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Results 1 to 25 of 1814

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Short-time DFT computation by a modified radix-4 decimation-in-frequency algorithmMONTOYA, Dan-El A; ROSENDO MACIAS, J. A; GOMEZ-EXPOSITO, A et al.Signal processing. 2014, Vol 94, pp 81-89, issn 0165-1684, 9 p.Article

Efficient computation of the short-time DFT based on a modified radix-2 decimation-in-frequency algorithmMONTOYA-ANDRADE, D. A; ROSENDO-MACIAS, J. A; GOMEZ-EXPOSITO, A et al.Signal processing. 2012, Vol 92, Num 10, pp 2525-2531, issn 0165-1684, 7 p.Article

Hydrogen storage on Ti decorated SiC nanostructures: A first principles studyBANERJEE, Seemita; NIGAM, Sandeep; PILLAI, C. G. S et al.International journal of hydrogen energy. 2012, Vol 37, Num 4, pp 3733-3740, issn 0360-3199, 8 p.Conference Paper

Theoretical study of the Fluorine doped anatase surfacesORTEGA, Yanaris; LAMIEL-GARCIA, Oriol; HEVIA, Daniel Fernandez et al.Surface science. 2013, Vol 618, pp 154-158, issn 0039-6028, 5 p.Article

The role of the Quinonine and Pyridine added to catechol to improve the efficiency of dye sensitized solar cell: An ab initio studyMAI ANH TUAN; NGUYEN NGOC HA; VU QUOC TRUNG et al.Energy conversion and management. 2012, Vol 53, Num 1, pp 68-74, issn 0196-8904, 7 p.Article

Contribution au test des circuits intégrés CMOS : étude du test des pannes stuck-on et stuck-openDarlay, François; Courtois, Bernard.1989, 158 p.Thesis

Experimental research on acetic acid steam reforming over Co—Fe catalysts and subsequent density functional theory studiesSHURONG WANG; XINBAO LI; LONG GUO et al.International journal of hydrogen energy. 2012, Vol 37, Num 15, pp 11122-11131, issn 0360-3199, 10 p.Article

Dehydrogenation kinetics and catalysis of organic heteroaromatics for hydrogen storageSOTOODEH, Farnaz; HUBER, Benjamin J. M; SMITH, Kevin J et al.International journal of hydrogen energy. 2012, Vol 37, Num 3, pp 2715-2722, issn 0360-3199, 8 p.Conference Paper

A DFT study of the stoichiometric and reduced anatase (001) surfacesORTEGA, Yanaris; HEVIA, Daniel Fernández; OVIEDO, J et al.Applied surface science. 2014, Vol 294, pp 42-48, issn 0169-4332, 7 p.Article

Hydrogen adsorption on PdGa(100), (111) and (111) surfaces: A DFT studyBECHTHOLD, P; ARDENGHI, J. S; NAGEL, O et al.International journal of hydrogen energy. 2014, Vol 39, Num 5, pp 2093-2103, issn 0360-3199, 11 p.Article

The influence of pre-adsorbed Pt on hydrogen adsorption on B2 FeTi(111)VERDINELLI, V; GERMAN, E; JASEN, P et al.International journal of hydrogen energy. 2014, Vol 39, Num 16, pp 8621-8630, issn 0360-3199, 10 p.Conference Paper

Experimental and computational thermochemistry of 6,7-dihydro-4(5H)-benzofuranoneSOUSA, Clara C. S; MORAIS, Victor M. F; MATOS, M. Agostinha R et al.Journal of chemical thermodynamics. 2013, Vol 56, pp 83-88, issn 0021-9614, 6 p.Article

A DFT study the solvent effects of H2 adsorption on Cu(h k I) surfaceZHIJUN ZUO; WEI HUANG; PEIDE HAN et al.Applied surface science. 2012, Vol 258, Num 8, pp 3364-3367, issn 0169-4332, 4 p.Article

Phase equilibria and the thermodynamic properties of methyl and ethyl esters of carboxylic acids. 1. Methyl n-butanoate and ethyl propanoateAGAFONOVA, Luba E; VARUSHCHENKO, Raisa M; DRUZHININA, Anna I et al.Journal of chemical thermodynamics. 2012, Vol 47, pp 120-129, issn 0021-9614, 10 p.Article

Theoretical investigation of molecular hydrogen adsorption and dissociation on AlnV(n = 1―13) clustersLING GUO; YANFEI YANG.International journal of hydrogen energy. 2013, Vol 38, Num 9, pp 3640-3649, issn 0360-3199, 10 p.Article

A first principles study of the hydrogen reaction in alkaline media: OH effect : Education, Science and Technology: pillars of a sustainable energy matrixQUAINO, P; ARCE, M. D; SANTOS, E et al.International journal of hydrogen energy. 2012, Vol 37, Num 19, pp 14796-14800, issn 0360-3199, 5 p.Conference Paper

In silico quest for stable phosphastannaallenesPETRAR, Petronela M; BARTOK, Agota; NEMES, Gabriela et al.Comptes rendus. Chimie. 2013, Vol 16, Num 2, pp 153-158, issn 1631-0748, 6 p.Article

Core structure of screw dislocations in hcp Ti : an ab initio DFT studyTARRAT, Nathalie; BENOIT, Magali; MORILLO, Joseph et al.International journal of materials research. 2009, Vol 100, Num 3, pp 329-332, issn 1862-5282, 4 p.Conference Paper

Comparison of S, Pt, and Hf adsorption on NiAl(110)CANING, Karin M; GLOVER, Will; GUNAYDIN, Hakan et al.Surface science. 2006, Vol 600, Num 10, pp 2079-2090, issn 0039-6028, 12 p.Article

A DFT study of cyclopropane adsorption on Pt(111). Electronic structure and bondingGERMAN, E; LOPEZ-CORRAL, I; PIRILLO, S et al.Applied surface science. 2014, Vol 303, pp 324-330, issn 0169-4332, 7 p.Article

Chemical functionalization of graphene by carbene cycloaddition: A density functional theory studyWENYAN ZAN.Applied surface science. 2014, Vol 311, pp 377-383, issn 0169-4332, 7 p.Article

Molecular Docking and QSAR Studies: Noncovalent Interaction between Acephate Analogous and the Receptor Site of Human AcetylcholinesteraseGHOLIVAND, Khodayar; ALI ASGHAR EBRAHIMI VALMOOZI; MAHZOUNI, Hamid R et al.Journal of agricultural and food chemistry (Print). 2013, Vol 61, Num 28, pp 6776-6785, issn 0021-8561, 10 p.Article

Stability and migration of charged oxygen interstitials in ThO2 and CeO2XIAO, H. Y; ZHANG, Y; WEBER, W. J et al.Acta materialia. 2013, Vol 61, Num 20, pp 7639-7645, issn 1359-6454, 7 p.Article

Density functional periodic study of the dehydrogenation of methane on Pd (111) surfaceZHAO JIANG; LU LI; JIE XU et al.Applied surface science. 2013, Vol 286, pp 115-120, issn 0169-4332, 6 p.Article

Relative stability of armchair, zigzag and reczag graphene edges on the Ru(0001) surfaceDONGSHAN WEI; FENG WANG.Surface science. 2012, Vol 606, Num 3-4, pp 485-489, issn 0039-6028, 5 p.Article

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