Výsledky vyhledávání - "Theoretical Chemistry"

Autor: Rashid, Zahid, van Lenthe, Joop H., Havenith, Remco W.A., Sub Theoretical Chemistry, Theoretical Chemistry

Publikováno v: Computational and Theoretical Chemistry, 1116, 92. Elsevier BV
Computational and Theoretical Chemistry, 1116, 92-95. ELSEVIER SCIENCE BV

Full Configuration Interaction (Full-CI) and Valence Bond Self-Consistent Field (VBSCF) methods have been used to study the electronic structure and bonding in B-2 and B-2(+) molecules. The bonding analysis based on these calculations shows that the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7ed3a5ea8041c02a8c37440f92442761
https://hdl.handle.net/11370/401a608b-0515-474d-81f2-43303c3e2338

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Investigation of the Kinetics of a Surface Photocatalytic Reaction in Two Dimensions with Surface‐enhanced Raman Scattering

Autor: van Schrojenstein Lantman, Evelien, Gijzeman, Onno L. J., Mank, Arjan J. G., Weckhuysen, Bert M., Inorganic Chemistry and Catalysis, Sub Inorganic Chemistry and Catalysis, Sub Theoretical Chemistry

Publikováno v: Chemcatchem
ChemCatChem, 6(12), 3342. Wiley-VCH Verlag GmbH & CO. KGaA

Heterogeneous catalysis is a surface phenomenon. Yet, though the catalysis itself takes place on surfaces, the reactants and products rapidly take the form of another physical state, as either a liquid or a gas. Catalytic reactions within a self‐as

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5695230bb3f0236b1410b5a1db4c037e
http://europepmc.org/articles/PMC4834625

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Zinc coordination to the bapbpy ligand in homogeneous solutions and at liposomes: zinc detection via fluorescence enhancement

Autor: Molenbroek, E., Straathof, N., Dück, S., Rashid, Z., van Lenthe, J.H., Lutz, M., Gandubert, A., Klein Gebbink, R.J.M., De Cola, L., Bonnet, S., Crystal and Structural Chemistry, Theoretical Chemistry, Sub Theoretical Chemistry, Sub Crystal and Structural Chemistry, Sub Chem Biol & Organic Chem begr 1-6-12

Publikováno v: Dalton Transactions, 42, 2973. Royal Society of Chemistry

In this work, the complexation of the bapbpy ligand to zinc dichloride is described (bapbpy = 6,6′-bis(2-aminopyridyl)-2,2′-bipyridine). The water-soluble, colorless complex [Zn(bapbpy)Cl]Cl·2H2O (compound 2·H2O) was synthesized; its X-ray crys

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d9d3658200408ab0b8acb3295742607a
https://pubmed.ncbi.nlm.nih.gov/23258585

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Strobes: Pyrotechnic Compositions That Show a Curious Oscillatory Combustion

Autor: Corbel, J.M.L., van Lingen, J.N.J., Zevenbergen, J.F., Gijzeman, O.L.J., Meijerink, A., Condensed Matter and Interfaces, Sub Condensed Matter and Interfaces, Sub Theoretical Chemistry

Publikováno v: Angewandte Chemie-International Edition, 52(1), 290. John Wiley and Sons Ltd
Angewandte Chemie-International Edition, 1, 52, 290-303

Strobes are pyrotechnic compositions which show an oscillatory combustion; a dark phase and a flash phase alternate periodically. The strobe effect has applications in various fields, most notably in the fireworks industry and in the military area. A

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::91fa111d7311f31da647265be8296c95
https://doi.org/10.1002/anie.201207398

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Ruthenium‐to‐Platinum Interactions in η 6 ,η 1 NCN‐Pincer Arene Heterobimetallic Complexes: An Experimental and Theoretical Study

Autor: Bonnet, S., Siegler, M. A., van Lenthe, J.H., Lutz, M., Spek, A.L., van Koten, G., Klein Gebbink, R.J.M., Organic Chemistry and Catalysis, Rontgen participation programme, Theoretical Chemistry, Sub Theoretical Chemistry, Sub Crystal and Structural Chemistry, Sub Chem Biol & Organic Chem begr 1-6-12

Publikováno v: European Journal of Inorganic Chemistry, 2010(29), 4667. Wiley-VCH Verlag

A series of η6,η1-heterobimetallic complexes have been prepared in which a [Ru(η6-arene)(C5R5)]+ fragment (R = H or Me) and an η1-NCN-pincer platinum fragment are combined within the same molecule. In complexes [2]+ and [3]+, the ruthenium and pl

