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PP-I-66were extrapolated then to the region of interest, pH 6-8 and temperature 25 o C. Results ofsuch estimations show, that both Bromox and PCP should be very stable at moderatetemperatures and pH in pure dissolved state in main water body. This can explaindiscrepancies between reported half-lives of Bromox and PCP in subsurface water measuredmerely by days, and in sediment by months, and constant presence of PCP and Bromox innatural water samples long after they were used in surrounding areas.126
PP-I-67CALCULATIONS OF CO ADSORPTION ENERGY ON TRANSITION METALCARBIDES AND OXIDES BY IBM AND UBI-QEP METHODSКuz’min А.Е.Topchiev Institute of Petrochemical Synthesis RAS, Moscow, RussiaE-mail: kuzmin@ips.ac.ruResults of estimation of CO adsorption energy on the surfaces of some transition metaloxides and carbides by empirical methods of interacting bonds (IBM) and UBI-QEP arepresented. The results are compared with experimental values of adsorption energy andresults of ab initio calculations; it is shown that IBM allows to obtain better qualitative andquantitative agreement between estimated and experimental values rather than UBI-QEP, andso it is a promising method for vast calculations of properties of reaction intermediates on realcatalytic surfaces.The development of the approach to realization vast calculations of characteristics ofintermediate species and elementary reactions in catalysis and, accordingly, to a prediction ofcatalytic action approved earlier [1] with the use of variational empirical methods –interacting bonds method (IBM) [2] and UBI-QEP [3] – is presented. IBM advantage overwide-known UBI-QEP has been shown on the examples of CO and СН 3 adsorption energycalculations for ideal and defected surfaces of some transition metals [1]. IBM not only hasshown better agreement between estimated adsorption energies and experimental and ab initiovalues than UBI-QEP, but also appeared to be able to describe correctly changes ofadsorbtion energies on some defects (step, kink), that is impossible in principle for UBI-QEP.Moreover, IBM basic equation determining atomisation energy Н ат of a speciesН ат =Σγ i (2-γ i )E i -ΣΣγ i γ j Δ ij (γ i is varied independently)i> jas against apparently similar UBI-QEP equationН ат =Σγ i (2-γ i )E i (for the selected bonds Σγ i =1)has a quantum mechanical validation [2].Just as the presentation [1] have targeted a model transition from ideal metal catalysts torealistic ones so the next logical step is an application of IBM and UBI-QEP for calculationsof adsorption energies on chemically nonuniform catalytic surfaces; here CO adsorption onthe surfaces of V<strong>III</strong> group metal oxides and carbides is considered. The obtained results showthat UBI-QEP (as against a situation with defective surfaces) is able in principle to take into127
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"Catalysis is not a branch of chemi
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Siberian Branch of Russian Academy
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INTERNATIONAL ADVISORY COMMITTEE:A.
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POSTER PRESENTATIONSSECTION IMECHAN
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PP-I-1more time in the oxidised sta
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PP-I-2Study of chemical reactions p
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PP-I-3It is suggested that during p
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PP-I-4reaction conditions, 100% con
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PP-I-5Catalytic properties of synth
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PP-I-6iii) The magnitude of above m
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PP-I-8ONE-DIMENSIONAL AND THREE-DIM
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PP-I-8This work was carried out at
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PP-I-9formed on their place. The PI
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PP-I-10CatalystЕа 1 ,kJ/mol(77÷1
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PP-I-11to increase of selectivity t
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PP-I-12The nanostructure of CS (clu
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PP-I-13The exchange in high-tempera
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PP-I-15ROLE OF CARBON DIOXIDE IN TH
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PP-I-16DIRECT OXIDATION OF BENZENE
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PP-I-17DFT STUDY OF REDUCTION REACT
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PP-I-18ORIGINAL MONTE CARLO METHOD
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PP-I-19STUDY ON THE MECHANISM OF TH
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PP-I-20NANOSIZED METAL OXIDES AS ST
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PP-I-21THE STUDYING OF THE NATURE O
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PP-I-22SYNTHESIS OF ETHYLENE-BUTADI
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PP-I-24REACTION OF PHENYLACETYLENE
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PP-I-25EFFECT OF THE PRESSURE ON TH
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PP-I-26INTERPRETATION OF THE ETHYLE
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PP-I-27STUDY OF ONE-POT REDUCTIVE D
