from first principles PP-I-1

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List ofparticipantsABU BIEH Moursi Hosni AliEgyptian National Research CenterCairoEgyptmoursi_hos@yahoo.caANANIKOV Valentin P.Zelinsky Institute of Organic ChemistryMoscowRussiaval@ioc.ac.ruANANYEV Maxim V.Institute of High Temperature ElectrochemistryUB RASEkaterinburgRussiawedney@yandex.ruANDRIKOPOULOS Prokopis C.University of LyonLyonFranceprokopis.andrikopoulos@ens-lyon.frAUBRY Jean-MarieUniversité de Lille Nord de FranceVilleneuve d'Ascq cedexFrancejean-marie.aubry@univ-lille1.frBACZKOWSKA KarolinaWrocław University of TechnologyWrocławPolandjolanta.grzechowiak@pwr.wroc.plBAGRII Evgeniy IgnatievichTopchiev Institute of PetrochemicalSynthesis RASMoscowRussiabagrii@ips.ac.ruBALEEVA Nadezhda SergeevnaLomonosov Moscow State UniversityMoscowRussiaDyuha-89@yandex.ruBALLIVET-TKATCHENKO DanielleInstitut de Chimie Moléculaire,CNRS-Univ. BourgogneDijonFranceballivet@u-bourgogne.frBARSKIY Danila AndreevichInternational Tomography Center SB RASNovosibirskRussiabarskiy@tomo.nsc.ruBARTOS RóbertInstitute of Materials and Environmental Chemistry,Research Centre for Natural Sciences,Hungarian Academy of SciencesBudapestHungarybarthos.robert@ttk.mta.huBEKMUKHAMEDOV Giyjaz EduardovichKazan State UniversityKazanRussiagiyjaz413@rambler.ruBELETSKAYA Anna VyacheslavovnaLomonosov Moscow State UniversityMoscowRussiaanbelna@gmail.comBELICH Vladimir EvgenievichPromenergolabMoscowRussiagreg@czl.ruBELKOVA Natalia ViktorovnaNesmeyanov Institute of OrganoelementCompounds RASMoscowRussianataliabelk@ineos.ac.ruBELL Alexis T.University of CalifonriaBerkeleyUSAbell@cchem.berkeley.edu325
BERLIER GloriaUniversità di Torino - Dipartimento di ChimicaTorinoItalygloria.berlier@unito.itBOCHAROVA Viktoria VladimirovnaIrkutsk State UniversityIrkutskRussiaviktoriabocharova@mail.ruBORBÁTH Irina EvgenyevnaInstitute of Materials and Environmental Chemistry,Research Centre for Natural Sciences,Hungarian Academy of SciencesBudapestHungaryborbath.irina@ttk.mta.huBRUK Lev GrigorievichMoscow State Universityof Fine Chemical TechnologyMoscowRussialgbruk@mail.ruBRYLIAKOV Konstantin PetrovichBoreskov Institute of Catalysis SB RASNovosibirskRussiabryliako@catalysis.ruBUKHTIYAROV Valerii IvanovichBoreskov Institute of Catalysis SB RASNovosibirskRussiavib@catalysis.ruBUKHTIYAROVA Galina AleksandrovnaBoreskov Institute of Catalysis SB RASNovosibirskRussiagab@catalysis.ruBUNEV Alexander SiyasatovichMendeleyev Universityof Chemical Technology of RussiaMoscowRussiaa.s.bunev@gmail.comBYCHKOV Victor Yu.Semenov Institute of Chemical Physics RASMoscowRussiabychkov@chph.ras.ruBYKOVA Mariya ValerjevnaBoreskov Institute of Catalysis SB RASNovosibirskRussiabykova@catalysis.ruCANU PaoloUniversity of PaduaPaduaItalypaolo.canu@unipd.itCHAMAM MounirCentre for Energy Research,Institute of Isotopes,Hungary Academy of SciencesBudapestHungarymounir.chamam@energia.mta.huCHEPAIKIN Evgenii