Joseph McDouall
The University of Manchester
101 papers found
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On the choice of active space orbitals in MCSCF calculations
UploadElectronic structure and molecular dynamics of Na2Li
UploadAssessment of the Langevin dipoles solvation model for Hartree-Fock wavefunctions
UploadRelative Nucleophilicity: The Role of Solvation and Thermodynamics
UploadDynamic Electron Correlation: A Fragments-in-Molecules Approach
UploadPrediction of whole reaction paths for large molecular systems
UploadTheoretical model for electrophilic oxygen-atom insertion into hydrocarbons
UploadAn ab initio study of hydrogen abstraction from propane by the CN radical
UploadTransition state dynamics of reactive scattering
UploadTransition Structure for the Epoxidation of Alkenes with Peroxy Acids. A Theoretical Study
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