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PP-I-28TUNING SURFACE MORPHOLOGY OF
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PP-I-29HIGHLY POROUS BLOCK CELLULAR
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PP-I-30STRUCTURE OF PHOTOCATALYTIC
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PP-I-31According to the 13 C MAS NM
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PP-I-32Conversion and selectivity a
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PP-I-34STUDY OF THE MECHANISM OF CA
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PP-I-35COMPARISON CATALYTIC ACTIVIT
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PP-I-36CRITICAL PHENOMENA FOR LANGM
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PP-I-37ISOTHERMS FOR STEPPED SURFAC
Page 78 and 79: PP-I-38RESOLUTION OF CHIRAL SULFOXI
Page 80 and 81: PP-I-39INVESTIGATION OF AMINO-CONTA
Page 82 and 83: PP-I-40APPLICATION OF POSITRON ANNI
Page 84 and 85: PP-I-41large pores (15-100 μm) of
Page 86 and 87: PP-I-42 Pd(1x2) Pd(1x1) Pd(1x2)-c
Page 88 and 89: PP-I-43the Al/Zr molar ratio has an
Page 90 and 91: PP-I-44transferred on nickel throug
Page 92 and 93: PP-I-45S BET , XRD, TPR, SEM, TEM a
Page 94 and 95: PP-I-46normal and branched alkanes
Page 96 and 97: PP-I-47growth stages (2) and (3) -
Page 98 and 99: PP-I-48system operated at frequenci
Page 100 and 101: PP-I-49The reactivity of these mate
Page 102 and 103: PP-I-51RECONSTRUCTION OF THE Pd(pol
Page 104 and 105: PP-I-53INTERMEDIATE PRODUCTS IN PAR
Page 106 and 107: PP-I-55MOLECULAR MECHANISM OF LOW T
Page 108 and 109: PP-I-56size of metals encapsulated
Page 110 and 111: PP-I-57activity of synthetic cataly
Page 112 and 113: PP-I-58us to suggest that oxidation
Page 114 and 115: PP-I-59characteristics are as follo
Page 116 and 117: PP-I-60surfaces changes at 50% cove
Page 118 and 119: PP-I-611) using the parameter conti
Page 120 and 121: PP-I-62atoms to PhePA molecule. In
Page 122 and 123: PP-I-63interaction of CO molecule b
Page 124 and 125: PP-I-64cases method of Coats-Redfer
Page 126 and 127: PP-I-65adsorbates and metal atoms.
Page 130 and 131: PP-I-67account an influence of oxyg
Page 132 and 133: PP-I-68been considered. With this a
Page 134 and 135: PP-I-70MODIFICATION OF ELECTRONIC S
Page 136 and 137: PP-I-71most of described methods ch
Page 138 and 139: PP-I-72Table 1Polymeric active carb
Page 140 and 141: PP-I-73lower than 450 °C with prac
Page 142 and 143: PP-I-74Fig. 1. Optimized structure
Page 144 and 145: PP-I-75(Zn Z d ). The catalytic cyc
Page 146 and 147: PP-I-76Photocatalytic reaction was
Page 148 and 149: PP-I-78FRAGMENT COMPOSITION OF DIES
Page 150 and 151: PP-I-79QUANTUM-CHEMICAL STUDIES OF
Page 152 and 153: PP-I-80INFUENCE OF CHEMICAL TREATME
Page 154 and 155: PP-I-81ADSORPTION OF SMALL SILVER S
Page 156 and 157: PP-I-82EXPLOSION SAFETY IN GAS TRAN
Page 158 and 159: PP-I-83(ONNO) ad → N 2 O ad + O a
Page 161 and 162: CATALYTIC ACTIVATION OF UNFAVOURABL
Page 163 and 164: PP-II-1Therefore, the observed incr
Page 165 and 166: PP-II-2The samples of uranium oxide
Page 167 and 168: PP-II-3catalysts prepared by hydrot
Page 169 and 170: PP-II-4[(C 6 H 5 ) 2 (CH 2 =CHSi] 2
Page 171 and 172: PP-II-6THE NEW Ni, Zr, Ti-CONTAININ
Page 173 and 174: PP-II-7SPATIALLY RESOLVED UV-VIS MI
Page 175 and 176: PP-II-8POLYOL MEDIATED SYNTHESIS OF
Page 177 and 178: PP-II-8CuO phase were detected, sug
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PP-II-9SHS-INTERMETALLIDES ON THE B
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PP-II-10CO OXIDATION IN HYDROGEN ST
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PP-II-11CATALYTIC PERFORMANCE OF CO
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PP-II-12FORMATION OF RADICAL CATION
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CATALYSTS MOLECULAR DESIGN BY SURFA
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PP-II-14THE CATALYTIC ACTIVITY OF F
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OXIDATION TRIMETHYLHYDROHYNONE IN T
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PP-II-16TECHNOLOGY CONCEPTS ON DEVE
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ACTIVATION OF POST-TITANOCENE OLEFI
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STRUCTURE FEATURES OF NANOCRYSTALLI
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THE H 2 ROLE IN SELECTIVE NO X REDU
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PP-II-20THE IN SITU FTIR STUDY OF T
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PP-II-21LUMINESCENT DIAGNOSTICS OF
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PP-II-22MODIFICATION OF PROPERTIES
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PP-II-23FTIR STUDY OF THE REACTION
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PP-II-24pores (the average diameter
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PP-II-25and the amount of the disso
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PP-II-27ACTIVITY OF PALLADIUM CATAL
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MODIFIED POLYOXIDE CATALYSTS FOR SY
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PP-II-29PRODUCTION OF HYDROGENCONTA
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INFLUENCE OF COMPOSITION AND STRUCT
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PP-II-311NEW COMPOSITE OF A POLYACE
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SOME ASPECTS OF THE SELECTION OF ST
