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Science
>
Chemistry
ITEMS
103
items are in this category. Listing
all
items:
^13C and ^15NChemical Shift Anisotropy of Ampicillin and PenicillinV Studied by 2D PASS and CP/MAS NMR
ActivityComposition Relationships in Multicomponent Amphiboles: An Application of Darken's Quadratic Formalism
Analytical Expressions for Isotropic Mixing in Three and FourSpin Topologies in 13C Systems
Analytical Solution for the Steadystate Diffusion Towards an Inlaid Disc Microelectrode in a Multilayered 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 Na23 and (CS)C133 spectra
Applications of HighResolution SelfOrganizing Maps to Retrosynthetic and QSAR Analysis
ASECA: A CellularAutomata Simulation Program for a Silicon Anisotropic SuperMicroEtching 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 NonLinear Regression Analysis Us
Bifurcation Analysis for the VolmerHeyrovsky 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 HydrogenBonded 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 Si1xGex by bevelling and oxidation: CABOOM
Combined effects of Tafel kinetics and Ohmic potential drop on the nonlinear responses of electrochemical systems to lowfrequency sinusoidal perturbation of electrode potential – New approach using the Lambert Wfunction
Computation of the Effective Volumes of Covalently Bonded Molecules
Coordinate Transformations of Cubic Force Constants and Transferability of Anharmonic Force Constants in Internal Coordinates
Cubic equationofstate correlation of the solubility of some antiinflammatory 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 BelousovZhabotinskii Reaction
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 HighPerformance Capillary Electrophoresis and IonExchange HighPerformance Liquid Chromatography
FranckCondon factors for polyatomic molecules
Gas Permeation Computations with
Mathematica
Graphic Method for the Determination of the Complex NMR Shift and Equilibrium Constant for a HeteroAssociation Accompanying a SelfAssociation
The Heat Capacities to Ternary Lanthanum Chlorides AnLaCl3+n from 200 to 770 K and the DCp Values for Their Formation from nACl + LaCl3
Hückel Calculations using
Mathematica
Improved Accuracy and Convergence of Electron Densities Derived from the HillerSucherFeinberg Identity
Improved Algorithms for Reaction Path Following: HigherOrder Implicit Algorithms
Influence of Calcium and Phosphorus, Lactose, and SalttoMoisture Ratio on Cheddar Cheese Quality: pH Buffering Properties of Cheese
KramersKronig Transforms vs. Coherence Function
Large Signal (Global) Analysis of NonLinear Response of Eletrocatalytic Reaction. I. Multiple Steady States
LiquidLiquid Equilibrium and Extraction Using
Mathematica
Mathematica
in the Classroom: Classroom Chemistry Simulations
Mathematica
Assisted Learning in Physical Chemistry
Mathematical Modelling of the Transient Behaviour of CSTRs with Reactive Particulates: Part 1The 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 ResonanceEnergy 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
A New Numerical Procedure to Determine the VLE Curve
Nonisothermal reactiondiffusion 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 Theoretical Number of Some InositolTetramers
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 MonopoleDipole Interaction Theory
PolydimethylsiloxaneUreaUrethane Copolymers with 1,4Benzenedimethanol as Chain Extender
Protein Structure Analysis and Prediction
Quantitative Expressions of Dynamic Kinetic Resolution of Chirally Labile Enantiomers: Stereoselective Hydrogenation of 2Substituted 3Oxo Carboxylic Esters Catalyzed by BINAPRuthenium(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 selfassembled 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
SpinAdapted States: A Basis for Quantum Dot Structure Calculation
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'Identifiabilité Structurelle de la Réaction de VolmerHeyrovsky
Symbolic Algebra in the Analysis of Dynamic ChemicalKinetic Systems
Symbolic NMR Product Operator Calculations
Symbolic preprocessing for simulation of PDE models of chemical processes
Time and LoadingDependence in the McKone Model for Dermal Uptake of Organic Chemicals from a Soil Matrix
Torsional Dependence of Molecular Electrical Properties and Longrange Interactions: CH3OH Rare Gas Systems
TwoDimensional Atomic and Molecular Orbital Displays Using
Mathematica
A TwoStep ComputerAssisted Method for Deriving SteadyState Rate Equations
An Ultrasonic Flexural PlateWave Sensor for Measurement of Diffusion in Gels
Uncovering Oscillations, Complexity, and Chaos in Chemical Kinetics Using
Mathematica
Use of Binding Site NeighborEffect Parameters to Evaluate the Interactions between Adjacent Ligands on a Linear Lattice
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 MaterialPart II
The [FHCL] Molecular Anion: Structural Aspects, Global Surface, and Vibrational Eigenspectrum
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