SEARCH Articles Figures Tables Ab Initio Calculation of Potential Energy Surfaces Adsorption calculated potential energy surface Adsorption isotherms specific surface area calculations from Adsorption isotherms surface area calculation Apparent Surface Free Energy Calculated for Glass Plates Covered with Pure PS Layers Approximated surface calculation Approximated surface calculation procedure Atom-surface scattering accurate calculations Atom-surface scattering calculations Body surface area calculation Body surface area dose calculation Bulk Surface-Temperature Calculations Calcite surface, calculated solution Calculated adsorbate-induced surface stress Calculated cross-sectional surface Calculated surface energies from pull-off data Calculated surface stiffness and tip penetration Calculated surface stiffness and tip penetration depths Calculated surface stress Calculated using coupled-cluster potential energy surface Calculating potential energy surfaces Calculation of Metal Surface Area, Dispersion, and Particle Diameter Calculation of Surface Energies Calculation of Surface Structure Calculation of Surface Tension and Contact Angle Calculation of permeability surface Calculations (contact energy surfaces Calculations complex surface structures Carbocations on surfaces calculated structure Chemical reaction rates, calculated energy surface Contact Angles and Calculation of Solid Surface Energies Curved interface, surface tension calculation DFT Calculations for Surfaces of Solids Early Examples of Surface Calculations for Closed-shell Systems Electric double-layer surface potential calculation Electron distributions surface states calculation Elementary surface reaction steps calculated activation energies Example calculations fold surface free energy Example calculations surface tensions Extended surfaces, heat transfer calculation example Free surface potential, calculation General Requirements upon the Methods for Calculating Potential Energy Surfaces Hartree-Fock calculations surfaces Intermolecular potential energy surfaces calculation Lattice calculations polymer surface properties Lattice calculations surface segregation Mass action equation surface complexation calculations Mass balance equation surface complexation calculations Method for calculating potential energy surfaces Mineral surface quantum-mechanical calculations Models for Calculation of Surface Area and Pore Sizes Molecular dynamics calculation surface Molecular surface, calculating Molecular-orbital calculations surface Morphological measurements surface area calculations Numerical solution surface complexation calculations Polystyrene -polyethylene calculated surface Potential energy surface RRKM calculations Potential energy surface trajectory calculations Potential energy surface vibrational frequencies calculation Potential energy surfaces Born-Oppenheimer calculations Potential energy surfaces and MO calculations Potential energy surfaces reaction paths, calculation Potential energy surfaces, calculation Hartree-Fock Potential energy surfaces, calculation Porter-Karplus Potential energy surfaces, calculation configuration interaction Potential energy surfaces, calculation empirical Potential energy surfaces, calculation generalized valence bond Potential energy surfaces, calculation perturbation methods Potential energy surfaces, calculation pseudopotential Potential energy surfaces, calculation separated pairs Potential surface calculations Potential-energy-surface calculations Quantum chemical calculations energy surfaces Residual function surface complexation calculations Samples Calculated Specific Surface Area Slab method, surface calculations Solid Surface Tension Calculations from Contact Angle Results Specific interfacial surface area calculation Specific surface area calculations Specific surface area summarized calculations Surface Areas and Pore Volume Calculations Surface area calculation Surface charge density calculations Surface concentration calculation Surface diameter, calculation, worked Surface diameter, calculation, worked example Surface energy calculation Surface enrichment, calculation Surface forces calculation Surface pressure molecular dynamics calculations Surface protonation model calculations Surface reaction kinetics activation energy calculation Surface tension calculation Surface tension calculation methods Surface waves calculation Theoretical Calculation of Surface Excess Quantities Titania surface calculations Trajectory calculations, reaction path potential energy surfaces Wall surface temperatures, calculation