MAPLEI~1: Maple 4 is an advanced mathematical program that is
able to solve and graph complex mathematical equations.
MASSSP~1: Mass Spec Fragmentation Tool calculates low resolution
mass spectra for substances whose chemical formula is typed in.
MATHCA~1: This directory contains a collection of files intended for
teachers and students of college physical chemistry. The MathCAD
documents can be found in this directory: Quantum Theory and Spectroscopy
of Atoms, Chemical Equilibrium, Chemical Kinetics, Crystallography: Solid
State, Quantum Theory and Spectroscopy of Diatomic Molecules, Electrochemistry,
First Law of Thermodynamics, Gas Laws, Kinetic Theory, Phase Equilibrium
Thermodynamics, Quantum Theory and Spectroscopy of Polyatomic Molecules,
Elementary Quantum Chemistry, Second Law of Thermodynamics, Solution Thermodynamics,
Statistical Mechanics and Statistical Thermodynamics, Third Law of Thermodynamics,
Transport Properties and Phenomena.
MATRIX~1: MatrixCalc is a Windows95 interface to Matrix Algebra,
now imports/exports text files and allows 320x8 to 80x32 matrices, includes
a parser/evaluator for matrix expressions and buttons for solving, factoring,
finding eigenvalues and eigenvectors, extracting rows and columns, elementary
row operations complex or real display, norm, determinant, inverse, conjugate
transpose, condition number. elementary stat functions & more.
METABO~1: Metabolic Pathway Simulator, a general purpose simulator
of metabolic pathways. It is a directed towards research and education;
it is meant to be a very useful tool for modelling biochemical pathways,
chemical reactions, etc.
METAL-~1: Metal-Chelator Calculator requires stability constants
to perform the calculations. The constants in Martell & Smith are stoichiometric
constants as opposed to apparent or mixed stability constants. MAXC is
expecting stoichiometric constants adjusted to 20 deg C and 0.1 N ionic
strength.
METRIC~1: Determination of the metrical symmetry of a lattice
following an algorithm published by Y. LePage (NRC-Ottawa/Canada).
MINERA~2: Mineral Database #1 is a mineral database system which
follows the system as established by Dana.
MINERA~1: Mineral Database #2 is a nice mineral database system.
MODELI~1: Modeling of Chemical Kinetic Reaction Mechanisms with
Least-Squares fitting to Experimental Data.
MOL2MO~1: Demonstration version of Mol2Mol file format converter.
MOLECU~1: Molecular Fragment Calculator, allows you to enter
your fragment mass. Enter the tolerance for that mass value. The larger
the tolerance, the more "hits" that will be found. Select the
elements and their ranges that you want included in your search.
MOLECU~2: Molecular Mass Calculator calculates mass percent and
total mass.
MOLECU~3: Molecular Weight & Solution Calculator.
MOLECU~4: Molecular Formula Calculator calculates molecular weight
from a molecular formula. Also translates a specified concentration of
a compound (entered as its chemical formula) into a variety of different
units.
MOLECU~5: Molecular Madness the FreeWare edition! Students play
arcade type games as they practice identifying elements and compounds,
polar and nonpolar molecules, symbols, and formulas of polyatomic ions.
Study screens can be viewed. Only three levels active in Freeware version.
MOLEDIT: MolEdit for Windows is an editor specially designed
to prepare input-files for quantum-chemical programs. During the construction
of an input-file it is always possible to check the correctness of the
defined structure. In case of errors MolEdit provides informative error
messages for the implemented file formats.
MOLES: Practice with conversions using the mole concept. Useful
for instructional purposes for introductory chemistry students. Provides
a non-threatinging way of presenting this material to students of various
levels.
MOLGEN: Molgen is a 3D molecular modeling program with QSAR predictive
capabilities. It has an interface to Mopac (included) and can depict
the results of semi- empirical calculations graphically. Molgen can animate
vibrational modes, perform conformational analysis, MM2 energy minimization,
and a large database of pre-optimized structures with literature values.
MOLGEN+~1: Demo of a program that determines the possible 2D and
3D structures from a brutto formula.
