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Parametrization of a Reactive Force Field (ReaxFF) for Molecular Dynamics Simulations of Si Nanoparticles.

Journal of chemical theory and computation

Barcaro G, Monti S, Sementa L, Carravetta V.
PMID: 28640604
J Chem Theory Comput. 2017 Aug 08;13(8):3854-3861. doi: 10.1021/acs.jctc.7b00445. Epub 2017 Jul 06.

A novel computational approach, based on classical reactive molecular dynamics simulations (RMD) and quantum chemistry (QC) global energy optimizations, is proposed for modeling large Si nanoparticles. The force field parameters, which can describe bond breaking and formation, are derived...

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Barcaro G, Monti S, Sementa L, et al. Parametrization of a Reactive Force Field (ReaxFF) for Molecular Dynamics Simulations of Si Nanoparticles. J Chem Theory Comput. 2017;13(8):3854-3861doi: 10.1021/acs.jctc.7b00445.
Barcaro, G., Monti, S., Sementa, L., & Carravetta, V. (2017). Parametrization of a Reactive Force Field (ReaxFF) for Molecular Dynamics Simulations of Si Nanoparticles. Journal of chemical theory and computation, 13(8), 3854-3861. https://doi.org/10.1021/acs.jctc.7b00445
Barcaro, Giovanni, et al. "Parametrization of a Reactive Force Field (ReaxFF) for Molecular Dynamics Simulations of Si Nanoparticles." Journal of chemical theory and computation vol. 13,8 (2017): 3854-3861. doi: https://doi.org/10.1021/acs.jctc.7b00445
Barcaro G, Monti S, Sementa L, Carravetta V. Parametrization of a Reactive Force Field (ReaxFF) for Molecular Dynamics Simulations of Si Nanoparticles. J Chem Theory Comput. 2017 Aug 08;13(8):3854-3861. doi: 10.1021/acs.jctc.7b00445. Epub 2017 Jul 06. PMID: 28640604.
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Au.

The journal of physical chemistry letters

Fortunelli A, Sementa L, Thanthirige VD, Jones TC, Stener M, Gagnon KJ, Dass A, Ramakrishna G.
PMID: 28045269
J Phys Chem Lett. 2017 Jan 19;8(2):457-462. doi: 10.1021/acs.jpclett.6b02810. Epub 2017 Jan 06.

We introduce a class of gold nanomolecules exhibiting anisotropy as a major feature by reporting steady-state and time-resolved photoluminescence and anisotropy measurements and in-depth theoretical analysis of energetics and optical response of a recently synthesized Au

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Fortunelli A, Sementa L, Thanthirige VD, et al. Au. J Phys Chem Lett. 2017;8(2):457-462doi: 10.1021/acs.jpclett.6b02810.
Fortunelli, A., Sementa, L., Thanthirige, V. D., Jones, T. C., Stener, M., Gagnon, K. J., Dass, A., & Ramakrishna, G. (2017). Au. The journal of physical chemistry letters, 8(2), 457-462. https://doi.org/10.1021/acs.jpclett.6b02810
Fortunelli, Alessandro, et al. "Au." The journal of physical chemistry letters vol. 8,2 (2017): 457-462. doi: https://doi.org/10.1021/acs.jpclett.6b02810
Fortunelli A, Sementa L, Thanthirige VD, Jones TC, Stener M, Gagnon KJ, Dass A, Ramakrishna G. Au. J Phys Chem Lett. 2017 Jan 19;8(2):457-462. doi: 10.1021/acs.jpclett.6b02810. Epub 2017 Jan 06. PMID: 28045269.
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Climate Change Impact Assessment of Food- and Waterborne Diseases.

Critical reviews in environmental science and technology

Semenza JC, Herbst S, Rechenburg A, Suk JE, Höser C, Schreiber C, Kistemann T.
PMID: 24808720
Crit Rev Environ Sci Technol. 2012 Apr;42(8):857-890. doi: 10.1080/10643389.2010.534706.

The PubMed and ScienceDirect bibliographic databases were searched for the period of 1998-2009 to evaluate the impact of climatic and environmental determinants on food- and waterborne diseases. The authors assessed 1,642 short and concise sentences (key facts), which were...

