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Results 1 to 25 of 3266

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Electrical potential in a cylindrical double layer: a functional theory approachSHIOJENN TSENG; JIANG, Ji-Ming; HSU, Jyh-Ping et al.Journal of colloid and interface science. 2004, Vol 273, Num 1, pp 218-223, issn 0021-9797, 6 p.Article

The natural orbital functional theory of the bonding in Cr2, Mo2 and W2RUIPEREZ, F; PIRIS, M; UGALDE, J. M et al.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 6, pp 2055-2062, issn 1463-9076, 8 p.Article

Application of the Reactivity Index to Propose Intra and Intermolecular Reactivity in Catalytic MaterialsCHATTERJEE, Abhijit.Lecture notes in computer science. 2006, pp 77-81, issn 0302-9743, isbn 3-540-34379-2, 5 p.Conference Paper

A DFT Study on the Interactions between Sulfolane and Aromatic HydrocarbonsNI, Bang-Qing; SHAN, Yan-Yan; WANG, Hai-Jun et al.Journal of solution chemistry. 2008, Vol 37, Num 10, pp 1343-1354, issn 0095-9782, 12 p.Article

Functional equations in shostak theoriesSHLEPAKOV, Sergey P.Lecture notes in computer science. 2006, pp 346-351, issn 0302-9743, isbn 3-540-34166-8, 1Vol, 6 p.Conference Paper

Investigation of electronic properties of space-charge quantum wiresMARIETTA, A; FANYAO QU; DANTAS, N. O et al.Microelectronics journal. 2003, Vol 34, Num 5-8, pp 663-665, issn 0959-8324, 3 p.Conference Paper

Thermal behavior of 1,7-diamino-1,7-dinitrimino-2,4,6-trinitro-2,4,6-triazaheptaneLONG LIU; YONG JIAN; ZENGXI LI et al.Thermochimica acta. 2012, Vol 541, pp 25-30, issn 0040-6031, 6 p.Article

The evaluation of the surface heterogeneity of carbon blacks from the lattice density functional theoryKOWALCZYK, Piotr; KANEKO, Katsumi; TERZYK, Artur P et al.Carbon (New York, NY). 2004, Vol 42, Num 8-9, pp 1813-1823, issn 0008-6223, 11 p.Article

Isostructural solid-solid transitions in binary asymmetrical hard sphere system: Based on solvent-mediated potentialSHIQI ZHOU.Journal of colloid and interface science. 2005, Vol 288, Num 1, pp 308-312, issn 0021-9797, 5 p.Article

Understanding the mechanism of hydrogen adsorption into metal organic frameworksTAE BUM LEE; KIM, Daejin; DONG HYUN JUNG et al.Catalysis today. 2007, Vol 120, Num 3-4, pp 330-335, issn 0920-5861, 6 p.Conference Paper

On the modulation of N2 activation from molecular orbitals viewpoint Triamidoamine-Mo complexes as case of studyVAZQUEZ-LIMA, Hugo; GUADARRAMA, Patricia; RAMOS, Estrella et al.Journal of molecular catalysis. A, Chemical. 2009, Vol 310, Num 1-2, pp 75-82, issn 1381-1169, 8 p.Article

Une version fonctionnelle du théoréme ergodique ponctuel = Functional version of the pointwise ergodic theoremWEBER, M.Comptes rendus de l'Académie des sciences. Série 1, Mathématique. 1990, Vol 311, Num 2, pp 131-133, issn 0764-4442, 3 p.Article

Kripke-style models for typed lambda calculusMITCHELL, J. C; MOGGI, E.Annals of pure and applied logic. 1991, Vol 51, Num 1-2, pp 99-124, issn 0168-0072, 26 p.Conference Paper

Investigation of the adsorption of amino acids on Pd(111): A density functional theory studyJAMES, Joanna N; JEONG WOO HAN; SHOLL, David S et al.Applied surface science. 2014, Vol 301, pp 199-207, issn 0169-4332, 9 p.Article

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

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

Density functional theory calculations of hydrogen adsorption on Ti-, Zn-, Zr-, Al-, and N-doped and intrinsic graphene sheetsZHANG, Hong-Ping; LUO, Xue-Gang; LIN, Xiao-Yang et al.International journal of hydrogen energy. 2013, Vol 38, Num 33, pp 14269-14275, issn 0360-3199, 7 p.Article

Local effect of Na adsorption on Cu(111)YU, S; BAHRIM, B; MAKARENKO, B et al.Surface science. 2012, Vol 606, Num 21-22, pp 1700-1704, issn 0039-6028, 5 p.Article

Computational model of hydrogen production by Coumarin-dye-sensitized water splitting to absorb the visible light in a local electric fieldMORTEZA MOGHIMI WASKASI; SEYED MAJID HASHEMIANZADEH; OMOLBANIN MOSTAJABI SARHANGI et al.Energy conversion and management. 2012, Vol 62, pp 154-164, issn 0196-8904, 11 p.Article

The structural and electronic properties of Li-doped fluorinated graphene and its application to hydrogen storageYUE LI; GAOFENG ZHAO; CHUNSHENG LIU et al.International journal of hydrogen energy. 2012, Vol 37, Num 7, pp 5754-5761, issn 0360-3199, 8 p.Article

The properties of the Pt6/BaO(1 0 0) interface and NO adsorption at the interfaceZONGXIAN YANG; DONGWEI MA.Surface science. 2009, Vol 603, Num 16, pp 2413-2421, issn 0039-6028, 9 p.Article

Adsorption of pairs of NOx molecules on single-walled carbon nanotubes and formation of NO + N03 from NO2JIAYU DAI; GIANNOZZI, Paolo; JIANMIN YUAN et al.Surface science. 2009, Vol 603, Num 21, pp 3234-3238, issn 0039-6028, 5 p.Article

Density functional theory study on direct catalytic decomposition of ammonia on Pd (111) surfaceZHAO JIANG; QI PAN; MENGMENG LI et al.Applied surface science. 2014, Vol 292, pp 494-499, issn 0169-4332, 6 p.Article

The adsorption and dissociation of H2S on Cu(100) surface: A DTF studySHENGHUI CHEN; SHUANGQING SUN; BINGJIE LIAN et al.Surface science. 2014, Vol 620, pp 51-58, issn 0039-6028, 8 p.Article

Adsorption and decomposition of NH3 on Ir(111): A density functional theory studyWUYING HUANG; CHUN CHENG; ERYIN FENG et al.Surface science. 2013, Vol 616, pp 29-35, issn 0039-6028, 7 p.Article

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