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Results 1 to 25 of 2750

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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

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 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

Adsorption of formaldehyde and formyl intermediates on Pt, PtRu-, and PtRuMo-alloy surfaces: A density functional studyTRI CAHYANTO, Wahyu; SHUKRI, Ganes; KEMAL AGUSTA, Mohammad et al.Applied surface science. 2013, Vol 266, pp 405-409, issn 0169-4332, 5 p.Article

The dehydrogenation of CH4 on Rh(111), Rh(110) and Rh(100) surfaces: A density functional theory studyBAOJUN WANG; LUZHI SONG; RIGUANG ZHANG et al.Applied surface science. 2012, Vol 258, Num 8, pp 3714-3722, issn 0169-4332, 9 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

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

Decomposition of hydrogen sulfide (H2S) on Ni(100) and Ni3Al(100) surfaces from first-principles : International Workshop of Molten Carbonates & Related TopicsHERNANDEZ, Juan Martin; LIM, Dong-Hee; HOANG VIET PHUC NGUYEN et al.International journal of hydrogen energy. 2014, Vol 39, Num 23, pp 12251-12258, issn 0360-3199, 8 p.Article

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

Nanovoids in thermoelectric β-Zn4Sb3: A possibility for nanoengineering via Zn diffusionRAUWEL, Protima; LØVVIK, Ole Martin; RAUWEL, Erwan et al.Acta materialia. 2011, Vol 59, Num 13, pp 5266-5275, issn 1359-6454, 10 p.Article

Electronic properties of single-molecule junction: Effect of the molecular distortionGAO, W; ZHAO, M; JIANG, Q et al.Applied surface science. 2009, Vol 255, Num 22, pp 9259-9263, issn 0169-4332, 5 p.Article

Hydrogen storage properties of sumaneneARMAKOVIC, Stevan; ARMAKOVIC, Sanja J; SETRAJCIC, Jovan P et al.International journal of hydrogen energy. 2013, Vol 38, Num 27, pp 12190-12198, issn 0360-3199, 9 p.Conference Paper

Mechanistic investigations on the adsorption of thiophene over Zn3NiO4 bimetallic oxide clusterSHENGLI ZHANG; YONGHONG ZHANG; SHIPING HUANG et al.Applied surface science. 2012, Vol 258, Num 24, pp 10148-10153, issn 0169-4332, 6 p.Article

Study of vacancy on diamond (1 00) (2 x 1) surface from first-principlesRUN LONG; YING DAI; LIN YU et al.Applied surface science. 2008, Vol 254, Num 20, pp 6478-6482, issn 0169-4332, 5 p.Article

Ab initio study of the stable phases of 1:1 tantalum nitrideGRUMSKI, Michael; DHOLABHAI, Pratik P; ADAMS, James B et al.Acta materialia. 2013, Vol 61, Num 10, pp 3799-3807, issn 1359-6454, 9 p.Article

Density functional study the interaction of oxygen molecule with defect sites of grapheneXUEJUN QI; XIN GUO; CHUGUANG ZHENG et al.Applied surface science. 2012, Vol 259, pp 195-200, issn 0169-4332, 6 p.Article

Calculation of the work function with a local basis setDOLL, K.Surface science. 2006, Vol 600, Num 24, issn 0039-6028, L321-L325Article

CO adsorption on Cu(111) and Cu(001) surfaces : Improving site preference in DFT calculationsGAJDOS, Marek; HAFNER, Jürgen.Surface science. 2005, Vol 590, Num 2-3, pp 117-126, issn 0039-6028, 10 p.Article

The adsorption of H2 on Fe-coated C5H5 and its application in hydrogen storageZHI YANG; DONGHONG WANG; XU, Li-Chun et al.International journal of hydrogen energy. 2014, Vol 39, Num 34, pp 19621-19629, issn 0360-3199, 9 p.Article

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