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Semenza JC, Herbst S, Rechenburg A, et al. Climate Change Impact Assessment of Food- and Waterborne Diseases. Crit Rev Environ Sci Technol. 2012;42(8):857-890doi: 10.1080/10643389.2010.534706.
Semenza, J. C., Herbst, S., Rechenburg, A., Suk, J. E., Höser, C., Schreiber, C., & Kistemann, T. (2012). Climate Change Impact Assessment of Food- and Waterborne Diseases. Critical reviews in environmental science and technology, 42(8), 857-890. https://doi.org/10.1080/10643389.2010.534706
Semenza, Jan C, et al. "Climate Change Impact Assessment of Food- and Waterborne Diseases." Critical reviews in environmental science and technology vol. 42,8 (2012): 857-890. doi: https://doi.org/10.1080/10643389.2010.534706
Semenza JC, Herbst S, Rechenburg A, Suk JE, Höser C, Schreiber C, Kistemann T. Climate Change Impact Assessment of Food- and Waterborne Diseases. Crit Rev Environ Sci Technol. 2012 Apr;42(8):857-890. doi: 10.1080/10643389.2010.534706. PMID: 24808720; PMCID: PMC3996521.
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Communication: Striking dependence of diffusion kinetics in Ag-Cu nanoalloys upon composition and quantum effects.

The Journal of chemical physics

Asgari M, Negreiros FR, Sementa L, Barcaro G, Behnejad H, Fortunelli A.
PMID: 25084874
J Chem Phys. 2014 Jul 28;141(4):041108. doi: 10.1063/1.4891564.

The kinetics of elemental inter-diffusion in Ag-Cu nanoalloys of 32-34 atoms around 80:20 composition is theoretically investigated by combining analytic-potential and first-principles calculations. An extremely varied behavior is found, with transformation times ranging from tens of nanoseconds to weeks...

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Asgari M, Negreiros FR, Sementa L, et al. Communication: Striking dependence of diffusion kinetics in Ag-Cu nanoalloys upon composition and quantum effects. J Chem Phys. 2014;141(4):041108doi: 10.1063/1.4891564.
Asgari, M., Negreiros, F. R., Sementa, L., Barcaro, G., Behnejad, H., & Fortunelli, A. (2014). Communication: Striking dependence of diffusion kinetics in Ag-Cu nanoalloys upon composition and quantum effects. The Journal of chemical physics, 141(4), 041108. https://doi.org/10.1063/1.4891564
Asgari, Mehdi, et al. "Communication: Striking dependence of diffusion kinetics in Ag-Cu nanoalloys upon composition and quantum effects." The Journal of chemical physics vol. 141,4 (2014): 041108. doi: https://doi.org/10.1063/1.4891564
Asgari M, Negreiros FR, Sementa L, Barcaro G, Behnejad H, Fortunelli A. Communication: Striking dependence of diffusion kinetics in Ag-Cu nanoalloys upon composition and quantum effects. J Chem Phys. 2014 Jul 28;141(4):041108. doi: 10.1063/1.4891564. PMID: 25084874.
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From the handling editor.

FEBS letters

Semenza G.
PMID: 10648845
FEBS Lett. 2000 Jan 21;466(1):208. doi: 10.1016/s0014-5793(99)01783-4.

No abstract available.

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Semenza G. From the handling editor. FEBS Lett. 2000;466(1):208doi: 10.1016/s0014-5793(99)01783-4.
Semenza, G. (2000). From the handling editor. FEBS letters, 466(1), 208. https://doi.org/10.1016/s0014-5793(99)01783-4
Semenza. "From the handling editor." FEBS letters vol. 466,1 (2000): 208. doi: https://doi.org/10.1016/s0014-5793(99)01783-4
Semenza G. From the handling editor. FEBS Lett. 2000 Jan 21;466(1):208. doi: 10.1016/s0014-5793(99)01783-4. PMID: 10648845.
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[Limits of interpretation of the curve of enzyme activity in relation to pH].

