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MARTINDALE'S
CALCULATORS ON-LINE CENTER CHEMISTRY P-Q |
Pericyclic Chemistry Chapters include:
ORGANIC PERICYCLIC REACTIONS (CHIME, JAVA APPLETS) - H.S. Rzepa, Computational, Theoretical & Structural Chemistry Section, Department of Chemistry, Imperial College, U.K. VERY VERY EXTENSIVE. Multimedia Organic Pericyclic Reactions Lecture (Text, Images, Animations & Applets). Organic Pericyclic Reactions include:
Principal Categories of Organic Pericyclic Reactions; Examples Of Electrocyclic Reactions; Examples Of Sigmatropic Reactions; etc..." Petroleum Hydrocarbons
MODELING SUBSURFACE TRANSPORT OF PETROLEUM HYDROCARBONS: SIMULATIONS & CALCULATORS - J. Weaver, Ecosystems Research Division (ERD), National Exposure Research Laboratory (NERL), Office of Research and Development, EPA, Athens, Georgia Multimedia Petroleum Hydrocarbons Course (Text, Images & Simulations). VERY VERY VERY...EXTENSIVE. Petroleum Hydrocarbons Calculators
Moisture Content Calculator Diffusion Coefficient Estimation Calculator Retardation Factor Calculator (Solids Density, Porosity, Bulk Density etc.) Seepage Velocity Calculation and Advective Travel Time Effective Solubility Calculator Vertical Gradients with Well Screen Effects |
LOGD CALCULATOR FOR SPECIFIC pH - M. Earll, U.K. VERY EXTENSIVE. LogD Calculator for Specific pH input values include:
LogD Calculator for All pH Values input values include:
Percentage Ionisation from pKa Value Percentage Ionisation from pKa Value input values include:
pH CALCULATORS, APPLETS, ANIMATIONS & SIMULATIONS
pH Calculator "...will calculate the pH of a solution of known concentration... pH Calculator input values include:
and Select one of Three Methods
Weight Method (Weight of acid or base; Total Volume of solution); or Volume Method (Concentration of Acid or Base being added; Volume of acid or base; Total Volume of Solution (including acid/base)..." pH CALCULATOR - B. Wayne Bequette, Department of Chemical Engineering, School of Engineering, Rensselaer Polytechnic Insititute pH Calculator input values include:
pH PLAYGROUND: UNDERSTANDING pH (JAVA APPLET) - A.W. Grogono, Department of Anesthesiology, School of Medicine, Tulane University VERY EXTENSIVE. "...pH is the negative logarithm of the [H+] measured in moles per liter. A pH of 7.4 is equivalent to 40 nanoMols/liter [H+] (hydrogen ion concentration)..." For more information see Acid-Base Balance or Alan W. Grogono's Home Page pH CONTROL CALCULATORS, APPLETS, ANIMATIONS & SIMULATIONS
"...pH control is a common issue in many industrial processes. The basic idea to control the pH variations in some liquid flow, usually making the pH as close to 7 as possible..." pH Control Calculators include:
pH Control Valve Errors Calculator; pH Control 3 Tank Calculator |
Examples from over "36" Physical Chemistry II Lectures include:
Q Corrected for Molecular Indistinguishability; Boltzmann, Fermi-Dirac, and Bose-Einstein Statistics; Internal Degrees of Freedom for Atoms and Diatomic Molecules; Virial Equation of State; Heat Capacity in Metals: Fermi Energy; etc..." DENSITY FUNCTIONAL THEORY - K. Burke, Heretical Physical and Computational Chemistry, Department of Chemistry, University of Californai, Irvine (UCI) Multimedia Density Functional Theory Textbook (Text & Images). Graduate Course. Density Functional Theory Chapters include:
The Local Density Approximation; Spin Density Functional Theory; Exchange-correlation Hholes and the Reliability of LDA; Generalized Gradient Approximations; Adiabatic Connection Formula, Static Correlation, and Hybrids; etc..." PHYSICAL CHEMISTRY CALCULATORS, APPLETS & SPREADSHEETS (XLS)
Analytical Chemistry Calculators include:
Alpha plot (alpha fraction vs. pH) for a diprotic weak acid Calculator; Log concentration plot for triprotic, diprotic, or monoprotic weak acids Calculator; Titration plot of a strong acid with a strong base Calculator; Solubility calculation correcting for activity effects Calculator; Simulation of up to 10 peaks in a chromatogram; etc..."
