from first principles PP-I-1

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IX International Conference“Mechanisms of Catalytic Reactions”ABSTRACTSEditors: Professor Valentin N. Parmon,Professor Valerii I. BukhtiyarovMost abstracts are reproduced as presented in camera-ready texts for which the authors bearfull responsibility. Some abstracts underwent minor technical editing.Compiled by:Konstantin P. BryliakovVasily V. KaichevLyudmila Ya. StartsevaComputer processing of text: Yulia V. KlimovaCover design: Aleksey A. SpiridonovПодписано в печать 05.10.2012 Формат 60х84/8Печ. л. 45 Заказ 87 Тираж 270Отпечатано на полиграфическом участке издательского отделаИнститута катализа СО РАНПросп. Академика Лаврентьева, 5, Новосибирск, 630090
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CONFERENCE ORGANIZERS Boreskov Inst
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INTERNATIONAL ADVISORY BOARDHonorab
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PL-1Elucidating the Mechanism of He
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PL-3Bio-Inspired Hydrocarbon Oxidat
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PL-5From Mechanistic and Kinetic Un
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KL-1The Mechanism of the Fischer-Tr
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KL-2Catalysis from First Principles
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Mechanistic Aspects of Hydrogenatio
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KL-6Understanding Thermal and Photo
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KL-7Transition-Metal-Catalyzed Carb
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KL-8Selective Oxidation Catalysis w
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ORAL PRESENTATIONSSection I. Cataly
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OP-I-2Computational Insights into A
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OP-I-4Theoretical Insight on Cataly
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OP-I-6Self-Induced Electric Fields
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OP-II-1Direct Synthesis of Dimethyl
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OP-II-3Mechanism for the Reduction
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OP-II-5Mechanisms of Catalytic Reac
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OP-II-7Catalytic Conversion of Phen
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OP-III-1Mechanism of CH 4 Dry Refor
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OP-III-3Sulphur Ageing Mechanisms o
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OP-III-5Effect of Carbonization on
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OP-III-7A Single Model of Oscillati
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OP-III-9In Situ X-ray Studies of Mo
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OP-III-11Decomposition and Oxidatio
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OP-III-13Heterogeneous Hydrogenatio
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OP-III-15Mechanistic Studies on the
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OP-III-17Catalysis of Organic React
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OP-III-19Comparative Studies of Pd,
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OP-III-20Reactivity of Methoxy Spec
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OP-III-22Dehydration of Glycerol ov
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OP-III-24Catalytic Purification of
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OP-III-26Influence of the Hydrogen
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OP-III-28Mechanism of Low-Temperatu
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OP-III-30Mechanistic and Kinetic St
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OP-III-32Solid State Isotope Exchan
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OP-IV-2Deoxygenation of Biomass-Der
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OP-IV-4Ketonization of Valeric Acid
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OP-IV-520 ºC but its selectivity i
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OP-V-2Reaction Mechanism of Selecti
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OP-V-4Design of the Nanocrystalline
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OY-II-1The Role of Monovalent Nicke
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OY-II-3Highly Efficient, Regioselec
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OY-II-5Radical Processes Catalysed
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OY-III-1Methane Activation and Conv
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OY-III-3Unusually Active Nanostruct
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OY-III-5Studying the Influence of P
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OY-III-7Bimetallic Catalysts of Sel
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OY-IV-1Modeling of Associated Petro
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OY-IV-3Biomass Derived Lignan Hydro
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OY-IV-5Could Calcination Temperatur
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OY-IV-7Novel Catalysts for Bio-Fuel
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OY-V-2Ultrasonically Designed Metal
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OY-V-4Cu-Cr 2 O 3 -Al 2 O 3 Catalys
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PP-I-1Discrimination between Reacti
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PP-I-2Mechanism of H 2 O 2 Synthesi
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PP-I-4Oxidation of Allyl Complexes
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Computer Construction of Kinetic Mo
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PP-I-7On the Role of Energy Distrib
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PP-I-9Quantum Chemical Study of C-H
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PP-I-11Catalytic Transformations Du
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PP-I-13Quantum-Chemical Investigati
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PP-II-1New Bis(imino)pyridine Nicke
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PP-II-2References:[1] Bagrii E.I. /
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PP-II-4A Role of Hydroxyl Group in
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PP-II-6Water-Gas Shift Reaction Cat
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PP-II-8The Mechanism of the Control
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PP-II-10Metal Depended Regioselecti
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PP-II-12Preparation of Ionic Liquid
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PP-II-14Kinetic Schemes Evaluation
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PP-II-16Clean Synthesis of Adipic A
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Nickel-Mediated Cross-Coupling of A
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PP-II-20A New Nitrogen-Containing D
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PP-III-2Investigation of Mechanism
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PP-III-4The Mechanism of the Reacti
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PP-III-6Liquid-Phase Oxidation of H
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PP-III-8New Silica-Alumina Supports
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PP-III-10Selectivity Control of Pai
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PP-III-12Spectral and Catalytic Stu
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PP-III-14Oscillatory Behaviour duri
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PP-III-16Formation of Active Sites
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PP-II-18Preparation and Characteriz
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PP-III-20Ni-Based Catalysts for Ref
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PP-III-21the reaction mixture is 45
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PP-III-23Structure and Catalytic Ac
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PP-III-25Carbon Nanotube Synthesis
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PP-III-27Oxygen Isotope Exchange an
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PP-III-29Supercritical Fluid - CO 2
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PP-III-31Variation of Surface and T
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PP-III-33A Theoretical and Experime
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PP-III-35Reactivity of Ni and Co Hy
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PP-III-37Influence of the Electroni
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PP-III-39Nature of Low Bond Oxygen
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PP-III-41Resistance towards Sinteri
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PP-III-42varied in a range of 30-65
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PP-III-44Rationalisation of the Cat
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PP-III-46On Different Polarization
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PP-III-48Nanosize Catalysis New Nan
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PP-III-50Peculiarities of Partial O
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PP-III-51as it takes place for HDS.