Bollettino della Societa italiana di biologia sperimentale

SEMENZA G.
PMID: 13546451
Boll Soc Ital Biol Sper. 1957 Oct-Nov;33(10):1803-6.

No abstract available.

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SEMENZA G. Limiti nelle interpretazioni delle curve di attività enzimatiche, in funzione del pH. [Limits of interpretation of the curve of enzyme activity in relation to pH]. Boll Soc Ital Biol Sper. 1957;33(10):1803-6
SEMENZA, G. (1957). Limiti nelle interpretazioni delle curve di attività enzimatiche, in funzione del pH. [Limits of interpretation of the curve of enzyme activity in relation to pH]. Bollettino della Societa italiana di biologia sperimentale, 33(10), 1803-6.
SEMENZA, G. "Limiti nelle interpretazioni delle curve di attività enzimatiche, in funzione del pH." [Limits of interpretation of the curve of enzyme activity in relation to pH]. Bollettino della Societa italiana di biologia sperimentale vol. 33,10 (1957): 1803-6.
SEMENZA G. Limiti nelle interpretazioni delle curve di attività enzimatiche, in funzione del pH. [Limits of interpretation of the curve of enzyme activity in relation to pH]. Boll Soc Ital Biol Sper. 1957 Oct-Nov;33(10):1803-6. Undetermined. PMID: 13546451.
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A first-principles theoretical approach to heterogeneous nanocatalysis.

Nanoscale

Negreiros FR, Aprà E, Barcaro G, Sementa L, Vajda S, Fortunelli A.
PMID: 22057595
Nanoscale. 2012 Feb 21;4(4):1208-19. doi: 10.1039/c1nr11051a. Epub 2011 Nov 07.

A theoretical approach to heterogeneous catalysis by sub-nanometre supported metal clusters and alloys is presented and discussed. Its goal is to perform a computational sampling of the reaction paths in nanocatalysis via a global search in the phase space...

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Negreiros FR, Aprà E, Barcaro G, et al. A first-principles theoretical approach to heterogeneous nanocatalysis. Nanoscale. 2011;4(4):1208-19doi: 10.1039/c1nr11051a.
Negreiros, F. R., Aprà, E., Barcaro, G., Sementa, L., Vajda, S., & Fortunelli, A. (2012). A first-principles theoretical approach to heterogeneous nanocatalysis. Nanoscale, 4(4), 1208-19. https://doi.org/10.1039/c1nr11051a
Negreiros, Fabio R, et al. "A first-principles theoretical approach to heterogeneous nanocatalysis." Nanoscale vol. 4,4 (2012): 1208-19. doi: https://doi.org/10.1039/c1nr11051a
Negreiros FR, Aprà E, Barcaro G, Sementa L, Vajda S, Fortunelli A. A first-principles theoretical approach to heterogeneous nanocatalysis. Nanoscale. 2012 Feb 21;4(4):1208-19. doi: 10.1039/c1nr11051a. Epub 2011 Nov 07. PMID: 22057595.
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Knowledge Mapping for Climate Change and Food- and Waterborne Diseases.

Critical reviews in environmental science and technology

Semenza JC, Höuser C, Herbst S, Rechenburg A, Suk JE, Frechen T, Kistemann T.
PMID: 24771989
Crit Rev Environ Sci Technol. 2012 Feb;42(4):378-411. doi: 10.1080/10643389.2010.518520.

The authors extracted from the PubMed and ScienceDirect bibliographic databases all articles published between 1998 and 2009 that were relevant to climate change and food- and waterborne diseases. Any material within each article that provided information about a relevant...

