@article{MTMT:30365526, title = {Liquid phase pyrolysis of wheat straw and poplar in hexadecane solvent}, url = {https://m2.mtmt.hu/api/publication/30365526}, author = {Szabó, Blanka and Takács, Márton and Domján, Attila and Barta-Rajnai, Eszter and Valyon, József and Hancsók, Jenő and Barthos, Róbert}, doi = {10.1016/j.jaap.2018.11.032}, journal-iso = {J ANAL APPL PYROL}, journal = {JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS}, volume = {137}, unique-id = {30365526}, issn = {0165-2370}, year = {2019}, eissn = {1873-250X}, pages = {237-245}, orcid-numbers = {Barta-Rajnai, Eszter/0000-0002-2250-4301; Valyon, József/0000-0002-3608-060X; Hancsók, Jenő/0000-0003-1959-7604} } @article{MTMT:30365523, title = {Heterogeneous hydroconversion of levulinic acid over silica-supported Ni catalyst}, url = {https://m2.mtmt.hu/api/publication/30365523}, author = {Novodárszki, Gyula and Valyon, József and Illés, Ádám and Dóbé, Sándor and Deka, Dhanapati and Hancsók, Jenő and Rosenbergerné Mihályi, Magdolna}, doi = {10.1007/s11144-018-1507-9}, journal-iso = {REACT KINET MECH CATAL}, journal = {REACTION KINETICS MECHANISMS AND CATALYSIS}, volume = {126}, unique-id = {30365523}, issn = {1878-5190}, year = {2019}, eissn = {1878-5204}, pages = {795-810}, orcid-numbers = {Valyon, József/0000-0002-3608-060X; Hancsók, Jenő/0000-0003-1959-7604} } @article{MTMT:30348602, title = {Catalytic activity of SnO2- and SO4/SnO2-containing clinoptilolite in the esterification of levulinic acid}, url = {https://m2.mtmt.hu/api/publication/30348602}, author = {Pavlovic, J. and Popova, M. and Rosenbergerné Mihályi, Magdolna and Mazaj, M. and Mali, G. and Kovač, J. and Lazarova, H. and Rajic, N.}, doi = {10.1016/j.micromeso.2018.12.009}, journal-iso = {MICROPOR MESOPOR MAT}, journal = {MICROPOROUS AND MESOPOROUS MATERIALS}, volume = {279}, unique-id = {30348602}, issn = {1387-1811}, year = {2019}, eissn = {1873-3093}, pages = {10-18}, orcid-numbers = {Mali, G./0000-0002-9012-2495} } @article{MTMT:3379368, title = {Kinetics and Thermochemistry of the Reaction of 3-Methylpropargyl Radical with Molecular Oxygen}, url = {https://m2.mtmt.hu/api/publication/3379368}, author = {Pekkanen, TT and Timonen, RS and Lendvay, György and Rissanen, MP and Eskola, AJ}, doi = {10.1016/j.proci.2018.05.050}, journal-iso = {P COMBUST INST}, journal = {PROCEEDINGS OF THE COMBUSTION INSTITUTE}, volume = {37}, unique-id = {3379368}, issn = {1540-7489}, year = {2019}, eissn = {1873-2704}, pages = {299-306}, orcid-numbers = {Lendvay, György/0000-0002-2150-0376} } @article{MTMT:3336503, title = {Effect of amino acid addition on the micelle formation of the surface-active ionic liquid 1-tetradecyl-3-methylimidazolium bromide in aqueous solution}, url = {https://m2.mtmt.hu/api/publication/3336503}, author = {Rojas, M and Miskolczy, Zsombor and Biczók, László and Pavez, P}, doi = {10.1002/poc.3814}, journal-iso = {J PHYS ORG CHEM}, journal = {JOURNAL OF PHYSICAL ORGANIC CHEMISTRY}, volume = {32}, unique-id = {3336503}, issn = {0894-3230}, abstract = {The effect of 3 amino acids on the self-assembly properties of the surface-active ionic liquid: 1-tetradecyl-3-methyl imidazolium bromide, [C14mim][Br], was studied in neutral and basic aqueous solution. The critical micelle concentrations were determined by different techniques, and the thermodynamic parameters of micellization (ΔG0 mic, ΔH0 mic, and ΔS0 mic) were measured by isothermal titration calorimetry. The critical micelle concentration values decrease in the presence of all the amino acids used in this study. The most substantial effect was observed in the presence of L-tryptophan at pH 12, due to the electrostatic and π-π interactions with the imidazolium headgroup of the surfactant. Always entropy-driven micellization occurred. Both the enthalpy and entropy changes upon association to micelles increased when the pH was enhanced from 7 to 12. 