Zobrazeno 1 - 10
of 72
pro vyhledávání: '"Matti Hotokka"'
Publikováno v:
International Journal of Molecular Sciences, Vol 13, Iss 8, Pp 9845-9863 (2012)
Molecular dynamics (MD) simulations were performed on sterically hindered -conidendrin-based chiral 1,4-diols (LIGNOLs) from the naturally occurring lignan hydroxymatairesinol (HMR) using the GROMACS software. The aim of this study was to explore the
Externí odkaz:
https://doaj.org/article/693db4bbb0ed47a89afa80b15e4d5f96
Publikováno v:
Tetrahedron Letters. 54:1112-1115
The readily available natural lignan hydroxymatairesinol was transformed into sterically hindered and optically pure diphenyl, di-2-naphthyl, and tetramethyl 1,4-diol derivatives via arylation/alkylation of the aryltetralinbutyrolactone lignan (−)-
Publikováno v:
International Journal of Quantum Chemistry. 111:4309-4317
The structures of TADDOL-like α-conidendrin-based chiral 1,4-diols (LIGNOLs) have been studied at molecular mechanics, Hartree-Fock (HF)/6-31G* and DFT/B3LYP/TZVP level of theory. The molecules included were 1,1-diphenyl, two diastereomers of 1,1,4-
Autor:
Jonathan P. Hill, Takanori Fukushima, Wusong Jin, Matti Hotokka, Mika Lindén, Takuso Aida, Cilâine V. Teixeira, Heinz Amenitsch
Publikováno v:
Journal of Applied Crystallography. 43:850-857
Self-assembled helical supramolecular structures are widely found in nature and have also been observed in several systems based on synthetic amphiphiles. Such structures often exhibit interesting properties that can be utilized in different nanotech
Autor:
Matti Hotokka, Thomas Sandberg
Publikováno v:
Journal of Computational Chemistry. 30:2666-2673
Molecular dynamics simulations were performed on the naturally occuring lignan hydroxymatairesinol (HMR) using the GROMACS software. The aim of this study was to explore the conformational behavior of HMR in aqueous solution adopting the TIP4P model.
Publikováno v:
International Journal of Quantum Chemistry. 28:221-235
The multideterminant character of CH3NO2. at its ground-state equilibrium geometry, involving the ground SCF state plus a doubly excited (π*-like) [2] configuration out-of-plane with respect to the plane of the NO2 group, has been studied by MRD-CI
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 861:57-61
The complexation between disulfiram, more commonly known by trade names such as Antabus or Antabuse, and amorphous silica was studied by quantum chemical calculations due to extensive adsorption observed experimentally. The conformational behavior of
Publikováno v:
Journal of Colloid and Interface Science. 310:369-376
The adsorption of organic probe molecules on a partly dehydroxylated silica (SiO 2 ) surface has been studied in a non-aquatic and non-polar environment. These results were compared to, verified and explained by quantum chemical calculations on the s
Publikováno v:
The Journal of Physical Chemistry C. 111:5128-5140
Density functional theory (DFT) at the B3LYP/T(ON)DZP level was used to model one-to-one reactant−modifier interactions relevant to the enantioselective hydrogenation of 1-phenyl-1,2-propanedione and methyl pyruvate over platinum catalysts. Two pro
Publikováno v:
Journal of Catalysis. 245:228-236
Adsorption of 1-phenyl-1,2-propanedione ( A ), a widely studied molecule in heterogeneously catalyzed enantioselective hydrogenation, and 2,3-hexanedione on a Pt(111) surface was studied using density functional theory. A cluster consisting of two sl