural Orbital Formulation.

Journal of chemical theory and computation

Feixas F, Matito E, Duran M, Solà M, Silvi B.
PMID: 26616075
J Chem Theory Comput. 2010 Sep 14;6(9):2736-42. doi: 10.1021/ct1003548. Epub 2010 Aug 23.

In this work we present a 2-fold approximation for the calculation of the electron localization function (ELF) which avoids the use of the two-particle density (2-PD). The first approximation is used for the calculation of the ELF itself and...

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Feixas F, Matito E, Duran M, et al. Electron Localization Function at the Correlated Level: A Natural Orbital Formulation. J Chem Theory Comput. 2010;6(9):2736-42doi: 10.1021/ct1003548.
Feixas, F., Matito, E., Duran, M., Solà, M., & Silvi, B. (2010). Electron Localization Function at the Correlated Level: A Natural Orbital Formulation. Journal of chemical theory and computation, 6(9), 2736-42. https://doi.org/10.1021/ct1003548
Feixas, Ferran, et al. "Electron Localization Function at the Correlated Level: A Natural Orbital Formulation." Journal of chemical theory and computation vol. 6,9 (2010): 2736-42. doi: https://doi.org/10.1021/ct1003548
Feixas F, Matito E, Duran M, Solà M, Silvi B. Electron Localization Function at the Correlated Level: A Natural Orbital Formulation. J Chem Theory Comput. 2010 Sep 14;6(9):2736-42. doi: 10.1021/ct1003548. Epub 2010 Aug 23. PMID: 26616075.
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Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations.

Journal of chemical theory and computation

Sparta M, Hansen MB, Matito E, Toffoli D, Christiansen O.
PMID: 26616778
J Chem Theory Comput. 2010 Oct 12;6(10):3162-75. doi: 10.1021/ct100229f.

The availability of an accurate representation of the potential energy surface (PES) is an essential prerequisite in an anharmonic vibrational calculation. At the same time, the high dimensionality of the fully coupled PES and the adverse scaling properties with...

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Sparta M, Hansen MB, Matito E, et al. Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations. J Chem Theory Comput. 2010;6(10):3162-75doi: 10.1021/ct100229f.
Sparta, M., Hansen, M. B., Matito, E., Toffoli, D., & Christiansen, O. (2010). Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations. Journal of chemical theory and computation, 6(10), 3162-75. https://doi.org/10.1021/ct100229f
Sparta, Manuel, et al. "Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations." Journal of chemical theory and computation vol. 6,10 (2010): 3162-75. doi: https://doi.org/10.1021/ct100229f
Sparta M, Hansen MB, Matito E, Toffoli D, Christiansen O. Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations. J Chem Theory Comput. 2010 Oct 12;6(10):3162-75. doi: 10.1021/ct100229f. PMID: 26616778.
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Aromaticity measures from fuzzy-atom bond orders (FBO). The aromatic fluctuation (FLU) and the para-delocalization (PDI) indexes.

The journal of physical chemistry. A

Matito E, Salvador P, Duran M, Solà M.
PMID: 16610832
J Phys Chem A. 2006 Apr 20;110(15):5108-13. doi: 10.1021/jp057387i.

In the past few years, there has been a growing interest for aromaticity measures based on electron density descriptors, the para-delocalization (PDI) and the aromatic fluctuation (FLU) indexes being two recent examples. These aromaticity indexes have been applied successfully...