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PP-II-33HYDROTREATING CATALYSTS MOD
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PP-II-34NORBORNADIENE IN NEW SHAPE-
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PP-II-36CATALYTIC SYSTEMS BASED ON
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PP-II-37EFFECT OF PHYSIOCHEMICAL PR
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PP-II-38INVESTIGATION OF STRUCTURE
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PP-II-38As a result of the combined
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PP-II-39synthesized by deposition-p
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PP-II-40halogen in NiX 2 (PPh 3 ) 2
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PP-II-41fell cell - with the requir
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PP-II-42SYNTHESIS OF CATALYSTS ON T
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PP-II-43-crucial role play peroxide
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PP-II-44According to the obtained d
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PP-II-46CYCLOALUMINATION OF α,ω-D
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PP-II-47ETHYLENE OLIGOMERIZATION TO
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PP-II-48aluminas are in the range o
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PP-II-49synthesis methods such as s
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PP-II-50Here, we report the first s
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PP-II-51hydrogenation. This peculia
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PP-II-524% and higher. Apparently t
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PP-II-53The secondary methods are b
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PP-II-55NOVEL CHIRAL NITROGEN CONTA
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PP-II-56NON-OXIDATIVE METHANE CONVE
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PP-II-57THE CATALYTIC ACTIVITY OF P
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PP-II-58The analysis of the raw mat
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PP-II-59analysis. Specific surface
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PP-II-60Ni-U catalysts were shown t
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PP-II-61Deep oxidation of CB vapors
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PP-II-62precipitate at 100 o C favo
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PP-II-63Х X n-С н-C 6 , %1008060
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PP-II-64mixture by microwave radiat
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PP-II-65and 99.995 % mass.) were sa
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PP-II-66CATALYTIC SYSTEMS BASED ON
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PHASE ANALYSIS OF MULTIELEMENT CATA
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PP-II-68EFFECT OF THE LIGAND SUBSTI
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PP-II-69Results and discussion: The
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PP-II-70tests in POM reaction and T
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PP-II-71The acidity, measured by tw
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PP-II-72The effect of nature and ac
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PP-II-74STUDY OF METHANE DEHYDROARO
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PP-II-75CATALYTIC OXIDATION OF ORGA
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Knowledge of the surface VO x speci
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PP-II-77propylene polymerization on
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THE EFFECT OF THE SUPPORT ON THE PE
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THE ACIDIC CATALYSIS IN REACTION OF
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HYDROGEN-RICH GAS PURIFICATION FROM
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PP-II-82During the stage of combine
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PP-II-83higher H 2 /propane ratios
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NANOSTRUCTURED MATERIALS BASED ON Z
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ELECTROCATALYTIC REDUCTION OF NITRO
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PP-II-87with CuKα radiation (λ ~
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PP-II-88The properties of the catal
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PP-II-89The stereospecificity of po
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PP-II-91SYNTHESIS AND CHARACTERIZAT
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PP-II-92INFLUENCE OF NATURE OF HETE
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PP-II-93OPTICALLY ACTIVE AMMONIUM S
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PP-II-94THE INFLUENCE OF FORMING CO
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PP-II-95NEW CATALYST OF LOW-TEMPERA
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PP-II-96DRIFTS AND UV-VIS STUDY OF
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PP-II-97NANOSTRUCTURED COMPLEX OXID
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PLATINUM CATALYSTS AND THEIR ACTIVI
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PP-II-99DESIGN OF STRUCTURED CATALY
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PP-II-100THE INFLUENCE OF CARBON ON