MOPAC7: Mopac7 is a general-purpose semi-empirical molecular
orbital package for the study of chemical structures and reactions. The
semi-empirical Hamiltonians MNDO, MINDO/3, AM1, and PM3 are used in the
electronic part of the calculation to obtain molecular orbitals, the heat
of formation and its derivative with respect to molecular geometry. Using
these results MOPAC calculates the vibrational spectra, thermodynamic quantities,
isotopic substitution effects and force constants for molecules, radicals,
ions, and polymers. For studying chemical reactions, a transition state
location routine and two transition state optimizing routines are available.
MSDSDA~1: MSDS Data Sheets is a collection of about 4000 common
MSDS in a dBase file format.
NETSCA~1: Netscape 3.0 (16 bit) and dialer program trial version.
Allows connectivity for the Internet for any Windows system.
NMR Loop: NMRLoop is a professional software for NMR Lineshape Analysis
oriented on IBM PC-AT personal computers. NMRLoop package covers the one-dimensional
NMR applications of most general interest such as NMR, DNMR, and Quadrupole
Relaxation Broadened Lineshape Analysis.
NMRSPE~1: NMR Spectrum Analyzer is a program designed to process
and plot 1D NMR spectra. There is support for processing files from Bruker
(UXNMR/XWIN-NMR, Aspect 3000/2000 and WIN-NMR) and Varian (VXR and Gemini)
spectrometers and it also impots files coming from Nuts. After the data
are acquired, pre-Fourier transform operations such as apodization and
FID baseline offset correction can be performed. Then the Fourier transform
itself, postprocessing such as phasing, peak picking and integration, and
finally output plotting and peak table listings can be carried out.
NMRSPI~1: NMR Spin system simulator. Graphical NMR spin system
simulation program, or SSS for short, for PC (Windows). Shows a tool for
executing pulses (any phase), and delays, the complex density matrix in
graphical form, the macroscopic vectors, and the populations. Homo- or
heteronuclear experiments or a single spin simulation.
NMRTEM~1: NMR Temperature Correction Calculator is used to list
the chemical shift in Hz and ppm for a sample over a selected temperature
range. At this time, three samples are included: Methanol, Ethylene glycol
and 2-Chlorobutane. VT-Calc assumes 100 % concentration.
NOBELL~1: Nobel Lauriate Database.
NOMENC~1: Nomenclature Tutor is intended for TEACHERS and STUDENTS
of high school chemistry as practice with the nomenclature of INORGANIC
COMPOUNDS.
NOTEBOOK: Database[Russian] for collecting different personal information
and searching this information by many different keys.
NUCLEA~1: Nuclear Decay Calculator provides radioactive decay
information for 497 radionuclides. Data provided include the half life,
radioactive daughter nuclides, decay chain series, probabilities per decay,
and Decay product energies for alphas, betas, positrons, electrons, X-rays,
and photons.
NUCLEA~2: Nuclear Chemistry Tutor provides the introductory chemistry
and physics student with a tutorial concerning nuclear chemistry. The topics
discussed during the program include types of nuclear decay, the concept
of half-life, writing and balancing nuclear reactions, the basics of nuclear
fission and nuclear fusion. Graphics are used during the program along
with a number of animated sequences designed to give the student a better
understanding of the concepts being discussed.
OLDALC~1: Old Alchemy Font is a collection of Alchemy symbols.
OMATRI~1: O-Matrix is an integrated visual data analysis and
development environment that provides performance and capabilities far
beyond typical integrated analysis environments.
ORGANI~1: Organic Chemistry Tutor drills students in their final
two years of High School or first year of university, by presenting problems
on products of reactions, naming of organic compounds, structural formulae
and identifying compounds as belonging to a particular homologous series.
ORGANI~2 Organic Chemistry Glossary is a Dictionary of Organic chemistry
constructed in the form of a WinHelp file. It is self loading when you
create an icon for it in Windows (see bottom for details). It is aimed
at A-Level/ 1st year undergraduate students who need a quick source of
information concerning particular subjects in organic chemistry.
