Výsledky vyhledávání

Computational studies of π–π interactions in dimers of heterosubstituted sumanenes

Autor: Svein Saebo, A. A. S. Karunarathna

Publikováno v: Structural Chemistry. 26:1689-1695

A computational study of dimers of heterosubstituted sumanenes has been carried out using a dispersion-corrected density functional theory method. In the heterosubstituted systems, the three bridging CH2 groups of sumanene have been replaced by O, NH

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::df44ef4ac795c83f5e74872734fd647d
https://doi.org/10.1007/s11224-015-0591-y

Zobrazit plný text záznamu

Can Para-Aryl-Dithiols Cross-Link Two Plasmonic Noble Nanoparticles as Monolayer Dithiolate Spacers?

Autor: Manuel Gadogbe, Maodu Chen, Xiuming Zhao, Svein Saebo, Debbie J. Beard, Dongmao Zhang

Publikováno v: The Journal of Physical Chemistry C. 119:6626-6633

Para-aryl-dithiols (PADTs, HS-(C6H4)n-SH, n = 1, 2, and 3) have been used extensively in molecular electronics, surface-enhanced Raman spectroscopy (SERS), and quantum electron tunneling between two gold or silver nanoparticles (AuNPs and AgNPs). One

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::eede86284e357067d10cf695f9b41e00
https://doi.org/10.1021/acs.jpcc.5b00293

Zobrazit plný text záznamu

Computational studies of the intermolecular interactions in dimers of the bowl-shaped sumanene molecule

Autor: Svein Saebo, A. A. S. Karunarathna

Publikováno v: Structural Chemistry. 25:1831-1836

Sumanene, C21H12, the second smallest “buckybowl,” is a bowl-shaped fragment of buckminsterfullerene, C60. It can be described as a slice of buckminsterfullerene with 21 carbon atoms with all vacant valences terminated by hydrogens. A computation

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2f883b029ec0c3e7b38f93c7db03c6c8
https://doi.org/10.1007/s11224-014-0463-x

Zobrazit plný text záznamu

Theoretical study of geometry and nucleophilicity of the exocyclic methylene in five-membered ring cyclic ketene acetals, neutral and protonated, containing pnictogen and chalcogen heteroatoms

Autor: Svein Saebo, Debbie J. Beard, Adam E. Catoire

Publikováno v: Structural Chemistry. 25:371-376

A series of neutral and protonated five-membered ring cyclic ketene acetals have been examined computationally for any trends in nucleophilicity in the exocyclic methylene and for their ground state geometries. A total of 58 different species were ex

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::08067717dd360cd16f1d095a548a78a2
https://doi.org/10.1007/s11224-013-0338-6

Zobrazit plný text záznamu

A coupled-cluster study of linear and rhombic boron nitride dimers: a revisit

Autor: Hanying Xu, Svein Saebo, Charles U. Pittman

Publikováno v: Structural Chemistry. 24:1383-1393

The potential energy surfaces of both singlet and triplet B2N2 have been investigated computationally at the coupled-cluster level with a polarized triple zeta basis set augmented with diffuse functions. Calculated vibrational frequencies and intensi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::75b1e992e335b017acb1a8ed07af0fc0
https://doi.org/10.1007/s11224-013-0208-2

Zobrazit plný text záznamu

A coupled-cluster approach to the relative strains in [1.1.1]propellane, its derivatives and hetero[1.1.1]propellanes

Autor: Svein Saebo, Hanying Xu, Charles U. Pittman

Publikováno v: Molecular Physics. 110:2349-2357

The molecule [1.1.1]propellane and its neutral boron, nitrogen, oxygen, sulphur, S–O, and SO2 analogs as well as the methyl, hexafluoro, and tri-carbonyl substituted derivatives have been investigated by theoretical calculations at the coupled-clus

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::171a0bff8b66c26d404a019cde634817
https://doi.org/10.1080/00268976.2012.680517

Zobrazit plný text záznamu

Four-membered ring cyclic ketene –O,O–, –O,S–, –O,N–, –S,S–, –S,N–, and –N,N–acetals and their corresponding cations: a computational study

Autor: Svein Saebo, Chandler R. Pace, Charles U. Pittman, Sumer A. Barakat, Debbie J. Beard, Nathanael B. Lockhart, Burnette Hamil

Publikováno v: Structural Chemistry. 23:351-357

A systematic computational study of four-membered cyclic ketene –O,O–, –O,S–, –O,N–, –S,N– and –N,N-acetals as well as their protonated analogs have been performed at the second order Moller Plesset level with a polarized triple zet

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::e3934a5d1be61f87070eba6d09aad61e
https://doi.org/10.1007/s11224-011-9869-x

Zobrazit plný text záznamu

Convex–concave stacking of curved conjugated networks: Benchmark calculations on the corannulene dimer

Autor: Andrzej Sygula, Svein Saebo, Peter Pulay, Tomasz Janowski, A.A. Sasith Karunarathna

Publikováno v: Chemical Physics Letters. 512:155-160

High level ab initio calculations on the eclipsed concave–convex corannulene dimer yielded a binding energy of 15.5 kcal/mol with a monomer–monomer distance of 3.69 A at the (extrapolated) counterpoise corrected QCISD(T)/aug-cc-pVTZ level. Single

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::72235b4dbd4e0f8a1e006ef415a1708d
https://doi.org/10.1016/j.cplett.2011.07.030

Zobrazit plný text záznamu

Vyhledávací nástroje:

Upřesnit hledání