Plot of the Maxwell distribution for the speed of a gas at four temperatures Calculator; Harmonic oscillator potential well with energy levels Calculator; Comparison of Gaussian and Lorentzian distributions Calculator; Calculator for solving quadratic and cubic equations Calculator; Displays an exponential decay and calculates the relative area under the curve between two x positions Calculator; etc..." INTERACTIVE SPREADSHEET DEMONSTRATIONS FOR INTRODUCTORY INORGANIC CHEMISTRY, ANALYTICAL CHEMISTRY AND PHYSICAL CHEMISTRY (SPREADSHEETS OPEN ONLINE WITH EXCEL, iWORK-NUMBERS, IBM LOTUS SYMPHONY, NEOOFFICE, OPENOFFICE CALC, ETC.) - W.F. Coleman, Department of Chemistry, Wellesley College VERY EXTENSIVE. Analytical Chemistry, Inorganic Chemistry & Physical Chemistry Calculators include:
A set of interactive demos including blackbody radiation, the photoelectric effect, the emission spectrum of the hydrogen atom Calculator; Titration curves for the titration of monoprotic acids (weak or strong) Calculator; Anharmonicity and the Morse potential Calculator; etc..." STATISTICAL MECHANICAL SIMULATOR (JAVA APPLET) - The Chemistry Collective & the Department of Chemistry, Carneigie Mellon University VERY VERY EXTENSIVE. Statistical Mechanical Simulator Applet "...allows students to create a multi-level quantum mechanical system and explore the partition function and thermodynamic properties..." For more information see Applets; The Chemistry Collective or the Department of Chemistry |
EQULIBRIUM CONSTANTS FROM MOLECULAR STRUCTURE (JAVA APPLET) - T.W. Shattuck, Department of Chemistry, Colby College, Waterville, Maine VERY EXTENSIVE. Equilibrium Constants from Molecular Structure Calculator "...uses statistical mechanics to calculate the equilibrium constant for a simple bimolecular chemical reaction involving diatomic molecules and atoms..." Equilibrium Constants from Molecular Structure Calculator input values include:
PHYSICAL CHEMISTRY CALCULATORS, APPLETS, ANIMATIONS & SIMULATIONS
PHYSICAL CHEMISTRY (JAVA APPLETS) - Peter Atkins, The Elements of Physical Chemistry With Applications in Biology, 3e; Content & Graphics, W.H. Freeman and Company VERY VERY VERY...EXTENSIVE. For more information see The Elements of Physical Chemistry With Applications in Biology, 3e; Chemistry or W.H. Freeman and Company
Van der Waals Isotherms Calculator: "...van der Waals equation of state isotherms are calculated..." Work of Reversible, Isothermal Expansion of a Perfect Gas Calculator Work of Reversible, Isothermal Expansion of a Perfect Gas Calculator input values include:
Entropy from the Heat Capacity Calculator Entropy from the Heat Capacity Calculator: "...The change in molar entropy of a sample with temperature may be determined from the temperature dependence of the molar heat capacity..." Gibbs Energy of Mixing Calculator Gibbs Energy of Mixing Calculator input values include: "...variation of the Gibbs energy of mixing with composition for two perfect gases at constant temperature and pressure..." Entropy of Mixing Calculator Entropy of Mixing Calculator "...Variation of the Entropy of mixing with composition for two perfect gases at constant temperature and pressure..." Fraction of F6P (fructose-6-phosphate) Calculator Fraction of Fructose-6-phosphate) Calculator input values include:
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MASSSPECTATOR ONLINE CALCULATOR: ADVANCED SYNTHETIC POLYMER MASS SPECTRAL DATA ANALYSIS - a collaborative project between the Polymers Division, Materials Science and Engineering Laboratory, and the Mathematical and Computational Sciences Division, Information Technology Laboratory, National Institute of Standards and Technology (NIST) VERY VERY VERY...EXTENSIVE. MassSpectator Calculator
SYNTHETIC POLYMER MALDI (MATRIX ASSISTED LASER DESORPTION IONIZATION) DATABASE - Polymers Division, Materials Science and Engineering Laboratory, National Institute of Standards and Technology (NIST) VERY VERY VERY...EXTENSIVE. Multimedia Polymer Database (Text & Images). Synthetic Polymer Maldi Database
