Molecular mechanics. The MM3 force field for hydrocarbons. 3. The van der Waals' potentials and crystal data for aliphatic and aromatic hydrocarbons

1989 ◽  
Vol 111 (23) ◽  
pp. 8576-8582 ◽  
Author(s):  
Jenn Huei Lii ◽  
Norman L. Allinger
Keyword(s):  
Force Field ◽  
Molecular Mechanics ◽  
Aromatic Hydrocarbons ◽  
Van Der Waals ◽  
Crystal Data ◽  
Mm3 Force Field ◽  
Aliphatic And Aromatic Hydrocarbons

Molecular Mechanics (MM3*) Force Field Parameters for Calculations on Palladium Olefin Complexes with Phosphorus Ligands

1999 ◽  
Vol 18 (22) ◽  
pp. 4574-4583 ◽  
Author(s):  
Helena Hagelin ◽  
Mats Svensson ◽  
Björn Åkermark ◽  
Per-Ola Norrby
Keyword(s):  
Force Field ◽  
Molecular Mechanics ◽  
Phosphorus Ligands ◽  
Mm3 Force Field ◽  
Force Field Parameters

scholarly journals Anharmonic Molecular Mechanics: Ab Initio Based Morse Parametrizations for the Popular MM3 Force Field

2019 ◽  
Vol 123 (13) ◽  
pp. 2991-2999 ◽  
Author(s):  
R. J. Shannon ◽  
B. Hornung ◽  
D. P. Tew ◽  
D. R. Glowacki
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Molecular Mechanics ◽  
Mm3 Force Field

Molecular Mechanics Studies on MFI Type Zeolites. 1. Effect of p-Xylene Adsorption on the Zeolite Structure

1992 ◽  
Vol 57 (4) ◽  
pp. 675-680 ◽  
Author(s):  
Erik de Vos Burchart ◽  
Bert van der Linden ◽  
Herman van Bekkum ◽  
Bastiaan van de Graaf
Keyword(s):  
Force Field ◽  
Molecular Mechanics ◽  
Organic Molecules ◽  
Monoclinic Space Group ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Mechanics Model ◽  
Organic Zeolite ◽  
Molecular Mechanics Model ◽  
Mm3 Force Field

The effect of the adsorption of p-xylene on the all-silica MFI-structure is simulated with our molecular mechanics model. From experimental measurements it is known that the symmetry of the framework changes from monoclinic (space group P21/n.1.1.) towards orthorhombic (space group P212121) upon adsorption of p-xylene up to eight molecules per unit cell. The experimentally observed change in the geometry of the zeolite upon p-xylene adsorption is compared with that calculated by molecular mechanics. For the calculations our force field for all-silica zeolites is used in combination with the MM3 force field for organic molecules. Parameters for the organic-zeolite interactions are obtained by combination of the two force fields.

Molecular mechanics. The MM3 force field for alkenes

1990 ◽  
Vol 11 (7) ◽  
pp. 848-867 ◽  
Author(s):  
Norman L. Allinger ◽  
Fanbing Li ◽  
Liqun Yan
Keyword(s):  
Force Field ◽  
Molecular Mechanics ◽  
Mm3 Force Field

Molecular mechanics. The MM3 force field for hydrocarbons. 1

1989 ◽  
Vol 111 (23) ◽  
pp. 8551-8566 ◽  
Author(s):  
Norman L. Allinger ◽  
Young H. Yuh ◽  
Jenn Huei Lii
Keyword(s):  
Force Field ◽  
Molecular Mechanics ◽  
Mm3 Force Field
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