MINDO/3 semi empirical SCF MO method has been used to calculate the molecular force fields of a wide variety of small molecules. Calculated quadratic force constants as well as diagonal cubic and quartic stretching constants are in overall agreement with experiment
Background: Force fields are used in a wide variety of contexts for classical molecular simulation, ...
Many molecular simulation methods use force fields to help model and simulate molecules and their be...
Normal coordinate calculations of XH4 and XH3 molecules are reviewed and discussed. It is shown tha...
Various methods, employing molecular orbital calculations of varying approximations, for evaluation ...
Previous assessment of the validity of an approximate force field has been based upon the accuracy w...
Based on results of MP2/6-31G* ab initio calculations an MM2 molecular mechanical parameter set has ...
Two empirical methods for the évaluation of the molecular valence force fields for n = 2 Order cases...
CNDO/Force calculations have been performed on a series of molecules, H<SUB>2</SUB>CO, F<SUB>2</SUB>...
SCF and CAS SCF calculations have been carried out to determine the quadratic and some of the higher...
The present thesis deals with some studies in molecular dynamics using spectroscopic data. Two new a...
The mathematical difficulties which can arise in the force constant refinement procedure for calcula...
Parametrization of the bonded part of molecular mechanics (MM) force fields (FFs) is typically done ...
A method is discussed for imposing any desired constraint on the force field obtained in a force con...
The practical size and time scale for QM based MD (QM-MD or AIMD) is 200 atoms for 50 ps. But we wan...
It is suggested that force fields calculated for polyatomic molecules may be presented in dimensionl...
Background: Force fields are used in a wide variety of contexts for classical molecular simulation, ...
Many molecular simulation methods use force fields to help model and simulate molecules and their be...
Normal coordinate calculations of XH4 and XH3 molecules are reviewed and discussed. It is shown tha...
Various methods, employing molecular orbital calculations of varying approximations, for evaluation ...
Previous assessment of the validity of an approximate force field has been based upon the accuracy w...
Based on results of MP2/6-31G* ab initio calculations an MM2 molecular mechanical parameter set has ...
Two empirical methods for the évaluation of the molecular valence force fields for n = 2 Order cases...
CNDO/Force calculations have been performed on a series of molecules, H<SUB>2</SUB>CO, F<SUB>2</SUB>...
SCF and CAS SCF calculations have been carried out to determine the quadratic and some of the higher...
The present thesis deals with some studies in molecular dynamics using spectroscopic data. Two new a...
The mathematical difficulties which can arise in the force constant refinement procedure for calcula...
Parametrization of the bonded part of molecular mechanics (MM) force fields (FFs) is typically done ...
A method is discussed for imposing any desired constraint on the force field obtained in a force con...
The practical size and time scale for QM based MD (QM-MD or AIMD) is 200 atoms for 50 ps. But we wan...
It is suggested that force fields calculated for polyatomic molecules may be presented in dimensionl...
Background: Force fields are used in a wide variety of contexts for classical molecular simulation, ...
Many molecular simulation methods use force fields to help model and simulate molecules and their be...
Normal coordinate calculations of XH4 and XH3 molecules are reviewed and discussed. It is shown tha...
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