1H NMR measurements demonstrated that among the used amino acids, L-tryptophan interacts most strongly with the headgroup of the surfactant cation. The knowledge on the surfactant-amino acid interactions significantly contributes to the deeper understanding of the effect of surfactants on the properties of peptides. © 2018 John Wiley & Sons, Ltd.}, keywords = {MICELLIZATION; ENTROPY; Solutions; Micelles; amino acids; ionic liquids; Surface active agents; Liquids; Self assembly; Micelle formation; ISOTHERMAL TITRATION CALORIMETRY; Entropy changes; PI INTERACTIONS; critical micelle concentration; Thermodynamic parameter; NMR measurements; Surface active ionic liquids; Amino acid interactions; Surface-active ionic liquid; Self-assembly properties}, year = {2019}, eissn = {1099-1395}, orcid-numbers = {Biczók, László/0000-0003-2568-5942} } @article{MTMT:30384902, title = {Levulinic acid esterification on SO3H-modified mesoporous silicas}, url = {https://m2.mtmt.hu/api/publication/30384902}, author = {Lazarova, HI and Popova, MD and Szegedi, Ágnes and Likozar, B and Dasireddy, V and Novak-Tusar, N}, journal-iso = {BULG CHEM COMMUN}, journal = {BULGARIAN CHEMICAL COMMUNICATIONS}, volume = {50}, unique-id = {30384902}, issn = {0324-1130}, year = {2018}, eissn = {0861-9808}, pages = {56-60} } @article{MTMT:27429691, title = {A general formulation of the quasiclassical trajectory method for reduced-dimensionality reaction dynamics calculations}, url = {https://m2.mtmt.hu/api/publication/27429691}, author = {Nagy, Tibor and Vikár, Anna and Lendvay, György}, doi = {10.1039/c8cp01600c}, journal-iso = {PHYS CHEM CHEM PHYS}, journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS}, volume = {20}, unique-id = {27429691}, issn = {1463-9076}, abstract = {Dimension reduction by freezing the unimportant coordinates is widely used in intramolecular and reaction dynamics calculations when the solution of the accurate full-dimensional nuclear Schrödinger equation is not feasible. In this paper we report on a novel form of the exact classical internal- coordinate Hamiltonian for full and reduced-dimensional vibrational motion of polyatomic molecules with the purpose of using it in quasiclassical trajectory (QCT) calculations. The derivation is based on the internal to body-fixed frame transformation, as in the t-vector formalism, however it does not require the introduction of rotational variables to allow cancellation of non-physical rotations within the body-fixed frame. The formulas needed for QCT calculations: normal mode analysis and state sampling as well as for following the dynamics and normal-mode quantum number assignment at instantaneous states are presented. The procedure is demonstrated on the CH4, CD4, CH3D and CHD3 isotopologs of methane using three reduced-dimensional models, which were previously used in quantum reactive scattering studies of the CH4+X→CH3+HX type reactions. The reduced-dimensional QCT methodology formulated this way combined with full-dimensional QCT calculations makes possible the classical validation of reduced-dimensional models that are used in the quantum mechanical description of the nuclear dynamics in reactive systems [Vikár et al., J. Phys. Chem. A 120 (2016) 5083–5093.].