SEARCH Articles Figures Tables 1.4- Dithiin, structure, calculations 4.14. Calculated electronic structure A Priori Calculations of Crystal Structures AIMD simulation method electronic structure calculations Ab initio band structure calculations Ab initio calculations of electronic structure Ab initio calculations structure Acetyl cation calculated structure Antisymmetrized wave function, electronic structure calculations Atomic orbitals electronic structure calculations Atomic structure calculations Austin Model 1 structure calculation B3-LYP exchange-correlation functional calculating structural parameters B3LYP calculations structure B97, exchange-correlation functionals calculating structural parameters Band structure calculations Band structure calculations 3-phase Band structure calculations cerium Band structure calculations lanthanum Band structure calculations oxide materials Band structure calculations pseudopotentials Band structures calculation basis Basis Sets in the Electron-structure Calculations of Crystals Benzyl cation calculated structure Bonding band structure calculations Born-Oppenheimer approximation, electronic structure calculations CCSD calculations structure CPL Intensity Calculations, Selection Rules, Luminescence Selectivity, and Spectra-Structure Relationship Calculated band structures Calculated structural loss factor Calculated structure factors Calculated vs. Experimental Isotope Effects and Transition State Structure Calculation from structural group contributions Calculation from structural group contributions compound Calculation of Structure Descriptors Calculation of Surface Structure Calculation of molecular structures Calculation of structural Calculations complex surface structures Calculations, structural features Carbocations on surfaces calculated structure Carbon clusters electronic structure calculations Carbonic acid, protonated calculated structures Catalysts, electronic structure calculations Computational methods electronic structure calculations Configuration-interaction methods electronic structure calculations Conjugate addition structure calculations Cooperativity calculation from protein structure Cooperativity structure calculations Crystal structure calculation Crystal structure calculation cluster method Crystal structure prediction lattice energy calculation Crystal structures, polymers geometry calculations DFT calculations structure Database continued) structure calculation Density functional theory , hydrogen structure calculations Density functional theory electronic structure calculations Design Calculations for Containment Structures Design, calculation structural components Distance restraints average structure calculation Dunning’s cc-pVDZ, as a basis set calculating structural parameters Dyads, structural calculations Dynamic Calculations of Molten Salt Structures Electron-structure calculations Electronic Structure Calculations Algebraic Approach Electronic Structure Calculations Numerical Approach Electronic Structure Calculations Via Density Functional Theory Electronic Structure of Naked, Ligated and Supported Transition Metal Clusters from First Principles Density Functional Calculations Electronic band structure calculations Electronic structure calculations Electronic structure calculations - the algebraic approach Electronic structure calculations - the numerical approach Electronic structure calculations geometric optimization Electronic structure calculations thermodynamics Electronic structure calculations transition state theory Electronic structure calculations vertical ionization energy Electronic structure calculations water bonds Electronic structure calculations with Gaussian basis functions Electronic structure calculations, changes Electronic structure calculations, thiophene Electronic structure electron correlation calculations Electronic structure first-principle calculations Electronic structure geometric calculations Electronic structure minimum energy path calculations Electronic structure perturbation theory calculations Electronic structure wave-function calculations Energy Calculations and Crystal Structure Predictions Energy Calculations and Structure Predictions Enthalpy predictions electronic structure calculations Entropy electronic structure calculations, free energy Force Field Calculations Structural Organic Chemistry Force-field methods, calculation of molecular structure and energy Free energy predictions electronic structure calculations Gaussian basis sets electronic structure calculation. LCAO Gaussian functions, electronic structure calculation General Aspects of Quantum Chemistry and Electronic Structure Calculations Geometric calculations transition metal electronic structure Ground-state calculations isotopomer structures H. Stoll, Electronic structure calculations for molecules containing lanthanide atoms Halonium ions, structure calculations Hamiltonian operator electronic structure calculations Hartree-Fock band-structure calculations Hartree-Fock calculations and structure predictions High crystal structure calculation Hydrogen bonds electronic structure calculations Hyperfine structure calculations for geometry determination Hyperfine structure density functional calculations Imidazoles, calculations electronic structure Infrared spectroscopy electronic structure calculations Isotactic structures energy calculations Isotope effects electronic structure calculations Kinetic isotope effects electronic structure calculations LMTO band structure calculations Level structure calculations Lewis structure formal charge calculation Liquid-phase structure, calculations Macromolecular structures calculation and refinement Many-electron wave functions, electronic structure calculations Methods of electronic structure calculation Methylene electronic structure calculations Molecular calculated structural parameters Molecular mechanics calculations, structural Molecular mechanics calculations, structural effects Molecular orbital calculations electronic structures Molecular size calculation structures Molecular structure and energy calculation of, by force-field Molecular structure and energy, calculation of, by force-field methods Molecular structure calculation Molecular structure calculation versus experiment Molecular-orbital calculations structure Multiplet structures calculations Multiplet structures first principles calculations Network structure, calculation using Nuclear-electron attraction, electronic structure calculations Observed and calculated structure Observed and calculated structure factors Palladium, electronic structure calculation Pauli exclusion principle, electronic structure calculations Periodic calculations electronic structure Potential energy calculations, molecular structure determination Probability distribution function, structure calculations Protein structure, calculation Pyrrole electronic structure calculations Qualitative models, electronic structure calculations Quantitative structure-activity relationship calculation Quantum calculations, structure-activity Quantum chemical calculations structural effects Quantum mechanical calculations electronic structure Reaction mechanisms electronic structure calculations Relativity atomic structure calculation Restraints structure calculation Restraints, in structure calculations Results of band structure calculations STEADY-STATE CALCULATIONS FOR CONTROL STRUCTURE SELECTION Schrodinger equation electronic structure calculations Self band structure calculations Self-consistency Hartree-Fock electronic structure calculations Self-consistent field theory Hartree-Fock electronic structure calculations Semiempirical Band-Structure Calculations Semiempirical methods of electronic structure calculation Sequence-structure relation calculating possibilities Single-particle band-structure calculations Solid-state structure calculations Spin-polarized electronic structure calculation Stationary points, electronic structure calculations Structural Simulation using Pair Potentials Energy Calculation Structural calculations Structural characterization quantum mechanical calculations Structural considerations in the calculation of reaction rates Structural parameters, calculation from Structural parameters, calculation from branching theory Structural properties, calculating Structure Calculation Algorithms Structure Calculation Using Automated Techniques Structure calculation INDEX Structure calculations coupling Structure calculations model Structure calculations overview Structure calculations polyatomic molecules Structure calculations rotational spectroscopy Structure factor direct calculation Structure factor, calculation Structure property calculator Structure theoretical calculations Structure, electronic, atmospheric systems calculations Syndiotactic structures energy calculations Terpolymers, structural calculations Tetrads, structural calculations Theoretical calculations electronic structure Theory Periodic Electronic Structure Calculations Thermodynamics calculation from protein structure Tight-binding molecular dynamics structure calculations Transition State Structure Calculations Transition intensities electronic structure calculations Transition state structures theoretical calculations Transition structure evaluation calculations Triads, structural calculations X-Ray Crystal Structure with Calculated Structures XANES band-structure calculations