GrigorievichInstitute of Structural Macrokinetics andMaterials Science RASChernogolovkaRussiaechep@ism.ac.ruCHEREPANOV Pavel VladimirovichUniversity of BayreuthBayreuthGermanypavel.cherepanov@uni-bayreuth.deCHERNIKOVA ValeryLomonosov Moscow State UniversityMoscowRussiacheleriya@gmail.comCHIBIRAYEV Andrei MikhailovichBoreskov Institute of Catalysis SB RASNovosibirskRussiachibirv@nioch.nsc.ruCHINOVA Maria SergeevnaTopchiev Institute of Petrochemical Synthesis RASMoscowRussiasmetannikov@ips.ac.ruCHISTYAKOV Andrey ValerievichTopchiev Institute of Petrochemical Synthesis RASMoscowRussiachistyakov@ips.ac.ru326
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CONFERENCE ORGANIZERS Boreskov Inst
Page 5 and 6:
INTERNATIONAL ADVISORY BOARDHonorab
Page 8 and 9:
PL-1Elucidating the Mechanism of He
Page 10 and 11:
PL-3Bio-Inspired Hydrocarbon Oxidat
Page 12:
PL-5From Mechanistic and Kinetic Un
Page 16 and 17:
KL-1The Mechanism of the Fischer-Tr
Page 18 and 19:
KL-2Catalysis from First Principles
Page 20 and 21:
Mechanistic Aspects of Hydrogenatio
Page 22 and 23:
KL-6Understanding Thermal and Photo
Page 24 and 25:
KL-7Transition-Metal-Catalyzed Carb
Page 26 and 27:
KL-8Selective Oxidation Catalysis w
Page 28:
ORAL PRESENTATIONSSection I. Cataly
Page 31 and 32:
OP-I-2Computational Insights into A
Page 33 and 34:
OP-I-4Theoretical Insight on Cataly
Page 35 and 36:
OP-I-6Self-Induced Electric Fields
Page 37 and 38:
OP-II-1Direct Synthesis of Dimethyl
Page 39 and 40:
OP-II-3Mechanism for the Reduction
Page 41 and 42:
OP-II-5Mechanisms of Catalytic Reac
Page 43 and 44:
OP-II-7Catalytic Conversion of Phen
Page 45 and 46:
OP-III-1Mechanism of CH 4 Dry Refor
Page 47 and 48:
OP-III-3Sulphur Ageing Mechanisms o
Page 49 and 50:
OP-III-5Effect of Carbonization on
Page 51 and 52:
OP-III-7A Single Model of Oscillati
Page 53 and 54:
OP-III-9In Situ X-ray Studies of Mo
Page 55 and 56:
OP-III-11Decomposition and Oxidatio
Page 57 and 58:
OP-III-13Heterogeneous Hydrogenatio
Page 59 and 60:
OP-III-15Mechanistic Studies on the
Page 61 and 62:
OP-III-17Catalysis of Organic React
Page 63 and 64:
OP-III-19Comparative Studies of Pd,
Page 65 and 66:
OP-III-20Reactivity of Methoxy Spec
Page 67 and 68:
OP-III-22Dehydration of Glycerol ov
Page 69 and 70:
OP-III-24Catalytic Purification of
Page 71 and 72:
OP-III-26Influence of the Hydrogen
Page 73 and 74:
OP-III-28Mechanism of Low-Temperatu
Page 75 and 76:
OP-III-30Mechanistic and Kinetic St
Page 77 and 78:
OP-III-32Solid State Isotope Exchan
Page 79 and 80:
OP-IV-2Deoxygenation of Biomass-Der
Page 81 and 82:
OP-IV-4Ketonization of Valeric Acid
Page 83 and 84:
OP-IV-520 ºC but its selectivity i
Page 85 and 86:
OP-V-2Reaction Mechanism of Selecti
Page 87 and 88:
OP-V-4Design of the Nanocrystalline
Page 89 and 90:
OY-II-1The Role of Monovalent Nicke
Page 91 and 92:
OY-II-3Highly Efficient, Regioselec
Page 93 and 94:
OY-II-5Radical Processes Catalysed
Page 95 and 96:
OY-III-1Methane Activation and Conv
