Journal of Computational Chemistry · 1996 · 365 citations · 49 references
Natural SciencesChemistryPhysicsComputational ChemistryMolecular PhysicsForce FieldsIntermolecular ForcesMolecular MechanicsMolecular ModelingMolecular SimulationMolecular VibrationAll-atom Force FieldsEmpirical Force FieldsForce Field DevelopmentForce Field ModelsMany-body Force FieldsMolecular Dynamics Force FieldsMolecular Force ConstantsVibrational Frequencies
A new force field has been developed for alkanes and cycloalkanes, excluding small rings, to improve the calculation of vibrational frequencies, rotational barriers, and numerous relatively small errors that were observed to result from the use of the MM3 force field. © 1996 by John Wiley & Sons, Inc.
49
Vibrational analysis of the n-paraffins—II
J.H. Schachtschneider, Robert G. Snyder · Spectrochimica Acta · 1963 · 1.1K citations
Robert D. Stolow · Journal of the American Chemical Society · 1966 · 710 citations