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Results 1 to 25 of 2719

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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

A first principle study of SO3 decomposition on silver nano-clusters: Implications toward hydrogen productionNIGAM, Sandeep; MAJUMDER, Chiranjib.International journal of hydrogen energy. 2012, Vol 37, Num 4, pp 3645-3651, issn 0360-3199, 7 p.Conference Paper

Theoretical calculation of hydrogen desorption energies of calcium hydride clustersKUMAR DIXIT, Deepesh; GANDHI, Krishna; KUMAR DIXIT, Brajesh et al.International journal of hydrogen energy. 2012, Vol 37, Num 4, pp 3767-3771, issn 0360-3199, 5 p.Conference Paper

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

Density functional and bonding study of hydrogen and platinum adsorption on B2-FeTi (111) slabGONZALEZ, E; JASEN, P; MARCHETTI, J. M et al.International journal of hydrogen energy. 2012, Vol 37, Num 3, pp 2661-2668, issn 0360-3199, 8 p.Article

A critique of rhenium clustering in Ni-Re alloys using extended X-ray absorption spectroscopyMOTTURA, A; WU, R. T; FINNIS, M. W et al.Acta materialia. 2008, Vol 56, Num 11, pp 2669-2675, issn 1359-6454, 7 p.Article

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

The electronic structure of alkali doped alkaline earth metal oxides : Li doping of MgO studied with DFT-GGA and GGA + UNOLAN, Michael; WATSON, Graeme W.Surface science. 2005, Vol 586, Num 1-3, pp 25-37, issn 0039-6028, 13 p.Article

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

Comment on: The structure of monolayer SiO2 on Mo(112) : A 2-D [Si-O-Si] network or isolated [SiO4] units? Authors' replyGIORDANO, Livia; RICCI, Davide; PACCHIONI, Gianfranco et al.Surface science. 2007, Vol 601, Num 2, pp 588-593, issn 0039-6028, 6 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

The influence of stacking faults on hydrogen storage in TiCxHAIMIN DING; XIAOLIANG FAN; KAIYU CHU et al.International journal of hydrogen energy. 2014, Vol 39, Num 17, pp 9262-9266, issn 0360-3199, 5 p.Article

Host-guest inclusion complex between β-cyclodextrin and paeonol: A theoretical approachHAIAHEM, Sakina; NOUAR, Leila; DJILANI, Imen et al.Comptes rendus. Chimie. 2013, Vol 16, Num 4, pp 372-379, issn 1631-0748, 8 p.Article

The impact of carbon—hydrogen bond dissociation energies on the prediction of the cytochrome P450 mediated major metabolic site of drug-like compoundsDREW, Kurt L. M; REYNISSON, Johannes.European journal of medicinal chemistry. 2012, Vol 56, pp 48-55, issn 0223-5234, 8 p.Article

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