Page 97 and 98:
OY-III-3Unusually Active Nanostruct
Page 99 and 100:
OY-III-5Studying the Influence of P
Page 101 and 102:
OY-III-7Bimetallic Catalysts of Sel
Page 103 and 104:
OY-IV-1Modeling of Associated Petro
Page 105 and 106:
OY-IV-3Biomass Derived Lignan Hydro
Page 107 and 108:
OY-IV-5Could Calcination Temperatur
Page 109 and 110:
OY-IV-7Novel Catalysts for Bio-Fuel
Page 111 and 112:
OY-V-2Ultrasonically Designed Metal
Page 113 and 114:
OY-V-4Cu-Cr 2 O 3 -Al 2 O 3 Catalys
Page 116 and 117:
PP-I-1Discrimination between Reacti
Page 118 and 119:
PP-I-2Mechanism of H 2 O 2 Synthesi
Page 120 and 121:
PP-I-4Oxidation of Allyl Complexes
Page 122 and 123:
Computer Construction of Kinetic Mo
Page 124 and 125:
PP-I-7On the Role of Energy Distrib
Page 126 and 127:
PP-I-9Quantum Chemical Study of C-H
Page 128 and 129:
PP-I-11Catalytic Transformations Du
Page 130 and 131:
PP-I-13Quantum-Chemical Investigati
Page 132 and 133:
PP-II-1New Bis(imino)pyridine Nicke
Page 134 and 135:
PP-II-2References:[1] Bagrii E.I. /
Page 136 and 137:
PP-II-4A Role of Hydroxyl Group in
Page 138 and 139:
PP-II-6Water-Gas Shift Reaction Cat
Page 140 and 141:
PP-II-8The Mechanism of the Control
Page 142 and 143:
PP-II-10Metal Depended Regioselecti
Page 144 and 145:
PP-II-12Preparation of Ionic Liquid
Page 146 and 147:
PP-II-14Kinetic Schemes Evaluation
Page 148 and 149:
PP-II-16Clean Synthesis of Adipic A
Page 150 and 151:
Nickel-Mediated Cross-Coupling of A
Page 152 and 153:
PP-II-20A New Nitrogen-Containing D
Page 154 and 155:
PP-III-2Investigation of Mechanism
Page 156 and 157:
PP-III-4The Mechanism of the Reacti
Page 158 and 159:
PP-III-6Liquid-Phase Oxidation of H
Page 160 and 161:
PP-III-8New Silica-Alumina Supports
Page 162 and 163:
PP-III-10Selectivity Control of Pai
Page 164 and 165:
PP-III-12Spectral and Catalytic Stu
Page 166 and 167:
PP-III-14Oscillatory Behaviour duri
Page 168 and 169:
PP-III-16Formation of Active Sites
Page 170 and 171:
PP-II-18Preparation and Characteriz
Page 172 and 173:
PP-III-20Ni-Based Catalysts for Ref
Page 174 and 175:
PP-III-21the reaction mixture is 45
Page 176 and 177:
PP-III-23Structure and Catalytic Ac
Page 178 and 179:
PP-III-25Carbon Nanotube Synthesis
Page 180 and 181:
PP-III-27Oxygen Isotope Exchange an
Page 182 and 183:
PP-III-29Supercritical Fluid - CO 2
Page 184 and 185:
PP-III-31Variation of Surface and T
Page 186 and 187:
PP-III-33A Theoretical and Experime
Page 188 and 189:
PP-III-35Reactivity of Ni and Co Hy
Page 190 and 191:
PP-III-37Influence of the Electroni
Page 192 and 193:
PP-III-39Nature of Low Bond Oxygen
Page 194 and 195:
PP-III-41Resistance towards Sinteri
Page 196 and 197:
PP-III-42varied in a range of 30-65
Page 198 and 199:
PP-III-44Rationalisation of the Cat
Page 200 and 201:
PP-III-46On Different Polarization
Page 202 and 203:
PP-III-48Nanosize Catalysis New Nan
Page 204 and 205:
PP-III-50Peculiarities of Partial O
Page 206 and 207:
PP-III-51as it takes place for HDS.
