SEARCH Articles Figures Tables Ab Initio Calculations on Molecules containing Five or Six Atoms Ab initio and DFT Calculations on Diatomic Molecules Ab initio calculations, for molecules Approaches to the Problem of Solvation Calculations in Polar and Charged Molecules Basis Sets for Relativistic Calculations of Molecules Calculating a Molecules Degree of Unsaturation Calculating absorption maxima aromatic molecules Calculation for small molecules Calculation of NMR Tensors Application to Small-Molecule Pharmaceutical Solids Calculations counting molecules Calculations on Diatomic Molecules Closed-shell molecule, self-consistent field configuration, calculation Diatomic molecules coupling calculations Dirac-Hartree-Fock calculations large molecules Electronic Calculations on Large Molecules Electronic calculations for molecules Free Energy Perturbation Calculations for Small Molecules Geometries of simple polyatomic molecules from KRHF calculations Gonzdlez-Ferez and W. Schweizer Propagator calculations for large molecules Determination of transition Ground-state calculations hydrogen molecules H. Stoll, Electronic structure calculations for molecules containing lanthanide atoms HMO Calculations on Some Simple Molecules Hartree-Fock calculations, molecules Heteronuclear diatomic molecule molecular orbital calculations Homonuclear diatomic molecules molecular orbital calculations Hydrogen molecule minimum basis set calculation Hydrogen molecule simple calculations Hydrogen molecule, calculations Hydrogen-bonded molecules calculation protocol Molecular orbital calculations ethylene molecules Molecule calculating number Molecule mass, calculation Molecules finite-difference calculations Molecules fraction that ionize, calculation Molecules, small electron-correlated calculations Non-Born-Oppenheimer calculations diatomic molecules Organic molecules electron-correlated calculations PRESENT STATUS OF NMR CALCULATIONS ON MOLECULES Polyatomic Molecules Method of Calculation Properties of Molecules by Direct Calculation Quantum Mechanical Calculations on Small Molecules Relativistic Ab-Initio Model Potential Calculations for Molecules and Embedded Clusters Rovibrational spectra - an example of accurate calculations atom - diatomic molecule Self-consistent field calculations molecules Semi-empirical Calculations on Molecules Semiempirical Calculations on Larger Molecules Small molecules, calculations Structure calculations polyatomic molecules The LiH molecule approximate molecular orbital calculations