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Semenza JC, Höuser C, Herbst S, et al. Knowledge Mapping for Climate Change and Food- and Waterborne Diseases. Crit Rev Environ Sci Technol. 2012;42(4):378-411doi: 10.1080/10643389.2010.518520.
Semenza, J. C., Höuser, C., Herbst, S., Rechenburg, A., Suk, J. E., Frechen, T., & Kistemann, T. (2012). Knowledge Mapping for Climate Change and Food- and Waterborne Diseases. Critical reviews in environmental science and technology, 42(4), 378-411. https://doi.org/10.1080/10643389.2010.518520
Semenza, Jan C, et al. "Knowledge Mapping for Climate Change and Food- and Waterborne Diseases." Critical reviews in environmental science and technology vol. 42,4 (2012): 378-411. doi: https://doi.org/10.1080/10643389.2010.518520
Semenza JC, Höuser C, Herbst S, Rechenburg A, Suk JE, Frechen T, Kistemann T. Knowledge Mapping for Climate Change and Food- and Waterborne Diseases. Crit Rev Environ Sci Technol. 2012 Feb;42(4):378-411. doi: 10.1080/10643389.2010.518520. PMID: 24771989; PMCID: PMC3996524.
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Comment on "(Au-Ag)144(SR)60 alloy nanomolecules" by C. Kumara and A. Dass, Nanoscale, 2011, 3, 3064.

Nanoscale

Barcaro G, Sementa L, Fortunelli A, Stener M.
PMID: 24788786
Nanoscale. 2015 May 07;7(17):8166-7. doi: 10.1039/c4nr00514g.

A recent paper in this journal reported the synthesis and characterization via electrospray ionization mass spectroscopy and UV-vis spectroscopy of (Au-Ag)144(SR)60 alloy nanomolecules with different compositions, ranging from 1 : 0 to 1 : 0.75 Au : Ag ratios....

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Barcaro G, Sementa L, Fortunelli A, et al. Comment on "(Au-Ag)144(SR)60 alloy nanomolecules" by C. Kumara and A. Dass, Nanoscale, 2011, 3, 3064. Nanoscale. 2015;7(17):8166-7doi: 10.1039/c4nr00514g.
Barcaro, G., Sementa, L., Fortunelli, A., & Stener, M. (2015). Comment on "(Au-Ag)144(SR)60 alloy nanomolecules" by C. Kumara and A. Dass, Nanoscale, 2011, 3, 3064. Nanoscale, 7(17), 8166-7. https://doi.org/10.1039/c4nr00514g
Barcaro, Giovanni, et al. "Comment on "(Au-Ag)144(SR)60 alloy nanomolecules" by C. Kumara and A. Dass, Nanoscale, 2011, 3, 3064." Nanoscale vol. 7,17 (2015): 8166-7. doi: https://doi.org/10.1039/c4nr00514g
Barcaro G, Sementa L, Fortunelli A, Stener M. Comment on "(Au-Ag)144(SR)60 alloy nanomolecules" by C. Kumara and A. Dass, Nanoscale, 2011, 3, 3064. Nanoscale. 2015 May 07;7(17):8166-7. doi: 10.1039/c4nr00514g. PMID: 24788786.
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Au₂₄(SAdm)₁₆ nanomolecules: X-ray crystal structure, theoretical analysis, adaptability of adamantane ligands to form Au₂₃(SAdm)₁₆ and Au₂₅(SAdm)₁₆, and its relation to Au₂₅(SR)₁₈.

Journal of the American Chemical Society

Crasto D, Barcaro G, Stener M, Sementa L, Fortunelli A, Dass A.
PMID: 25308728
J Am Chem Soc. 2014 Oct 22;136(42):14933-40. doi: 10.1021/ja507738e. Epub 2014 Oct 13.

Here we present the crystal structure, experimental and theoretical characterization of a Au24(SAdm)16 nanomolecule. The composition was verified by X-ray crystallography and mass spectrometry, and its optical and electronic properties were investigated via experiments and first-principles calculations. Most importantly,...