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Polymer Chemistry Chapters & Subchapters include:
Copolymerization: Build an Alternating Copolymer Applet Polydispersity: Calculating the Flory Distribution Applet Polydispersity: Calculating the Schulz Distribution Applet Networks: Calculating Crosslink Density from Modulus Applet Networks: Calculating Crosslink Density from Solvent Uptake Applet Mechanical Properties: Calculating Strain with the Four-Element Model Applet Mechanical Properties: Calculating Toughness Applet Polymer Chemistry Chapters & Subchapters include:
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COPOLYMER EQUATION (JAVA APPLET) - John A. Nairn, Department of Wood Science and Engineering, College of Forestry, Oregon State University VERY EXTENSIVE. Copolymer Equation Calculator
ENGINEERING CALCULATORS - GE Plastics, General Electric Company VERY VERY VERY...EXTENSIVE. GE Plastics DESIGN TOOLS
GE Plastics Design Calculators include:
Flow Calculator; Snap Fit Wizard; Fatigue Wizard; Cost Estimator Calculator; GE Therm Calculator; GE Therm Mini Calculator and Quick Calculators
Thread Failure Calculator; Weight Calculator; Cross Flow Modulus Calculator; Tooling Volume Calculator; Boss Calculator; Thermal Stress/ Expansion Calculator. POLYMER APPLETS - GuanHua Chen, Department of Chemistry, University of Hong Kong, & Pirika.com VERY VERY EXTENSIVE. For more information see the Virtual Material and Process Simulation Center or Pirika - Java Chemistry
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THE BOHR ATOM: ENERGY LEVELS OF THE HYDROGEN ATOM (JAVA APPLET) - G. Anderson, Department of Physics & Astronomy, Northwestern University For more information see The Virtual Physics Laboratory; Undergraduate Physics or the Department of Physics & Astronomy HYDROGEN ATOM ORBITAL VIEWER (JAVA APPLET) - P. Falstad VERY EXTENSIVE. Hydrogen Atom Orbital Calculator "...displays the wave functions (orbitals) of the hydrogen atom (actually the hydrogenic atom) in 3-D..." Hydrogen Atom Orbital Calculator input values include:
Show No Slicing, X Slicing, Y Slicing or Z Slicing; etc..." HYDROGEN ATOM PROBABILITY DENSITY APPLET - C. Fisher, Department of Physics, Davidson College Hydrogen Atom Probability Density Calculator "...solves the Quantum Mechanical Hydrogenic Wave Function and then paints a picture showing the amplitude of Psi in the x-z plane a certain number of Bohr radii from the nucleus..." For more information see Cabell Fisher's Home Page or Department of Physics SCHRÖDINGER CALCULATORS, APPLETS, ANIMATIONS & SIMULATIONS
1-DIMENSIONAL PARTICLE STATES APPLET - P. Falstad VERY VERY EXTENSIVE. 1-Dimensional Particle States Calculator (Schrödinger Calculator) is "...a quantum mechanics simulation that shows the behavior of a single particle in bound states in one dimension. It solves the Schrödinger equation and allows you to visualize the solutions..." For more information see Math, Physics & Engineering Applets or Paul Falstad's Home Page CLASSICAL WAVEPACKET SOLUTION TO SCHRÖDINGER'S EQUATION - C.W.P. Palmer & J. Paulin, Department of Physics, University of Oxford VERY EXTENSIVE. For more information see How does Quantum Mechanics turn into Classical or the Department of Physics TIME DEPENDENT SCHRÖDINGER EQUATION (JAVA APPLET) - C. Cecka, Institute for Computational and Mathematical Engineering (iCME), Stanford University For more information see Cris Cecka's Home Page or the Institute for Computational and Mathematical Engineering (iCME) VISUAL SCHRÖDINGER: A VISUALIZER-SOLVER APPLET FOR THE ONE-DIMENSIONAL SCHRÖDINGER EQUATION (JAVA APPLET) - K. Schmidt, Department of Physics and Astronomy, Arizona State University & M.A. Lee, Department of Physics, Kent State University VERY VERY EXTENSIVE. Visual Schrödinger Calculator: "...numerically solves the one-dimensional Schrödinger equation for a variety of standard Hamiltonians and permits users to define their own potential functions and rapidly display the results..." Some prepared examples of the Schrödinger Calculator include the:
H Atom 1s State and H Atom 2p State; Cl 2 Morse Potential; Malfliet-Tjon Deuteron; 30th Excited of 0.5*x**4; The Double Harmonic Oscillator; Square Well; Two Narrow Pulses; "Atom" for Solid Slab and Solid Slab; Infinite Well Super Symmetric Partner..." |
Spin-Boson Hamiltonian Calculator "...features a quantized harmonic oscillator coupled to a two-level system. The parameters in (1) are referred to, in the text Fields below, as the "spin frequency", "oscillator frequency" and "coupling"..." For more information see Julio Gea-Banacloche's Home-Made Page NUMERICAL HAMILTONIAN PROBLEMS (JAVA APPLET) - S.A. Sarra, Department of Mathematics, Marshall University VERY VERY EXTENSIVE. Numerical Hamiltonian Problems Calculator "...demonstrates the integration of six model Hamiltonian systems by a variety of sympletic and non-sympletic methods..." For more information see Scott A. Sarra's Home Page or the Department of Mathematics HEISENBERG CALCULATORS, APPLETS, ANIMATIONS & SIMULATIONS
HEISENBERG'S UNCERTAINTY PRINCIPLE (JAVA APPLET) - W.S. Warren, Department of Chemistry, Princeton University Heisenber's Uncertainty Principle Calculator
FERMI CALCULATORS & APPLETS
FERMI SURFACE DATABASE (JPEG, VRML1 & VRML2) - S. Hershfield, C.J. Stanton, Tat-Sang (Alex) Choy, J. Naset & J. Chen, Department of Physics, College of Liberal Arts and Sciences, University of Florida Multimedia Fermi Surface Database (Text & Images). For more information see Selman Hershfield's Home Page; Christopher J. Stanton's Home Page or the Department of Physics
ATOMIC QUANTUM MECHANIC CALCULATORS & APPLETS
Atomic Quantum Mechanics Calculator:
COHERENT STATES OF QUANTUM HARMONIC OSCILLATOR - GLAUBER STATES
Coherent States of Quantum Harmonic Oscillator Calculator: "...these states of harmonic oscillator, so called coherent states, are known as Glauber states, and they are known as single harmonic oscillator prototypes of the coherent states of oscillating electromagnetic field, which are the model of ideal continuous wave laser field, or an electromagnetic field of unmodulated radio wave..." For more information see Atomic Physics Courses & Demonstrations; Ladislav Kocbach's Home Page or Atomic Physics |
PEANO CURVES CALCULATORS, APPLETS, ANIMATIONS & SIMULATIONS HILBERT, SIERPINSKI AND PEANO SPACE-FILLING CURVES APPLET - V.B. Balayoghan, Department of Computer Science, University of Texas, Austin, Texas VERY EXTENSIVE. Hilbert, Sierpinksi & Peano Space-Filling Curves Calculator
Peano_S; Peano_R; or Peano_M..." KRONIG-PENNEY MODEL CALCULATORS & APPLETS
KRONIG-PENNEY MODEL (JAVA APPLET) - William Benfold, University of Southampton, U.K. VERY EXTENSIVE. Kronig-Penny Model Calculator "...displays the energy-momentum diagrams produced by the Kronig-Penney model for periodic potential..." For more information see Applets or Benfold QUANTUM MONTY HALL CALCULATORS & APPLETS
Quantum Monty Hall Calculator "...simulates directly the stages of the Quantum Monty Hall Problem. It runs in a loop of three frames..." For more information see The Quantum Monty Hall Problem; Michael Key's Home Page; Quanten-Informatik in Braunschweig or the Institut für Mathematische Physik |
Metrology with Quantum Interference
RIPPLE TANK SIMULATION (JAVA APPLET) - P. Falstad VERY VERY EXTENSIVE. Ripple Tank Calculator "...demonstrates waves in two dimensions, including such wave phenomena as interference, diffraction (single slit, double slit, etc.), refraction, resonance, phased arrays, and the Doppler effect..." For more information see Math, Physics & Engineering Applets or Paul Falstad's Home Page TWO-PHOTON QUNATUM INTERFERENCE CALCULATOR (JAVA APPLET) - N.Ph. Georgiades, E.S. Polzik & H.J. Kimble, Quantum Optics Group, Norman Bridge Laboratory of Physics, California Institute of Technology, (CIT) VERY EXTENSIVE. Two-Photon Quantum Interference Calculator (Quantum Interference Calculator)" "...allows the user to change several parameters of the problem and calculate characteristics of the resulting Quantum Interference..." For more information see Quantum Interference and Frequency Metrology or the Quantum Optics Group QUANTUM BARRIER PENETRATION CALCULATORS, APPLETS, ANIMATIONS & SIMULATIONS