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PP-III-53Mechanism of Мethanol Ste
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PP-III-55Diffusive Model of Isoamyl
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PP-III-57Mechanism of Propane Dehyd
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PP-III-59Catalytic CO Oxidation ove
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PP-III-61Binary Oxides of Transitio
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PP-III-62total oxidation. Thus, cat
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PP-III-65Physical-Chemical Properti
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PP-III-67Study of Mechanism of Benz
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PP-III-69Investigation of the Mecha
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PP-III-70Results and discussion - T
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PP-III-72Conversion of Methanol to
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PP-III-74MCP Transformation on Rh-M
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PP-III-75domain the ZrO 2 -15%Y 2 O
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PP-III-77Mechanisms of Heterogeneou
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PP-III-78Kinetic Regularities of 1-
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PP-III-80Enantioselective Hydrogena
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PP-III-82New Capabilities for XPS S
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PP-III-84Catalytic Reaction Dynamic
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PP-III-86FTIR Study of Adsorption a
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PP-III-88A DFT Study of Electronic
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PP-III-90Features of the Alcohols
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PP-III-91Direct Synthesis of Hetero
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PP-III-92shown that at supporting o
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Effect of Dopants upon the Acidic P
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PP-III-96Mathematical Modelling of
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PP-III-98Different Catalytic Activi
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PP-III-100Impact of Activation Cond
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PP-III-101Study of the Hydrogen/Iro
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PP-III-103Results of Thermodynamic
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PP-III-105Oligomerization of Ethyle
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PP-III-107Identification of Surface
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PP-III-109High Active Sulfate-Doppe
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PP-III-111Cluster Modeling of Metal
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PP-III-113Features of the Mechanism
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PP-III-115Phenol Oxydation by PP-CW
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PP-III-117Pt /Modified Kaolinite in
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PP-III-118Modification of Heterogen
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Studing the Routes of Hydrocarbon O
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PP-III-122The Mechanism of Methanol
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PP-IV-1The Promoting Effect of Rare
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PP-IV-3Mechanistic Aspects of Catal
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Steam Reforming of Bioethanol over
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PP-IV-7Effect of Medium on Hemin Ox
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PP-IV-9Hydrocracking and Hydroisome
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PP-IV-11Conversion of Aspen-Wood an
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PP-IV-13Ion Exchange Resin Immobili
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PP-IV-15Comparative Study of Oxidat
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PP-IV-16case unsaturated hydrocarbo
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PP-IV-18H 2 S Purification from Bio
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PP-IV-20Effect of Cu-Catalyst Based
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PP-IV-22H 2 -Least Approaches for D
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PP-IV-24Combined Methods for Mono-,
Page 312 and 313: PP-V-2Oxygen Exchange and Degradati
Page 314 and 315: PP-V-4Efficient Photocatalytic Deco
Page 316 and 317: PP-V-6Supercritical Fluids as Solve
Page 318 and 319: PP-V-8Production of Highly Active D
Page 320 and 321: PP-V-10Electrocatalysis in Ionic Li
Page 322 and 323: PP-V-12Study of Free Charge Carrier
Page 324 and 325: PP-V-14Catalytic Decomposition of H
Page 326 and 327: List ofparticipantsABU BIEH Moursi
Page 328 and 329: CHOLACH AlexanderBoreskov Institute
Page 330 and 331: IVANCHEV Sergey StepanovichSt. Pete
Page 332 and 333: MALENGREAUX Charline MarieLaboratoi
Page 334 and 335: OLLÁR TamásCentre of Energy Resea
Page 336 and 337: SMIRNOV Mikhail Yu.Boreskov Institu
Page 338 and 339: ZEMLYANOV Dmitry YurievichPurdue Un
Page 340 and 341: ORAL PRESENTATIONS ................
Page 342 and 343: OP-III-14 Palma V., Castaldo F., Ci
Page 344 and 345: Section of the young scientistsOY-I
Page 346 and 347: PP-I-7 Molinari E., Tomellini M.On
Page 348 and 349: PP-III-3 Аliyev А.М., Mаmmadov
Page 350 and 351: PP-III-33 Goula M.A., Bereketidou O
Page 352 and 353: PP-III-66 Martirena M., Simonetti S
Page 354 and 355: PP-III-97 Serov Y.M., Sheshko T.F.S
Page 356 and 357: PP-IV-4 Deliy I.V., Bukhtiyarova G.
Page 358: PP-V-9 Manea F., Baciu A., Pop A.,
Page 362: Ведущая газоперера
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from first principles PP-I-1

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