Triplet ground state of 2,5-dimethylene five-member heterocycles
Article Abstract:
The calculation that 2,5-dimethyleneborole dianion should exist in a triplet ground state was done on the basis of the analysis of charge redistribution upon switching the state multiplicity of pi-CASSCF optimized geometries. Additionally, the 2,5-dimethyleneborole dianion and the analogous 2,5-dimethylenealanacyclopentadiene dianion, 2,5-dimethyleneberyllacyclopentadiene trianion, and 2,5-dimethylenemagnesacylcopentadiene trianion have triple ground states at the MCQPDT2 level in the CASSCF geometry.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
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A new exact method for solving the two-dimensional Ising model
Article Abstract:
The exact thermodynamic characteristics for a two-dimensional Ising model have been derived using a definite number of n rows. The solution for a matrix when n is less than or equal to 7 and n is less than or equal to 10 have been derived in the presence and in the absence of a magnetic field, respectively. The proposed solution increases in accuracy as the value of n becomes larger. It becomes very accurate when n is greater than or equal to 8 and becomes exact as n approaches infinity.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
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A minimalist model for exploring conformational effects on the electrospray charge state distribution of proteins
Article Abstract:
A minimalist MD model which was employed for simulating the formation of multiply protonated gas-phase proteins from highly charged solvent droplets provides insight into the mechanism underlying the relationship between solution-phase conformation and electrospray ionization charge state distribution.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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