ORTEX: ORTEX was developed to make ORTEP type drawings, cell
packing, lattice searching and general crystallographic structure study
available without file editing. The current version is able to draw pictures
of up to 2,500 atoms in a range of styles and has many features not available
in standard ORTEP. Key Features of Version 5h are (one program does all
) Input file generation by ORTEX direct from *.INS and *.RES; Stick Mode
Edit gives ESDs on bonds etc. if *.CIF is available; Stick Mode front back
discrimination improved; Paperless crystallography with SHELX is easy;
Zoom facility available in stick and atom mode; Postscript output available
(Suitable for Ghostscript); Atom label positioning facility added.
PALLAS: PALLAS demo version. It allows you to calculate pKa and logP
values of a given group of compounds and to draw structures without
calculation.
PARTIC~1: Particle in a Box simulates the motion of up to 1000
particles in a two- dimensional box with a variety of forces including
pair collisions and external fields.
PERIOD~3: Periodic Table #1 contains 110 Elements 890 isotopes.
500+ radioisotopes with decay trees. Quiz mode. Calculate molecular weights.
Compare bond properties. List properties in sorted lists. Graph the properties.
Print table, data and decays. Supports clipboard. Has over 30 data items
on each element, including abundance, melt/boil point, electronegativity,
oxydation states, and more.
PERIOD~2: Periodic Table #2 is an element table. All Buttons
are arrayed like the elements are in every common element table.
PERIOD~3: Periodic Table #3 is a periodic table presented as
a Windows help file. Click on any element to bring up information about
that element. There are hypertext links to background information.
PHASEE~1: Phase Equilibrium Coefficient Calculator. This program
enables phase equilibrium, Activity Coefficient, and parameter estimation
calculations to be carried out using the UNIFAC, group-contribution, method.
The program allows the storage of group area/volume parameters, and group
interaction parameters, in data files. Multiple data files can be defined
and the program permits the user to load up data files of his/her choice
at start-up. Components can also be defined and stored in data files. In
addition the program offers useful tools such as a Residual Mole Fraction
Calculator and a Formula Weight Calculator. The temperature at which calculations
are done can be varied and a default value is automatically saved to the
configuration file.
PHASES~1: Phase Separation & Property Calculator is a powerful
(WINDOW version) Vapor- Liquid phase equilibria package for estimating
the physical properties and performing phase separation calculations of
a fluid mixture at a given condition (pressure and temperature). The model
is based on the equation of state to represent the PVT behavior of the
mixture.
PHYSIC~1: Physical Constant in a Windows CardFile.
PKZIP: PKZip is a data compression manager for DOS. It can compress
multiple files into a single, smaller one; is able to recurse subdirectories;
and can create self-extracting archives.
PNMRLE~1: PNMR lecture slides is a demonstration version of one
a set of programs that I have developed as an aid for teaching introductory
spectroscopy to organic chemistry students at about second year level at
university.
POLARO~1: Polarography Simulator simulates 8 types of voltammograms
with charge current and random noise in 12 mechanisms at planar, spherical
and cylindrical electrodes (i.e. DC, normal pulse, pseudo-derivative normal
pulse, differential pulse, linear sweep, cyclic normal pulse, cyclic pseudo-derivative
normal pulse, cyclic differential pulse, and cyclic linear sweep voltammograms).
It can detect peak area, current and potential, do semi-derivative, derivative,
intergral.
POWERG~1: PowerGraph is an aplication that may be useful to engineers,
scientists, college students, or high school students. It was developed
by the author in order to help speed up the work required for his college
Calculus and Physics classes. PowerGraph attempts to do what graphic calculators
and expensive computer programs do.
RASMOL~1: RasMol & RasMenu reads in molecular coordinate
files in a number of formats and interactively displays the molecule on
the screen in a variety of colour schemes and representations. Currently
supported input file formats include Brookhaven Protein Databank (PDB),
Tripos' Alchemy and Sybyl Mol2 formats, Molecular Design Limited's (MDL)
Mol file
Send E-Mail to: quantum@farlep.net