SEARCH Articles Figures Tables A Novel Strategy for Computer-Aided Structure Elucidation Atomic Structure Computations CASE (computer-automated structure Color computer-generated structures Computational Approaches for Structure Formation in Multicomponent Polymer Melts Computational Fluid Dynamics Modeling Structured Segregated Approach (Euler-Lagrange) Computational Modeling of Silicate Glasses A Quantitative Structure-Property Relationship Perspective Computational Tools for Structure, Spectroscopy and Thermochemistry Computational metabolically structured model Computational methods electronic structure calculations Computational methods structural kinetic modeling Computational methods, liquid structure Computational modeling structure prediction Computational modeling tertiary protein structure Computational protein design target structures Computational structure-based screening Computational structured segregated approach Computational structures Computational studies structure Computational studies structure prediction Computed-Assisted Structure Elucidation Computed-Assisted Structure Elucidation CASE) Computer Automated Structure Evaluation Computer Automated Structure Evaluation CASE) Computer Simulation of Molecular Structures Computer Simulations of Structural Ionic Effects Computer modelling, carbon structures Computer optimized model structure Computer programs, protein structure analysis Computer representation of structures Computer simulation structures , experiments Computer software crystal structure determination Computer software structural designs Computer — Personal Structures Databases Computer — Personal Structures Graphics Software Computer-Assisted Structure Elucidation Computer-Assisted Structure Elucidation CASE) Computer-aided structure elucidation Computer-aided structure elucidation methods Computer-aided structure transformation Computer-assisted molecular structure Computer-assisted structure determination Computer-assisted structure elucidation CASE) programs Computer-automated structure Computer-automated structure evaluation activity Computer-automated structure evaluation program Computer-encodable structure Computer-encodable structure classes Computer-encodable structure representation Computer-generated three-dimensional structure Computing Band Structures Crystal structure computational model Crystal structure prediction by computer Digital computer data structures ECD Spectra Computed with Vibrational Fine Structure Electronic structure computation Electronic structure computations anharmonic force field Electronic structure computations anharmonic frequencies Electronic structure computations complete active-space Electronic structure computations contributions Electronic structure computations density functional tight-binding Electronic structure computations dipole moment Electronic structure computations extrapolation Electronic structure computations gradients Electronic structure computations harmonic frequencies Electronic structure computations hybrid models Electronic structure computations hyperfine coupling constants Electronic structure computations methods Electronic structure computations parameters Electronic structure computations relativistic effects Electronic structure computations rotational parameters Electronic structure computations transitions Electronic structure computations vibrational corrections Electronic structure computations vibrational frequencies Electronic structure computations wavefunction-based methods Energy level structure computational methodology Fuzzy Logic in Computer-Aided Structure Elucidation Given structure, computer-aided molecular Given structure, computer-aided molecular design Grain-boundary structure computed atomic models Hyperfine structures computational schemes Inherent structures computer simulation Liquid structure computer simulation MOLECULAR STRUCTURES BY COMPUTATIONAL METHODS Models—Experiment—Computation A History of Ideas in Structural Chemistry Molecular Electronic Structure Computations Molecular Structure and Computer-Oriented Representation More Advanced Treatments of Molecular Electronic Structure. Computational Chemistry Multiple Computer Automated Structure Multiple Computer Automated Structure Evaluation Multiplet structures computational method NMR chemical shift computation structural applications Overview of Computational Chemistry the electronic structure theory Protein sequence-structure FEATURE computer program Quantitative structure-activity relationships molecular/quantum mechanics computer Ring structure formation, computer Secondary structure computational Structural Aspects from Diffraction Measurements and Computer Simulations Structural problems computational approaches Structural relaxations computational model Structurally Recursive Method computations Structure Coulomb integral computation Structure Determination by Computer-based Spectrum Interpretation Structure Euler angle computation Structure computational aspects Structure computational determination Structure computer graphics Structure computer simulations Structure computer-assisted Structure determination computer-based spectrum interpretation Structure factor computing from model Structure generation computational requirements Structure prediction techniques computational models Structure, Properties and Computer Identification of Eukaryotic Genes Structure-based computational models of ligand-protein binding dynamics and molecular docking Structure-effect relationships, computer generation Structures Accessed by Computer Structures Management Personal Computer Term structure computation Tertiary protein structure computational models The Protein Data Bank, Three-Dimensional Structures, and Computation The construction of crystal structures by computer Transition structure computational approaches Transition structure computational characterization Using Standard Molecular Orbital Software to Compute Single Valence Bond Structures or Determinants