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PP-II-100sp 2 -carbon samples (Sibu
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PP-II-101Undoped LaMnO 3 has a stru
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PP-II-102The redox mechanisms of ca
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PP-II-103weak surface complexes of
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PP-II-104Ellipsometric, LA-XRD, TEM
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357PP-II-105It follows that MAO (or
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PP-II-106For the description of met
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361PP-II-1070.75, 1) were prepared
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PP-II-108(K⋅10 6 l/mole⋅mg⋅eq
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PP-II-110EFFECTS OF THE PROPERTIES
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PP-II-111CATALYTIC ACTIVITY OF POLY
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SYNTHESIS OF OXIRANES FROM RENEWABL
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PP-II-113SELECTIVE OXIDATION OF FOR
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BIODIESEL PRODUCTION FROM OLEIC ACI
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PP-II-115THE MECHANISM OF PHENOL OX
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PP-II-116THERMOSTABILITY OF Pd-ZEOL
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PP-II-117CO OXIDATION ON CuO-CeO 2
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PP-II-118THE ROLE OF I-CONTAINING P
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PP-II-119THE BULK POROUS ELECTRODE
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PP-II-120Methanol was suggested to
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PP-II-121Synthesis of catalysts on
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Yield, %PP-II-122Dynamics of variat
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PP-II-123The analysis of the hydroc
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PP-II-125THE MECHANISM OF COPPER CO
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PP-II-126The problem of the low act
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PP-II-127size of hydrocatalytic pro
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PP-II-128enhanced stability against
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PP-II-130HYDROGEN PRODUCTION BY MET
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CATALYTIC HYDROALKOXYCARBONYLATION
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NANOSTRUCTURED METAL-POLYMERIC CATA
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PP-II-133THE EFFECT OF THE SUPPORT
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PP-II-134АLTERNATIVE APPROACH TO D
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PP-II-135THE LOW-TEMPERATURE CATALY
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CATALYTIC PROPERTIES OF LAYERED OF
Page 417 and 418:
PP-II-138EFFECT OF Zr ON THE OXIDAT
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PP-II-139THE NATURE OF ACTION OF TH
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PP-II-140CYCLOHEXANE OXIDATION OVER
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PP-II-141Mo AND W HETEROPOLYACID-CO
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HYDROCARBON CONVERSION CATALYSTS BA
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PP-II-142selectivity of the hexene-
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PP-II-143XPS, XRD and UV-Vis DRS st
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PP-II-144from the surface of sample
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PP-II-146THE INFLUENCE OF THE ACIDI
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PP-II-147CHARACTERISATION OF NEW GO
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STUDY ON THE REGULARITIES OF THE FO
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PP-II-148Platinum catalysts support
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PP-II-149selectivity to LHC, moreov
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PP-II-150steamed until a gel format
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PP-II-151ELECTRONIC STATE OF Cr n+
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PP-II-152METAL SUPPORTED CATALYSTS
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PP-II-153FORECASTING CATALYTIC CHAR
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RE - CONTENTING HC OXIDATION CATALY
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PP-II-155reaction are shown on the
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PP-II-156The product of stereoselec
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PP-II-157Supporting Pd on ZnO coate
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PP-II-158relating to acetone. With
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PP-II-159At the same time, catalyst
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PP-II-160The aim of our work is to
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PP-II-161crystallization state of t
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PP-II-162several carbon materials a
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PP-II-1625. J. M. H. Dirkx, H. S. v
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PP-III-1INFLUENCE OF DISSOLVED OXYG