QUANTUM TUNNELING (SHOCKWAVE) - Vladimir Gavryushin, Functional combinations in solid states, Department of Semiconductor Physics, Vilnius University, Lithuania Quantum Tunneling Calculator "...allows the user to choose a potential energy barrier of a standard shape (square, triangular, or trapezoidal) or to create a potential barrier of arbitrary shape..." For more information see Quantum Mechanics |
QUANTUM MECHANICS IN CHEMISTRY (PDF) - Authors: Jack Simons and Jeff Nichols; Henry Eyring Center for Theoretical Chemistry, Department of Chemistry, University of Utah Multimedia Quantum Mechanics in Chemistry Textbook (Text & Images). VERY VERY VERY...EXTENSIVE. Quantum Mechanics in Chemistry
Chapter 2: Approximation methods can be used when exact solutions to the Schrödinger equation can not be found; Chapter 3: Application of the Schrödinger equation to the motions of electrons and nuclei in a molecule lead to the chemists' picture of electronic energy surfaces on which vibration and rotation occurs and among which transitions take place;
Subchapter 2: Rotation and Vibration of Diatomic Molecules; Section 3: Electronic Configurations, Term Symbols, and States; Section 4: Molecular Rotation and Vibration; etc. Quantum Mechanics in Chemistry Courses INTRODUCTION TO QUANTUM MECHANICS I - T. Van Voorhis, Department of Chemistry, & the MIT OpenCourseWare, MIT Multimedia Introduction to Quantum Mechanics I Course (Text & Images). VERY VERY VERY...EXTENSIVE. Introduction to Quantum Mechanics I
The Machinery of Quantum Mechanics; Exactly Solvable Problems; Matrix Mechanics; Time Dependence; Angular Momentum; Central Potentials; etc..." INTRODUCTION TO QUANTUM MECHANICS II (QUICKTIME & REAL PLAYER) - R.W. Field, Department of Chemistry, & the MIT OpenCourseWare, MIT Multimedia Introduction to Quantum Mechanics II Course (Text, Images, Videos/Movies & Audio/Sound). VERY VERY VERY...EXTENSIVE. Introduction to Quantum Mechanics II
Spectroscopic Pertubations, Predissociation, and Autoionization: Introduction to dynamical processes Video Lectures; Semiclassical Methods for Calculating Vibrational Overlap Integrals Video Lectures; etc..."
Time-Evolution Operator; Time-development of State Amplitudes/Resonant Driving of Two-Level System; Perturbation Theory; Fermi's Golden Rule; Irreversible Relaxation; etc..." Quantum Chemistry Lectures QUANTUM CHEMISTRY - C.D. Sherrill, Physical Chemistry Program, School of Chemistry, College of Sciences, University of Georgia Multimedia Quantum Chemistry Lectures (Text & Images). VERY VERY EXTENSIVE. Examples of Quantum Chemistry Lectures Subject Categories include:
Mathematical Background: Operators, Commutators in Quantum Mechanics; etc.; Schrödinger Equation; Postulates of Quantum Mechanics; Perturbation Theory; Molecular Quantum Mechanics; etc..." Quantum Chemistry Teaching Modules AN INTRODUCTION TO QUANTUM MECHANICS (CHIME & FLASH) - N. McDonald, M. Kitagawa-DeLeon, A. Timasheva, H. Hanlin, Z. Lilas, & S.J. Singer, Department of Chemistry, Ohio State University Multimedia Quantum Mechanics Teaching Modules (Text, Images, Animations & Simulations). VERY VERY EXTENSIVE. Examples of Quantum Mechanics Teaching Modules include:
Probability; Trajectories and Probability; Particles and Waves; Stationary States; Nodes and DeBroglie's Principle; Nodes of the Hydrogen Atom Eigenstates; The Helium Wave Function; The Pauli Principle; The Aufbau Principle; etc..." INTRODUCTION TO QUANTUM MECHANICS: A TIME-DEPENDENT PERSPECTIVE (QUICKTIME) - D. Tannor, Department of Chemical Physics, Faculty of Chemistry, Weizmann Institute of Science, Rehovot, Israel Multimedia Quantum Mechanics Teaching Modules (Text, Images, Animations & Simulations). VERY EXTENSIVE. Examples of Quantum Mechanics Subject Categories include
Applications; Pictures & Concepts QUANTUM CHEMISTRY CALCULATORS & APPLETS
Quantum Chemistry Calculator
PATH INTEGRALS IN QUANTUM MECHANICS (JAVA APPLET) - Arcadi Santamaria, Departament de Física Teòrica, Universitat de València, Spain VERY EXTENSIVE. Path Integrals in Quantum Mechanics Calculator
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