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Crasto D, Barcaro G, Stener M, et al. Au₂₄(SAdm)₁₆ nanomolecules: X-ray crystal structure, theoretical analysis, adaptability of adamantane ligands to form Au₂₃(SAdm)₁₆ and Au₂₅(SAdm)₁₆, and its relation to Au₂₅(SR)₁₈. J Am Chem Soc. 2014;136(42):14933-40doi: 10.1021/ja507738e.
Crasto, D., Barcaro, G., Stener, M., Sementa, L., Fortunelli, A., & Dass, A. (2014). Au₂₄(SAdm)₁₆ nanomolecules: X-ray crystal structure, theoretical analysis, adaptability of adamantane ligands to form Au₂₃(SAdm)₁₆ and Au₂₅(SAdm)₁₆, and its relation to Au₂₅(SR)₁₈. Journal of the American Chemical Society, 136(42), 14933-40. https://doi.org/10.1021/ja507738e
Crasto, David, et al. "Au₂₄(SAdm)₁₆ nanomolecules: X-ray crystal structure, theoretical analysis, adaptability of adamantane ligands to form Au₂₃(SAdm)₁₆ and Au₂₅(SAdm)₁₆, and its relation to Au₂₅(SR)₁₈." Journal of the American Chemical Society vol. 136,42 (2014): 14933-40. doi: https://doi.org/10.1021/ja507738e
Crasto D, Barcaro G, Stener M, Sementa L, Fortunelli A, Dass A. Au₂₄(SAdm)₁₆ nanomolecules: X-ray crystal structure, theoretical analysis, adaptability of adamantane ligands to form Au₂₃(SAdm)₁₆ and Au₂₅(SAdm)₁₆, and its relation to Au₂₅(SR)₁₈. J Am Chem Soc. 2014 Oct 22;136(42):14933-40. doi: 10.1021/ja507738e. Epub 2014 Oct 13. PMID: 25308728.
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Modeling Nucleation and Growth of ZnO Nanoparticles in a Low Temperature Plasma by Reactive Dynamics.

Journal of chemical theory and computation

Barcaro G, Monti S, Sementa L, Carravetta V.
PMID: 30730740
J Chem Theory Comput. 2019 Mar 12;15(3):2010-2021. doi: 10.1021/acs.jctc.8b01222. Epub 2019 Feb 20.

The very first stages of nucleation and growth of ZnO nanoparticles in a plasma reactor are studied by means of a multiscale computational paradigm where the DFT-GGA approach is used to evaluate structure and electronic energy of small (ZnO)

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Barcaro G, Monti S, Sementa L, et al. Modeling Nucleation and Growth of ZnO Nanoparticles in a Low Temperature Plasma by Reactive Dynamics. J Chem Theory Comput. 2019;15(3):2010-2021doi: 10.1021/acs.jctc.8b01222.
Barcaro, G., Monti, S., Sementa, L., & Carravetta, V. (2019). Modeling Nucleation and Growth of ZnO Nanoparticles in a Low Temperature Plasma by Reactive Dynamics. Journal of chemical theory and computation, 15(3), 2010-2021. https://doi.org/10.1021/acs.jctc.8b01222
Barcaro, Giovanni, et al. "Modeling Nucleation and Growth of ZnO Nanoparticles in a Low Temperature Plasma by Reactive Dynamics." Journal of chemical theory and computation vol. 15,3 (2019): 2010-2021. doi: https://doi.org/10.1021/acs.jctc.8b01222
Barcaro G, Monti S, Sementa L, Carravetta V. Modeling Nucleation and Growth of ZnO Nanoparticles in a Low Temperature Plasma by Reactive Dynamics. J Chem Theory Comput. 2019 Mar 12;15(3):2010-2021. doi: 10.1021/acs.jctc.8b01222. Epub 2019 Feb 20. PMID: 30730740.
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Next-gen cancer research.

Journal of molecular medicine (Berlin, Germany)

Semenza GL.
PMID: 28707082
J Mol Med (Berl). 2017 Aug;95(8):789. doi: 10.1007/s00109-017-1567-8.

No abstract available.

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Semenza GL. Next-gen cancer research. J Mol Med (Berl). 2017;95(8):789doi: 10.1007/s00109-017-1567-8.
Semenza, G. L. (2017). Next-gen cancer research. Journal of molecular medicine (Berlin, Germany), 95(8), 789. https://doi.org/10.1007/s00109-017-1567-8
Semenza, Gregg L. "Next-gen cancer research." Journal of molecular medicine (Berlin, Germany) vol. 95,8 (2017): 789. doi: https://doi.org/10.1007/s00109-017-1567-8
Semenza GL. Next-gen cancer research. J Mol Med (Berl). 2017 Aug;95(8):789. doi: 10.1007/s00109-017-1567-8. PMID: 28707082.
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Showing 1 to 12 of 132 entries