}, year = {2018}, eissn = {1463-9084}, pages = {13224-13240}, orcid-numbers = {Nagy, Tibor/0000-0002-1412-3007; Vikár, Anna/0000-0002-3069-3034; Lendvay, György/0000-0002-2150-0376} } @article{MTMT:3411625, title = {One-pot Synthesis of 1,3-butadiene and 1,6-hexanediol derivatives form cyclopentadiene (CPD) via tandem olefin metathesis reactions}, url = {https://m2.mtmt.hu/api/publication/3411625}, author = {Turczel, Gábor and Kovács, Ervin and Csizmadia, E and Nagy, Tibor and Tóth, I and Tuba, Róbert}, doi = {10.1002/cctc.201801088}, journal-iso = {CHEMCATCHEM}, journal = {CHEMCATCHEM}, volume = {10}, unique-id = {3411625}, issn = {1867-3880}, abstract = {A novel tandem reaction of cyclopentadiene leading to high value linear chemicals via ruthenium catalyzed ring opening cross metathesis (ROCM), followed by cross metathesis (CM) is reported. The ROCM of cyclopentadiene (CPD) with ethylene using commercially available 2(nd) gen. Grubbs metathesis catalysts (1-G2) gives 1,3-butadiene (BD) and 1,4-pentadiene (2) (and 1,4-cyclohexadiene (3)) with reasonable yields (up to 24 % (BD) and 67 % (2+3) at 73 % CPD conversion) at 1-5 mol % catalyst loading in toluene solution (5 V% CPD, 10 bar, RT) in an equilibrium reaction. The ROCM of CPD with cis-butene diol diacetate (4) using 1.00 - 0.05 mol % of 3(rd) gen. Grubbs (1-G3) or 2(nd) gen. Hoveyda-Grubbs (1-HG2) catalysts loading gives hexa-2,4-diene-1,6-diyl diacetate (5), which is a precursor of 1,6-hexanediol (an intermediate in polyurethane, polyester and polyol synthesis) and hepta-2,5-diene-1,7-diyl diacetate (6) in good yield (up to 68 % or TON: 1180). Thus, convenient and selective synthetic procedures are revealed by ROCM of CPD with ethylene and 4 leading to BD and 1,6-hexanediol precursor, respectively, as key components of commercial intermediates of high-performance materials.}, keywords = {RUTHENIUM; metathesis; Butadiene; Tandem reaction; ROCM; CM; cyclopentadiene; 1,6-hexanediol}, year = {2018}, eissn = {1867-3899}, pages = {4870-4877}, orcid-numbers = {Kovács, Ervin/0000-0002-3939-6925; Nagy, Tibor/0000-0002-1412-3007} } @article{MTMT:3409755, title = {How To Excite Nuclear Wavepackets into Electronically Degenerate States in Spin-Vibronic Quantum Dynamics Simulations}, url = {https://m2.mtmt.hu/api/publication/3409755}, author = {Pápai, Mátyás Imre and Simmermacher, M and Penfold, TJ and Moller, KB and Rozgonyi, Tamás}, doi = {10.1021/acs.jctc.8b00135}, journal-iso = {J CHEM THEORY COMPUT}, journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION}, volume = {14}, unique-id = {3409755}, issn = {1549-9618}, year = {2018}, eissn = {1549-9626}, pages = {3967-3974}, orcid-numbers = {Pápai, Mátyás Imre/0000-0002-4819-0611} } @article{MTMT:3409367, title = {Alternative Non-Food Based Diesel Fuels and Base Oils}, url = {https://m2.mtmt.hu/api/publication/3409367}, author = {Holló, András and Wollmann, A and Lónyi, Ferenc and Valyon, József and Hancsók, Jenő}, doi = {10.1021/acs.iecr.8b02295}, journal-iso = {IND ENG CHEM RES}, journal = {INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH}, volume = {57}, unique-id = {3409367}, issn = {0888-5885}, year = {2018}, eissn = {1520-5045}, pages = {11843-11851}, orcid-numbers = {Valyon, József/0000-0002-3608-060X; Hancsók, Jenő/0000-0003-1959-7604} }