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	Science > Chemistry
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	112 items are in this category. Listing all items:

	^13C and ^15N-Chemical Shift Anisotropy of Ampicillin and Penicillin-V Studied by 2D- PASS and CP/MAS NMR Activity-Composition Relationships in Multicomponent Amphiboles: An Application of Darken's Quadratic Formalism Analytical Expressions for Isotropic Mixing in Three- and Four-Spin Topologies in 13C Systems Analytical Solution for the Steady-state Diffusion Towards an Inlaid Disc Microelectrode in a Multi-layered Medium Anharmonic Force Field of CO2 Apparatus for rapid adjustment of the degree of alignment of NMR samples in aqueous media: Verification with residual quadrupolar splittings in Na-23 and (CS)-C-133 spectra Applications of High-Resolution Self-Organizing Maps to Retrosynthetic and QSAR Analysis ASECA: A Cellular-Automata Simulation Program for a Silicon Anisotropic Super-Micro-Etching Process in Aqueous KOH Atomic Radii Scales and Electron Properties Deduced from the Charge Density Automation of a Procedure to Find the Polynomial Which Best Fits (kappa, c1, c2, T) Data of Electrolyte Solutions by Non-Linear Regression Analysis Us Bifurcation Analysis for the Volmer-Heyrovsky Mechanism Binary Distillation Column Design Using Mathematica BioEqCalc Bits and Pieces, 48 Bits and Pieces, 55 Bravais Lattices, Surface Nets, and Buckminsterfullerenes Calculating the Thermodynamics of Weakly Hydrogen-Bonded Complexes from Heteronuclear NMR Data The Catalytic Oxidation of Volatile Organics Cellular Automata Explorations: Chemotaxis Characterization and modeling of antireflective coatings of SiO2, Si3N4, and SiOxNy deposited by electron cyclotron resonance enhanced plasma chemical vapor deposition Chemical process synthesis: object modelling and automatic model generation Chemical Solubilities Revised with Computer Support Colour coding Ge concentrations in Si1-xGex by bevelling and oxidation: CABOOM Combined effects of Tafel kinetics and Ohmic potential drop on the nonlinear responses of electrochemical systems to low-frequency sinusoidal perturbation of electrode potential � New approach using the Lambert W-function Computation of the Effective Volumes of Covalently Bonded Molecules Coordinate Transformations of Cubic Force Constants and Transferability of Anharmonic Force Constants in Internal Coordinates Correlation factors for impurity diffusion on the sublattice of dodecahedral sites in garnet Cubic equation-of-state correlation of the solubility of some anti-inflammatory drugs in supercritical carbon dioxide Deep Nuclear Resonant Tunneling Thermal Rate Constant Calculations Developments in Multicenter Molecular Integrals over STOs Using Expansions in Spherical Harmonics Dynamic Light Scattering by Polyelectrolyte Solutions Dynamics of Wormlike Coils: Amplitudes of Normal Bending Modes Effective solution of linear Diophantine equation systems with an application in chemistry The Electrostatic Interaction of Rigid, Globular Proteins with Arbitrary charge Distributions Employing Complex Kinetic Diagrams to Understand the Belousov-Zhabotinskii Reaction Energy to Liquify Co2 and separate it from H2O and energy to liquify CO and separate it from O2 An Exactly Solvable Ogston Model of Gel Electrophoresis. II. Sieving Through Periodic Gels First Principles Computation of Thermochemical Properties Beyond the Harmonic Approximation. II. Application to the Amino Radical NH2 Following Gradient Extremal Paths Fractals for Multicyclic Synthesis Conditions of Biopolymers: Examples of Oligonucleotide Synthesis Measured by High-Performance Capillary Electrophoresis and Ion-Exchange High-Performance Liquid Chromatography Franck-Condon factors for polyatomic molecules Gas Permeation Computations with Mathematica Graphic Method for the Determination of the Complex NMR Shift and Equilibrium Constant for a Hetero-Association Accompanying a Self-Association The Heat Capacities to Ternary Lanthanum Chlorides AnLaCl3+n from 200 to 770 K and the DCp Values for Their Formation from nACl + LaCl3 H�ckel Calculations using Mathematica Improved Accuracy and Convergence of Electron Densities Derived from the Hiller-Sucher-Feinberg Identity Improved Algorithms for Reaction Path Following: Higher-Order Implicit Algorithms Improved DNA equilibrium binding affinity determinations of platinum(II) complexes using synchrotron radiation circular dichroism Influence of Calcium and Phosphorus, Lactose, and Salt-to-Moisture Ratio on Cheddar Cheese Quality: pH Buffering Properties of Cheese Kramers-Kronig Transforms vs. Coherence Function Large Signal (Global) Analysis of Non-Linear Response of Eletrocatalytic Reaction. I. Multiple Steady States Liquid-Liquid Equilibrium and Extraction Using Mathematica Mathematica in the Classroom: Classroom Chemistry Simulations Mathematica-Assisted Learning in Physical Chemistry Mathematical modeling of a