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Matito E, Salvador P, Duran M, et al. Aromaticity measures from fuzzy-atom bond orders (FBO). The aromatic fluctuation (FLU) and the para-delocalization (PDI) indexes. J Phys Chem A. 2006;110(15):5108-13doi: 10.1021/jp057387i.
Matito, E., Salvador, P., Duran, M., & Solà, M. (2006). Aromaticity measures from fuzzy-atom bond orders (FBO). The aromatic fluctuation (FLU) and the para-delocalization (PDI) indexes. The journal of physical chemistry. A, 110(15), 5108-13. https://doi.org/10.1021/jp057387i
Matito, Eduard, et al. "Aromaticity measures from fuzzy-atom bond orders (FBO). The aromatic fluctuation (FLU) and the para-delocalization (PDI) indexes." The journal of physical chemistry. A vol. 110,15 (2006): 5108-13. doi: https://doi.org/10.1021/jp057387i
Matito E, Salvador P, Duran M, Solà M. Aromaticity measures from fuzzy-atom bond orders (FBO). The aromatic fluctuation (FLU) and the para-delocalization (PDI) indexes. J Phys Chem A. 2006 Apr 20;110(15):5108-13. doi: 10.1021/jp057387i. PMID: 16610832.
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Comparison of the AIM delocalization index and the Mayer and fuzzy atom bond orders.

The journal of physical chemistry. A

Matito E, Poater J, Solà M, Duran M, Salvador P.
PMID: 16833307
J Phys Chem A. 2005 Nov 03;109(43):9904-10. doi: 10.1021/jp0538464.

In this paper the behavior of three well-known electron-sharing indexes, namely, the AIM delocalization index and the Mayer and fuzzy atom bond orders are studied at the Hartree-Fock level. A large number of five-membered ring molecules, containing several types...

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Matito E, Poater J, Solà M, et al. Comparison of the AIM delocalization index and the Mayer and fuzzy atom bond orders. J Phys Chem A. 2005;109(43):9904-10doi: 10.1021/jp0538464.
Matito, E., Poater, J., Solà, M., Duran, M., & Salvador, P. (2005). Comparison of the AIM delocalization index and the Mayer and fuzzy atom bond orders. The journal of physical chemistry. A, 109(43), 9904-10. https://doi.org/10.1021/jp0538464
Matito, Eduard, et al. "Comparison of the AIM delocalization index and the Mayer and fuzzy atom bond orders." The journal of physical chemistry. A vol. 109,43 (2005): 9904-10. doi: https://doi.org/10.1021/jp0538464
Matito E, Poater J, Solà M, Duran M, Salvador P. Comparison of the AIM delocalization index and the Mayer and fuzzy atom bond orders. J Phys Chem A. 2005 Nov 03;109(43):9904-10. doi: 10.1021/jp0538464. PMID: 16833307.
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Comment on the "Nature of bonding in the thermal cyclization of (Z)-1,2,4,6-heptatetraene and its heterosubstituted analogues".

The journal of physical chemistry. B

Matito E, Solà M, Duran M, Poater J.
PMID: 16851874
J Phys Chem B. 2005 Apr 21;109(15):7591-3; discussion 7594-5. doi: 10.1021/jp048033e.

No abstract available.

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Matito E, Solà M, Duran M, et al. Comment on the "Nature of bonding in the thermal cyclization of (Z)-1,2,4,6-heptatetraene and its heterosubstituted analogues". J Phys Chem B. 2005;109(15):7591-3; discussion 7594-5doi: 10.1021/jp048033e.
Matito, E., Solà, M., Duran, M., & Poater, J. (2005). Comment on the "Nature of bonding in the thermal cyclization of (Z)-1,2,4,6-heptatetraene and its heterosubstituted analogues". The journal of physical chemistry. B, 109(15), 7591-3; discussion 7594-5. https://doi.org/10.1021/jp048033e
Matito, Eduard, et al. "Comment on the "Nature of bonding in the thermal cyclization of (Z)-1,2,4,6-heptatetraene and its heterosubstituted analogues"." The journal of physical chemistry. B vol. 109,15 (2005): 7591-3; discussion 7594-5. doi: https://doi.org/10.1021/jp048033e
Matito E, Solà M, Duran M, Poater J. Comment on the "Nature of bonding in the thermal cyclization of (Z)-1,2,4,6-heptatetraene and its heterosubstituted analogues". J Phys Chem B. 2005 Apr 21;109(15):7591-3; discussion 7594-5. doi: 10.1021/jp048033e. PMID: 16851874.
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Regulation of noncoding region for expression of Sendai virus hemagglutinin-neuraminidase (HN) gene.