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PP-III-2and microstructure, oxidati
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PP-III-3Aerosol, vapour of toxiccom
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PP-III-4inserted in PAn either in t
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PP-III-5The mechanism of pyrolysis
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ELECTROCATALYSTS WITH LOW PLATINUM
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PP-III-8VERY PURE SILICA FIBROUS AS
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PP-III-9METAL CONTAINING ZEOLITES -
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THE INFLUENCE OF TREATMENT METHOD O
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PARA-HYDROGEN INDUCED POLARIZATION
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PP-III-12NOVEL CHITOSAN-BASED CATAL
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PP-III-13Fig. 1. Dark adsorption (1
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PP-III-14residual pressure of 0.67
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PP-III-15using the same feedstock.
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PP-III-16Fig. 2. SEM-images of surf
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EPOXIDATION OF RAPESEED OIL BY HYDR
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PP-III-19THE PECULIARITIES OF CATAL
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PP-III-20CATALYTIC MEMBRANE CONTACT
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PP-III-21CATALYTIC ACTIVE LAYERS ON
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PP-III-22MODIFICATION OF COMPOUNDED
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EFFECT OF LIQUID POLYKETONE ON THE
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CATALYSTS SEARCH FOR α-METYLBENZYL
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PP-III-25PARTIAL OXIDATION OF PROPA
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PP-III-27BIODIESEL SYNTHESIS BY CAT
Page 521 and 522:
PP-III-28PRODUCTION OF BIO-SYNGAS V
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PP-III-28Fig. 1. Changes in Н 2 an
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PP-III-29Table 1: Texture and adsor
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PP-III-30dimensionless front veloci
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PP-III-31synthesized. Experiments h
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PP-III-32It is established, that cr
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PP-III-33adsorptive catalysts in ad
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PP-III-34turbocompressor and two ca
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PP-III-35The Cu, Ni/ γ -Al 2 O 3 c
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PP-III-36pressure at 800-900 o C. T
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PP-III-370,50Concentration / Vol.-%
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PP-III-38HETEROGENEOUS-CATALYTIC DE
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PP-III-39HYDROISOMERIZATION OF CATA
Page 547 and 548:
METHOD OF CATALYTIC UTILIZATION OF
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PP-III-41Catalytic properties of Fe
Page 551 and 552:
PP-III-42heat in a steam-power unit
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PP-III-43In this way, the content o
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PP-III-45THE ECOLOGIC AND ECONOMIC
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PP-III-46INFLUENCE OF SUPPORT NATUR
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PP-III-47MIGRATION OF SUPPORTED PLA
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Table 2.PP-III-47The [Pt]/[Al] atom
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PP-III-48Under nitrogen atmosphere
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PP-III-49With aim to achieve the ho
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PP-III-50clinoptilolite (Aydag depo
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PP-III-51References1. Balzhinimaev
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PP-III-52Black light UV lamps. The
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USE OF THE NITROGEN-CONTAINING CARB
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PP-III-54CATALYTIC BEHAVIOUR OF VAR
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PP-III-55and sulfur, was spent (fig
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PP-III-56Specific reaction rates of
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PP-III-57special catalyst system wi
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PP-III-59UTILIZATION OF WASTE BIOMA
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MECHANOCHEMISTRY AND MECHANO-CATALY
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PP-III-62CATALYTIC INTENSIFICATION
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PP-III-64ABOUT WHAT MANUFACTURE OF
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PP-III-65OXDATIVE CONVERSION OF HYD
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PP-III-66COMPLEX QUALITY CONTROL SY
Page 595 and 596:
PP-III-67INFLUENCE OF DIFFUSION, SI
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PP-III-68ONE STEP PROCESS FOR HYDRO
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FEATURES OF DRAG FACTOR FOR COMPLEX