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::22fedc4a8c0b135cf5ebb0532989af2b
https://doi.org/10.1002/ejic.201000448

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Probing the different life stages of a fluid catalytic cracking particle with integrated laser and electron microscopy

Autor: Karreman, M.A., Buurmans, I.L.C., Agronskaia, A.V., Geus, J.W., Gerritsen, H.C., Weckhuysen, B.M., Inorganic Chemistry and Catalysis, Soft Condensed Matter and Biophysics, Theoretical Chemistry, Sub Soft Condensed Matter, Sub Inorganic Chemistry and Catalysis, Sub Molecular Biophysics, Sub Theoretical Chemistry

Publikováno v: Chemistry-A European Journal, 19(12), 3846. Wiley

While cycling through a fluid catalytic cracking (FCC) unit, the structure and performance of FCC catalyst particles are severely affected. In this study, we set out to characterize the damage to commercial equilibrium catalyst particles, further den

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3bf662191b445ab8a7465a5a63b40f42
https://pubmed.ncbi.nlm.nih.gov/23447400

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Metallic tungsten nanostructures and high nanostructured thin films by deposition of tungsten oxide and subsequent reduction in a single hot-wire CVD process

Autor: Harks, P.P.R.M.L., Houweling, Z.S., de Jong, M.M., Kuang, Y, Geus, J.W., Schropp, R.E.I., Nanophotonics, Physics research: Debye Institute for Nanomaterials Science, Theoretical Chemistry, Dep Natuurkunde, Sub Physics of devices begr 1/1/17, Sub Theoretical Chemistry

Publikováno v: Chemical Vapor Deposition, 18(1-3), 70-75. Wiley-VCH Verlag
Chemical Vapor Deposition, 18(1-3), 70. Wiley-VCH Verlag

The synthesis of metallic tungsten nanostructures and highly nanostructured thin films is presented. Crystalline tungsten oxide nanostructures are deposited on glassy carbon substrates kept at 700¿±¿100¿°C by oxidizing resistively heated tungste

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::af6ef131587657f8cd01bac4995283c7
https://research.tue.nl/nl/publications/c6d3890c-339d-496f-8ed6-49841333d501

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Growth Process Conditions of Tungsten Oxide Thin Films Using Hot-Wire Chemical Vapor Deposition

Autor: Houweling, Z.S., Geus, J.W., de Jong, M., Harks, P.P.R.M.L., van der Werf, C.H.M., Schropp, R.E.I., Nanophotonics, Theoretical Chemistry, Dep Natuurkunde, Sub Theoretical Chemistry, Afd Nanophotonics, Sub Physics of devices begr 1/1/17

Publikováno v: Materials Chemistry and Physics, 131, 375. Elsevier BV

We report the growth conditions of nanostructured tungsten oxide (WO 3− x ) thin films using hot-wire chemical vapor deposition (HWCVD). Two tungsten filaments were resistively heated to various temperatures and exposed to an air flow at various su

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3c280c04d0546421846b38e6d50899d8
https://dspace.library.uu.nl/handle/1874/226258

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A comparison of approaches to estimate the resonance energy

Autor: Zielinski, M.L., Havenith, R.W.A., Jenneskens, L.W., van Lenthe, J.H., Organic Chemistry and Catalysis, Theoretical Chemistry, Sub Theoretical Chemistry, Dep Scheikunde, Sub Chem Biol & Organic Chem begr 1-6-12

Publikováno v: Theoretical Chemistry Accounts, 127, 19. Springer New York

We discuss Ab Initio approaches to calculate the energy lowering (stabilisation) due to aromaticity. We compare the valence bond method and the block-localised wave function approaches to calculate the resonance energy. We conclude that the valence b

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=narcis______::18a632037a73d35fe89da47797e1226d
https://dspace.library.uu.nl/handle/1874/203539

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Assignment of phantom bands in the solid-state infrared and Raman spectra of coronene: the importance of a minute out-of-plane distortion

Autor: Todorov, P.D., Jenneskens, L.W., van Lenthe, J.H., Organic Chemistry and Catalysis, Theoretical Chemistry, Sub Chem Biol & Organic Chem begr 1-6-12, Sub Theoretical Chemistry

Publikováno v: Journal of Chemical Physics, 132, 034504/1. American Institute of Physics

The molecular geometry and the normal modes properties of coronene are investigated by means of DFT B3LYP and restricted/Hartree–Fock calculations utilizing basis sets of triple zeta +polarization quality. The interpretation of the infrared and Ram

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=narcis______::39be21eb2fe0e38fb3e8d332e8624e92
https://dspace.library.uu.nl/handle/1874/203537

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