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Results 1 to 25 of 338

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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

DFT-GGA study of NO adsorption on the LaO (001) surface of LaFeO3KIZAKI, Hidetoshi; KUSAKABE, Koichi.Surface science. 2012, Vol 606, Num 3-4, pp 337-343, issn 0039-6028, 7 p.Article

Carbon monoxide adsorption on beryllium surfacesALLOUCHE, A.Surface science. 2013, Vol 608, pp 265-274, issn 0039-6028, 10 p.Article

Anion conducting polymers based on ether linked polybenzimidazole (PBI-OO)HENKENSMEIER, Dirk; HYEONGRAE CHO; LIM, Tae-Hoon et al.International journal of hydrogen energy. 2014, Vol 39, Num 6, pp 2842-2853, issn 0360-3199, 12 p.Conference Paper

Ionic Transfer Mechanism of COS Reaction with CaO: Inert Marker Experiment and Density Functional Theory (DFT) CalculationZHENCHAO SUN; SIWEI LUO; FAN, Liang-Shih et al.AIChE journal. 2012, Vol 58, Num 8, pp 2617-2620, issn 0001-1541, 4 p.Article

Ab initio investigation of the Peierls potential of screw dislocations in bcc Fe and WVENTELON, Lisa; WILLAIME, F; CLOUET, E et al.Acta materialia. 2013, Vol 61, Num 11, pp 3973-3985, issn 1359-6454, 13 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

Density functional study of NO adsorption on undefected and oxygen defective Au-BaO(1 0 0) surfacesANEZ, Rafael; SIERRAALTA, Aníbal; BASTARDO, Anelisse et al.Applied surface science. 2014, Vol 307, pp 165-171, issn 0169-4332, 7 p.Article

Theoretical study of heavy metal Cd, Cu, Hg, and Ni(II) adsorption on the kaolinite(0 01) surfaceJIAN ZHAO; HE, Man-Chao.Applied surface science. 2014, Vol 317, pp 718-723, issn 0169-4332, 6 p.Article

The Reaction of Ozone with Bisulfide (HS-) in Aqueous Solution - Mechanistic AspectsMARK, Gertraud; NAUMOV, Sergej; VON SONNTAG, Clemens et al.Ozone : science & engineering. 2011, Vol 33, Num 1, pp 37-41, issn 0191-9512, 5 p.Article

The Reactions of Bromide with Ozone Towards Bromate and the Hypobromite Puzzle : A Density Functional Theory StudyNAUMOV, Sergej; VON SONNTAG, Clemens.Ozone : science & engineering. 2008, Vol 30, Num 5, pp 339-343, issn 0191-9512, 5 p.Article

Ab initio and DFT studies on nitrosoguanidine tautomersTÜRKER, Lerni.Journal of hazardous materials. 2006, Vol 136, Num 3, pp 418-424, issn 0304-3894, 7 p.Article

Coumarin based fluorescent 'turn-on' chemosensor for Zn2+: An experimental and theoretical studySARKAR, Deblina; AJOY KUMAR PRAMANIK; TAPAN KUMAR MONDAL et al.Journal of luminescence. 2014, Vol 146, pp 480-485, issn 0022-2313, 6 p.Article

Lewis basicity, adhesion thermodynamic work and coordinating ability on aminated silicon surfacesSANCHEZ, M. Alejandra; PANIAGUA, Sergio A; BORGEA, Ignacio et al.Applied surface science. 2014, Vol 317, pp 1060-1067, issn 0169-4332, 8 p.Article

Ti-η2-(C2H2) and HC≡C-TiH as high capacity hydrogen storage mediaMA, Li-Juan; JIANFENG JIA; WU, Hai-Shun et al.International journal of hydrogen energy. 2013, Vol 38, Num 36, pp 16185-16192, issn 0360-3199, 8 p.Article

K4Ce2M10O30 (M = Ta, Nb) as visible light-driven photocatalysts for hydrogen evolution from water decompositionMENGKUI TIAN; WENFENG SHANGGUAN; JIAN YUAN et al.Applied catalysis. A, General. 2006, Vol 309, Num 1, pp 76-84, issn 0926-860X, 9 p.Article

Gas-phase ligation of Fe+ and Cu+ ions with some flavonoidsKAZAZIC, Snjezana P; BUTKOVIC, Vjera; SRZIC, Dunja et al.Journal of agricultural and food chemistry (Print). 2006, Vol 54, Num 22, pp 8391-8396, issn 0021-8561, 6 p.Article

IR and SFM study of PTCDA thin films on different substratesBERGER, Steffen; HEIMER, Kathrin; MACK, H. G et al.Applied surface science. 2005, Vol 252, Num 1, pp 81-84, issn 0169-4332, 4 p.Conference Paper

Mechanisms of selective cleavage of C―O bonds in di-aryl ethers in aqueous phaseJIAYUE HE; CHEN ZHAO; DONGHAI MEI et al.Journal of catalysis (Print). 2014, Vol 309, pp 280-290, issn 0021-9517, 11 p.Article

Tuning the catalytic activity of Au―Pd nanoalloys in CO oxidation via compositionDAOJIAN CHENG; HAOXIANG XU; FORTUNELLI, Alessandro et al.Journal of catalysis (Print). 2014, Vol 314, pp 47-55, issn 0021-9517, 9 p.Article

Novel alkyl bis(hydroxycarbamoyl) propionic acids for flotation separation of diaspore against aluminosilicate mineralsJIANG, Yu-Ren; LI, Xin-Xin; RUI FENG et al.Separation and purification technology. 2012, Vol 87, pp 135-141, issn 1383-5866, 7 p.Article

Theoretical study of the adsorption and dissociation mechanism for methylamine on Pd(111)LIU, Jian-Hong; LV, Cun-Qin; YONG GUO et al.Applied surface science. 2013, Vol 271, pp 291-298, issn 0169-4332, 8 p.Article

Nitrogen removal from natural gas using solid boron: A first-principles computational studyQIAO SUN; MENG WANG; ZHEN LI et al.Fuel (Guildford). 2013, Vol 109, pp 575-581, issn 0016-2361, 7 p.Article

First-principles study of LiBH4 nanoclusters interaction with models of porous carbon and silica scaffolds : Nanostructured Materials for Solid State Hydrogen StorageBLONSKI, Piotr; ŁODZIANA, Zbigniew.International journal of hydrogen energy. 2014, Vol 39, Num 18, pp 9848-9853, issn 0360-3199, 6 p.Article

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