Page 208 and 209:
PP-III-53Mechanism of Мethanol Ste
Page 210 and 211:
PP-III-55Diffusive Model of Isoamyl
Page 212 and 213:
PP-III-57Mechanism of Propane Dehyd
Page 214 and 215:
PP-III-59Catalytic CO Oxidation ove
Page 216 and 217:
PP-III-61Binary Oxides of Transitio
Page 218 and 219:
PP-III-62total oxidation. Thus, cat
Page 220 and 221:
PP-III-65Physical-Chemical Properti
Page 222 and 223:
PP-III-67Study of Mechanism of Benz
Page 224 and 225:
PP-III-69Investigation of the Mecha
Page 226 and 227:
PP-III-70Results and discussion - T
Page 228 and 229:
PP-III-72Conversion of Methanol to
Page 230 and 231:
PP-III-74MCP Transformation on Rh-M
Page 232 and 233:
PP-III-75domain the ZrO 2 -15%Y 2 O
Page 234 and 235:
PP-III-77Mechanisms of Heterogeneou
Page 236 and 237:
PP-III-78Kinetic Regularities of 1-
Page 238 and 239:
PP-III-80Enantioselective Hydrogena
Page 240 and 241:
PP-III-82New Capabilities for XPS S
Page 242 and 243:
PP-III-84Catalytic Reaction Dynamic
Page 244 and 245:
PP-III-86FTIR Study of Adsorption a
Page 246 and 247:
PP-III-88A DFT Study of Electronic
Page 248 and 249:
PP-III-90Features of the Alcohols
Page 250 and 251:
PP-III-91Direct Synthesis of Hetero
Page 252 and 253:
PP-III-92shown that at supporting o
Page 254 and 255:
Effect of Dopants upon the Acidic P
Page 256 and 257:
PP-III-96Mathematical Modelling of
Page 258 and 259:
PP-III-98Different Catalytic Activi
Page 260 and 261:
PP-III-100Impact of Activation Cond
Page 262 and 263:
PP-III-101Study of the Hydrogen/Iro
Page 264 and 265:
PP-III-103Results of Thermodynamic
Page 266 and 267:
PP-III-105Oligomerization of Ethyle
Page 268 and 269:
PP-III-107Identification of Surface
Page 270 and 271:
PP-III-109High Active Sulfate-Doppe
Page 272 and 273:
PP-III-111Cluster Modeling of Metal
Page 274 and 275:
PP-III-113Features of the Mechanism
Page 276 and 277: PP-III-115Phenol Oxydation by PP-CW
Page 278 and 279: PP-III-117Pt /Modified Kaolinite in
Page 280 and 281: PP-III-118Modification of Heterogen
Page 282 and 283: Studing the Routes of Hydrocarbon O
Page 284 and 285: PP-III-122The Mechanism of Methanol
Page 286 and 287: PP-IV-1The Promoting Effect of Rare
Page 288 and 289: PP-IV-3Mechanistic Aspects of Catal
Page 290 and 291: Steam Reforming of Bioethanol over
Page 292 and 293: PP-IV-7Effect of Medium on Hemin Ox
Page 294 and 295: PP-IV-9Hydrocracking and Hydroisome
Page 296 and 297: PP-IV-11Conversion of Aspen-Wood an
Page 298 and 299: PP-IV-13Ion Exchange Resin Immobili
Page 300 and 301: PP-IV-15Comparative Study of Oxidat
Page 302 and 303: PP-IV-16case unsaturated hydrocarbo
Page 304 and 305: PP-IV-18H 2 S Purification from Bio
Page 306 and 307: PP-IV-20Effect of Cu-Catalyst Based
Page 308 and 309: PP-IV-22H 2 -Least Approaches for D
Page 310 and 311: 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 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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