Science in China. Series C, Life sciences

Hu J, Mahito N, Qi Y.
PMID: 18763126
Sci China C Life Sci. 1999 Aug;42(4):362-9. doi: 10.1007/BF02882055.

Hemagglutinin-neurarninidase (HN) protein was expressed in COS-7 cells, indicating that the expression of HN protein driven by SRa promoter is higher than that driven by chicken beta-actin promoter. Moreover, with 5' noncoding region (NCR) of HN gene, the expression...

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Hu J, Mahito N, Qi Y. Regulation of noncoding region for expression of Sendai virus hemagglutinin-neuraminidase (HN) gene. Sci China C Life Sci. 1999;42(4):362-9doi: 10.1007/BF02882055.
Hu, J., Mahito, N., & Qi, Y. (1999). Regulation of noncoding region for expression of Sendai virus hemagglutinin-neuraminidase (HN) gene. Science in China. Series C, Life sciences, 42(4), 362-9. https://doi.org/10.1007/BF02882055
Hu, J, et al. "Regulation of noncoding region for expression of Sendai virus hemagglutinin-neuraminidase (HN) gene." Science in China. Series C, Life sciences vol. 42,4 (1999): 362-9. doi: https://doi.org/10.1007/BF02882055
Hu J, Mahito N, Qi Y. Regulation of noncoding region for expression of Sendai virus hemagglutinin-neuraminidase (HN) gene. Sci China C Life Sci. 1999 Aug;42(4):362-9. doi: 10.1007/BF02882055. PMID: 18763126.
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The electronic structure and stability of germanium tubes Ge.

Physical chemistry chemical physics : PCCP

Duong LV, Matito E, Solà M, Behzadi H, Momeni MJ, Nguyen MT.
PMID: 30182123
Phys Chem Chem Phys. 2018 Sep 19;20(36):23467-23479. doi: 10.1039/c8cp03737j.

The geometries of non-tetrahedral and ultrastable silicon and germanium nanocrystals X18H12 and X19H12 (X = Si, Ge) have recently been predicted for the development of cluster-based nanomaterials for energy and microengineering purposes. To further explore the possibility of larger...

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Duong LV, Matito E, Solà M, et al. The electronic structure and stability of germanium tubes Ge. Phys Chem Chem Phys. 2018;20(36):23467-23479doi: 10.1039/c8cp03737j.
Duong, L. V., Matito, E., Solà, M., Behzadi, H., Momeni, M. J., & Nguyen, M. T. (2018). The electronic structure and stability of germanium tubes Ge. Physical chemistry chemical physics : PCCP, 20(36), 23467-23479. https://doi.org/10.1039/c8cp03737j
Duong, Long Van, et al. "The electronic structure and stability of germanium tubes Ge." Physical chemistry chemical physics : PCCP vol. 20,36 (2018): 23467-23479. doi: https://doi.org/10.1039/c8cp03737j
Duong LV, Matito E, Solà M, Behzadi H, Momeni MJ, Nguyen MT. The electronic structure and stability of germanium tubes Ge. Phys Chem Chem Phys. 2018 Sep 19;20(36):23467-23479. doi: 10.1039/c8cp03737j. PMID: 30182123.
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Overcoming the Failure of Correlation for Out-of-Plane Motions in a Simple Aromatic: Rovibrational Quantum Chemical Analysis of c-C.

Journal of chemical theory and computation

Fortenberry RC, Novak CM, Layfield JP, Matito E, Lee TJ.
PMID: 29522337
J Chem Theory Comput. 2018 Apr 10;14(4):2155-2164. doi: 10.1021/acs.jctc.8b00164. Epub 2018 Mar 20.