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FIXED BED REACTORS WITH GRADIENT CA
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PP-III-70respective variational pro
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PP-III-71Operation at high volumetr
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PP-III-72It was performed the optim
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PP-III-73production stages of refin
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pik⎛N= fi ⎜∑j ∑⎝ j=1Nik,
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PP-III-75three MCP’s. In the seco
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PP-III-76during the reaction. The i
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PP-III-77enthalpy calculated for va
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PP-III-78calculating kinetics of pa
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PP-III-79ventilators 7 and 10, flam
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PP-III-801) C 6 H 5 CH 3 + 2 [YO]
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PP-III-81Δm/m coating, %204060V=0.
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PP-III-82• diameter of its genera
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PP-III-83ΔP,1mm H 2 O/m40023003420
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Concentration, vol.%PP-III-84The ef
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PP-III-85autocatalyst of thermoconv
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PP-III-86The influence of such para
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PP-III-87hydrocarbons increases wit
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AUTOWAVE PROCESSES IN A STATIC CATA
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PP-III-90KINETIC AND THERMODYNAMIC
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PP-III-91which mathematical descrip
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PP-III-93UTILIZATION OF LARGE-SCALE
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CATALYTIC TECHNOLOGY OF UTILIZATION
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PP-III-95PROPERTIES AND ACTIVITY OF
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PREPARATION AND CHARACTERIZATION OF
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PP-III-98The comparison of TPR runs
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ADVERTISEMENT
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PerformancePassionSuccessAutomotive
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Обслуживаемые рынк
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Polyurethanes are an integral part
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− prehydrotreating of gasolines a
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Kovalyov E. 123Kovtunov K. 489Kozlo
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List ofparticipantsABRAMOVA Anna Vs
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BOEVA Olga AnatolievnaD.I. Mendelee
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DJEKIC TanjaEindhoven University of
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GIMUNDINOV Shamil AbzalovichD.V. So
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KACHEVSKY Stanislav AndreevichLomon
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KONEV Vasily NikolayevichBoreskov I
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LEDOUX Marc-JacquesCNRS DPI3 Rue Mi
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MIERCZYŃSKI PawełInstitute of Gen
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OBYSKALOVA Elina AnatolievnaBoresko
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REBROV EvgenyEindhoven University o
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SHALAGINA Anastasia EvgenievnaBores
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SPIRIDONOV Alexey AlexeevichBoresko
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VEDYAGIN Alexei Anatol'evichBoresko
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ZAKHARENKO Valery SemenovitchBoresk
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Volume IVolume IICONTENTPOSTER PRES
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PP-I-25 Hocine S., Cherifi O., Bett
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PP-I-52 Timoshenkov S.P., Artemov E
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PP-I-80 Shinkarev V.V., Kuvshinov G
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PP-II-21 Chistoforova N.V., Yelkina
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PP-II-45 Khachani M., Boucetta C.,
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PP-II-68 Malinskaya M.Ju., Sviridov
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PP-II-90 Nikitin V., Mikenas T., Za
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PP-II-114 Sepúlveda J., Santarosa
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PP-II-139 Tkach V.S., Suslov D.S.,
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Section III. Environmental and indu
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PP-III-28 Yakovlev V.A., Kirillov V
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PP-III-52 Shelimov B., Tolkachev N.
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PP-III-77 Mel’gunov M., Kovalev M
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III International Conference“Cata
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