Search Results - "Buda, F"

Progress toward a unified detailed kinetic model for the autoignition of alkanes from C4 to C10 between 600 and 1200 K by BUDA, F, BOUNACEUR, R, WARTH, V, GLAUDE, P. A, FOUMET, R, BATTIN-LECLERC, F

Get full text

Progress toward a unified detailed kinetic model for the autoignition of alkanes from C 4 to C 10 between 600 and 1200 K by Buda, F., Bounaceur, R., Warth, V., Glaude, P.A., Fournet, R., Battin-Leclerc, F.

“…A unified model with a single set of kinetic parameters has been proposed for modeling the autoignition delay times of a wide range of alkanes using detailed…”
Get full text

Electrochemical and Spectroscopic Study of Mononuclear Ruthenium Water Oxidation Catalysts: A Combined Experimental and Theoretical Investigation by de Ruiter, J. M, Purchase, R. L, Monti, A, van der Ham, C. J. M, Gullo, M. P, Joya, K. S, D’Angelantonio, M, Barbieri, A, Hetterscheid, D. G. H, de Groot, H. J. M, Buda, F

“…One of the key challenges in designing light-driven artificial photosynthesis devices is the optimization of the catalytic water oxidation process. For this…”
Get full text

Structural rearrangements and reaction intermediates in a di-Mn water oxidation catalyst by Vallés-Pardo, J L, de Groot, H J M, Buda, F

“…By using first-principles molecular dynamics simulations combined with metadynamics to simulate rare events we analyse competing reaction coordinates for a…”
Get more information

The autoignition of cyclopentane and cyclohexane in a shock tube by Sirjean, B., Buda, F., Hakka, H., Glaude, P.A., Fournet, R., Warth, V., Battin-Leclerc, F., Ruiz-Lopez, M.

“…Ignition delay times of cyclohexane–oxygen–argon and cyclopentane–oxygen–argon mixtures have been measured in a shock tube, the onset of ignition being…”
Get full text

Acetyl group orientation modulates the electronic ground-state asymmetry of the special pair in purple bacterial reaction centers by Wawrzyniak, P K, Beerepoot, M T P, de Groot, H J M, Buda, F

“…Recent experimental data point to an asymmetric ground-state electronic distribution in the special pair (P) of purple bacterial reaction centers, which acts…”
Get more information

Optical properties of porous silicon : a first-principles study by BUDA, F, KOHANOFF, J, PARRINELLO, M

“…It is shown that first-principles electronic structure calculations of silicon wires with diameters up to 1.5 nm support the idea that quantum confinement and…”
Get full text

Experimental and modeling study of the oxidation of 1-pentene at high temperature by Touchard, S., Buda, F., Dayma, G., Glaude, P. A., Fournet, R., Battin-Leclerc, F.

“…Ignition delay times of 1‐pentene–oxygen–argon mixtures have been measured behind shock wave, the onset of ignition being detected by OH radical emission…”
Get full text

Spontaneous formation and stability of small GaP fullerenes by Tozzini, V, V, Buda, F, Fasolino, A

“…We report the spontaneous formation of a GaP fullerene cage in ab initio molecular dynamics simulations starting from a bulk fragment. A systematic study of…”
Get full text

The anticancer drug bleomycin investigated by density functional theory by Karawajczyk, A., Buda, F.

“…Activated bleomycin (ABLM) is an oxygenated iron drug complex which embodies the drug's DNA-cleaving activity. This activity is exercised on DNA, if present,…”
Get full text

Band-Gap Engineering by III-V Infill in Sodalite by Trave, A, Buda, F, Fasolino, A

Get full text

Interaction between Ca Ions and Poly(acrylic acid) Chains in Macro-Defect-Free Cements:  A Theoretical Study by Bonapasta, Aldo Amore, Buda, Francesco, Colombet, Pierre

“…Several experimental and theoretical studies have related the peculiar mechanical properties of the macro-defect-free polymer−cement composites with the…”
Get full text

Cross-Linking of Poly(vinyl alcohol) Chains by Al Ions in Macro-Defect-Free Cements:  A Theoretical Study by Amore Bonapasta, Aldo, Buda, Francesco, Colombet, Pierre

“…The significant increases in flexural strength achieved in macro-defect-free cements have been attributed to a reduction in the density of defects in the…”
Get full text

Clustering effects in a low coverage deposition of gold on the GaAs( [formula omitted])-β2(2×4) surface: an STM–UHV and theoretical study by Amore Bonapasta, A, Scavia, G, Buda, F

“…A comparative study of gold deposition on the GaAs(0 0 1)-β2(2×4) surface based on scanning tunneling microscopy (STM)–ultra high vacuum (UHV) and…”
Get full text

Use of detailed kinetic mechanisms for the prediction of autoignitions by Buda, F., Glaude, P.A., Battin-Leclerc, F., Porter, R., Hughes, K.J., Griffiths, J.F.

“…This paper describes how automatically generated detailed kinetic mechanisms are obtained for the oxidation of alkanes and how these models could lead to a…”
Get full text

CdS Microclusters in Sodalite Frameworks of Different Composition:  A Density Functional Study by Trave, A, Buda, F, Selloni, A

“…We present a local density functional study of Cd4S and Cd4S4 clusters inside sodalite cages of different compositions (Al:Si ratios). The composition of the…”
Get full text

Density Functional Theory Study of the Structure and 13C Chemical Shifts of Retinylidene Iminium Salts by Buda, F, Giannozzi, P, Mauri, F

“…We present a density functional theory calculation of the structure and 13C chemical shifts of retinylidene molecules which constitute the chromophores of the…”
Get full text

Proton diffusion in crystalline silicon by BUDA, F, CHIAROTTI, G. L, CAR, R, PARRINELLO, M

Get full text

Fenton-like Chemistry in Water:  Oxidation Catalysis by Fe(III) and H2O2 by Ensing, Bernd, Buda, Francesco, Baerends, Evert Jan

“…The formation of active intermediates from the Fenton-like reagent (a mixture of iron(III) ions and hydrogen peroxide) in aqueous solution has been…”
Get full text

Observational Study on Cancer Pain and Intensity and Prevalence in a Cancer Population by Buda, F, Casarsa, K, Hngomo, E

“…Pain is an unpleasant emotional and sensory experience associated with ongoing tissue damage, potential or perceived (described) as damage. Cancer pain can be…”
Get full text