Truncated, correlated, wave function methods either produce imaginary frequencies (in the extreme case) or nonphysically low frequencies in out-of-plane motions for carbon and adjacent atoms when the carbon atoms engage in π bonding. Cyclopropenylidene is viewed as the simplest...

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Fortenberry RC, Novak CM, Layfield JP, et al. Overcoming the Failure of Correlation for Out-of-Plane Motions in a Simple Aromatic: Rovibrational Quantum Chemical Analysis of c-C. J Chem Theory Comput. 2018;14(4):2155-2164doi: 10.1021/acs.jctc.8b00164.
Fortenberry, R. C., Novak, C. M., Layfield, J. P., Matito, E., & Lee, T. J. (2018). Overcoming the Failure of Correlation for Out-of-Plane Motions in a Simple Aromatic: Rovibrational Quantum Chemical Analysis of c-C. Journal of chemical theory and computation, 14(4), 2155-2164. https://doi.org/10.1021/acs.jctc.8b00164
Fortenberry, Ryan C, et al. "Overcoming the Failure of Correlation for Out-of-Plane Motions in a Simple Aromatic: Rovibrational Quantum Chemical Analysis of c-C." Journal of chemical theory and computation vol. 14,4 (2018): 2155-2164. doi: https://doi.org/10.1021/acs.jctc.8b00164
Fortenberry RC, Novak CM, Layfield JP, Matito E, Lee TJ. Overcoming the Failure of Correlation for Out-of-Plane Motions in a Simple Aromatic: Rovibrational Quantum Chemical Analysis of c-C. J Chem Theory Comput. 2018 Apr 10;14(4):2155-2164. doi: 10.1021/acs.jctc.8b00164. Epub 2018 Mar 20. PMID: 29522337.
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Publisher Correction: Classical and alternative complement activation on photoreceptor outer segments drives monocyte-dependent retinal atrophy.

Scientific reports

Katschke KJ, Xi H, Cox C, Truong T, Malato Y, Lee WP, McKenzie B, Arceo R, Tao J, Rangell L, Reichelt M, Diehl L, Elstrott J, Weimer RM, van Lookeren Campagne M.
PMID: 30143651
Sci Rep. 2018 Aug 24;8(1):13055. doi: 10.1038/s41598-018-30162-w.

A correction to this article has been published and is linked from the HTML and PDF versions of this paper. The error has been fixed in the paper.

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Katschke KJ, Xi H, Cox C, et al. Publisher Correction: Classical and alternative complement activation on photoreceptor outer segments drives monocyte-dependent retinal atrophy. Sci Rep. 2018;8(1):13055doi: 10.1038/s41598-018-30162-w.
Katschke, K. J., Xi, H., Cox, C., Truong, T., Malato, Y., Lee, W. P., McKenzie, B., Arceo, R., Tao, J., Rangell, L., Reichelt, M., Diehl, L., Elstrott, J., Weimer, R. M., & van Lookeren Campagne, M. (2018). Publisher Correction: Classical and alternative complement activation on photoreceptor outer segments drives monocyte-dependent retinal atrophy. Scientific reports, 8(1), 13055. https://doi.org/10.1038/s41598-018-30162-w
Katschke, Kenneth J, et al. "Publisher Correction: Classical and alternative complement activation on photoreceptor outer segments drives monocyte-dependent retinal atrophy." Scientific reports vol. 8,1 (2018): 13055. doi: https://doi.org/10.1038/s41598-018-30162-w
Katschke KJ, Xi H, Cox C, Truong T, Malato Y, Lee WP, McKenzie B, Arceo R, Tao J, Rangell L, Reichelt M, Diehl L, Elstrott J, Weimer RM, van Lookeren Campagne M. Publisher Correction: Classical and alternative complement activation on photoreceptor outer segments drives monocyte-dependent retinal atrophy. Sci Rep. 2018 Aug 24;8(1):13055. doi: 10.1038/s41598-018-30162-w. PMID: 30143651; PMCID: PMC6109177.
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Showing 1 to 12 of 207 entries