three-compartment electro-reactor process with ion-exchange membranes for recycling and resource recovery of desulfurization residuals Mathematical Modelling of the Transient Behaviour of CSTRs with Reactive Particulates: Part 1--The Population Balance Framework Mathematical Treatment of Kinetic Resolution of Chirally Labile Substrates MathSource Reviews: Explosive Molecular Graphics Modeling the transport of multiple corrosive chemicals in concrete structures: Synergetic effect study Modelling Particulate Processes: Full Solutions and Short Cuts Models of the Actin Monomer and Filament from Fluorescence Resonance-Energy Transfer Modular Chemical Geometry and Symbolic Calculation Molecular Evolution Molecular Vibrations and Group Theory Musical and Graphic Representations of the Fibonacci String and Proteins using Mathematica New approach for solving a class of singular boundary value problem arising in various physical models A New Numerical Procedure to Determine the VLE Curve Non-isothermal reaction-diffusion systems with thermodynamically coupled heat and mass transfer Numerical simulation of vertical temperature distribution in heterogeneous multilayer structure with Mathematica On Librational Broadening of Vibrational Transitions in Liquids: A Simple Model On the numerical solution of the general kinetic �K-angle� reaction system On the Theoretical Number of Some Inositol-Tetramers Partition Function and the Level Density of the Hindered Rotor Partitioned Transport in Laminates: Analytic Solution via Symbolic Computation Polarizabilities of Fullerenes C20 Through C240 from Atom Monopole-Dipole Interaction Theory Polydimethylsiloxane-Urea-Urethane Copolymers with 1,4-Benzenedimethanol as Chain Extender Protein Structure Analysis and Prediction Quantitative Expressions of Dynamic Kinetic Resolution of Chirally Labile Enantiomers: Stereoselective Hydrogenation of 2-Substituted 3-Oxo Carboxylic Esters Catalyzed by BINAP-Ruthenium(II) Complexes Rate Constants and Thermodynamic Parameters of Rotation of Axial Ligands in a Bisligated Ferric Tetramesitylporphyrinate Complex Measured from the Temperature Dependence of ^1H Transverse Relaxation Rates ReactionKinetics�A Mathematica package with applications Rearrangements of Model (H2O)8 and (H2O)20 Clusters Rigorous Distillation Dynamics Simulations Using a Computer Algebra System Simple Analytical Representation of Atomic Electron Charge Densities, Electrostatic Potentials, and Local Exchange Potentials Simplifying SAW calculations Simulation and interpretation of 2D diffraction patterns from self-assembled nanostructured films at arbitrary angles of incidence: From grazing incidence (above the critical angle) to transmission perpendicular to the substrate Solving Buffering Problems with Mathematica Software Some Comments on the Electrostatic Potential of a Molecule Some Methods for Counting the Spanning Trees in Labeled Molecular Graphs, Examined in Relation to Certain Fullerenes Spin-Adapted States: A Basis for Quantum Dot Structure Calculation SpinDynamica: Symbolic and numerical magnetic resonance in a Mathematica environment. Structural analysis of combustion mechanisms Structure, Dynamics, and Thermodynamics of Clusters: Tales from Topographic Potential Surfaces Structures and Rearrangements of Model Silicon Clusters Supercritical Adsorption in Small Pores Sur L'Identifiabilit� Structurelle de la R�action de Volmer-Heyrovsky Symbolic Algebra in the Analysis of Dynamic Chemical-Kinetic Systems Symbolic NMR Product Operator Calculations Symbolic preprocessing for simulation of PDE models of chemical processes Time- and Loading-Dependence in the McKone Model for Dermal Uptake of Organic Chemicals from a Soil Matrix Torsional Dependence of Molecular Electrical Properties and Long-range Interactions: CH3OH- Rare Gas Systems Two-Dimensional Atomic and Molecular Orbital Displays Using Mathematica A Two-Step Computer-Assisted Method for Deriving Steady-State Rate Equations An Ultrasonic Flexural Plate-Wave Sensor for Measurement of Diffusion in Gels Uncovering Oscillations, Complexity, and Chaos in Chemical Kinetics Using Mathematica Use of Binding Site Neighbor-Effect Parameters to Evaluate the Interactions between Adjacent Ligands on a Linear Lattice Using Computational Visualizations of the Charge Density To Guide First-Year Chemistry Students through the Chemical Bond Using Computer Algebra Methods to Determine the Chemical Dimension of Finitely Ramified Sierpinski Carpets Using Extended Hückel Theory as a Platform To Introduce Jahn− Teller Distortion: The Spontaneous Distortion of 1,3,5,7- Cyclooctatetraene from a Perfect Octagon Using Symbolic Computing in Building Probabilistic Models for Atoms Visualization of Wave Functions Using Mathematica Visualizing the Physics of Material--Part II The [FHCL]- Molecular Anion: Structural Aspects, Global Surface, and Vibrational Eigenspectrum
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