Výsledky vyhledávání - "Lenthe, J.H."

Akademický článek

The GAMESS-UK electronic structure package: algorithms, developments and applications.

Autor: Guest, M.F., Bush, I.J., Van Dam, H.J.J., Sherwood, P., Thomas, J.M.H., Van Lenthe, J.H., Havenith, R.W.A., Kendrick, John

A description of the ab initio quantum chemistry package GAMESS-UK is presented. The package offers a wide range of quantum mechanical wavefunctions, capable of treating systems ranging from closed-shell molecules through to the species involved in c

Externí odkaz: http://hdl.handle.net/10454/3457

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Akademický článek

The effect of chemical composition and structure on XPS binding energies in zeolites

Autor: Gijzeman, O.L.J., Mens, A.J.M., van Lenthe, J.H., Mortier, W.J., Weckhuysen, B.M.

Publikováno v: In Studies in Surface Science and Catalysis 2004 154 Part B:1385-1392

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Akademický článek

Disrotatory versus conrotatory electrocyclic ring opening of Dewar benzene: the conrotatory pathway is preferred and does not involve trans-benzene

Autor: Havenith, R.W.A, Jenneskens, L.W ^*, van Lenthe, J.H

Publikováno v: In Journal of Molecular Structure: THEOCHEM 1999 492(1):217-224

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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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Akademický článek

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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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SO2-binding properties of cationic η6,η1-NCN-pincer arene ruthenium platinum complexes: spectroscopic and theoretical studies

Autor: Bonnet, S.A., van Lenthe, J.H., van Dam, H.J.J., van Koten, G., Klein Gebbink, R.J.M.

The SO2-binding properties of a series of h6,h1-NCN-pincer ruthenium platinum complexes (NCN = 2,6-bis[(dimethylamino)methyl]phenyl anion) have been studied by both UV-visible spectroscopy and theoretical calculations. When an electron-withdrawing [R

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_______101::c201f7fa537383176a0bfe7a1c7c9497
https://dspace.library.uu.nl/handle/1874/212194

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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.

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=od_______101::2ce964eee738d9ec52cfd0cba29dd6f9
https://dspace.library.uu.nl/handle/1874/203537

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Generation of Kekule valence structures and the corresponding valence bond wave function

Autor: Rashid, Z., van Lenthe, J.H.

A new scheme, called “list of nonredundant bonds”, is presented to record the number of bonds and their positions for the atoms involved in Kekulé valence structures of (poly)cyclic conjugated systems. Based on this scheme, a recursive algorithm

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_______101::fd16468268ef3caa56cc1795f13b13f8
https://dspace.library.uu.nl/handle/1874/203058

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