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AALR - Computer simulation package for liquids and solids
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of Liquid Water
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MOLECULAR DYNAMICS
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and Euler Angle Feedback Control of Underwater Vehicles
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- Rotation - Tutorial
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of Rigid Rotor Molecules
- Rotation--from Eric Weisstein's
World of Mathematics
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Information, Taygeta Scientific Inc.
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Initio Classical Trajectories on the Born-Oppenheimer Surface
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MANUAL
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Title Page
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Monte Carlo
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Sutton
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Software
- Kinetic Monte Carlo
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AALR - Computer simulation package for liquids and solids
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Software List
Quantum Methods
- BICON-CEDIT
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Form
- Mike Towler's CRYSTAL95
resources page
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method)
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- Peter E. Blochl
Publications
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and forthcoming methodic publications of the group
- The CCP1 Newletter
Software
- Atomic and Molecular Clusters -
Software
- CADPAC -- The Cambridge Analytic
Derivatives Package
Tutorials
- Center for Computational Quantum Chemistry
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QuantumChemistry (CSE)
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Bader's Theory of Atoms in Molecules
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Groups
- Department of Chemistry - St. Petersburg
State Univ
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Landrum
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Hoffmann - Theoretical Chemistry - Cornell University
- TBMD
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Methods
- A Semiempirical
Quantum Mechanical Solvation Model for Solvation Free Energies in All Alkane Solvents
- A Transferable Tight
Binding Potentia by L. Miglio
- Applications
of a Parameterized Tight-Binding Method on a Parallel Machine
- CAU
Kiel Genetic algorithm for band-structure parameters
- Electromagnetic
fields in empirical tight binding theory
- Electron Molecular
Dynamics - TBMethod
- Empirical
& semi-empirical MO theory - Extended Hückel method
- Empirical Tight Binding
- Hückel Molecular Orbital
Programs
- Local basis `` Ab initio
Tight Binding
- O(N)
Tight-Binding Molecular Dynamics on the T3D
- TBMD
- The TBMD user guide
- The YAeHMOP Home Page
- Tight-Binding parameters periodic table
- TIGHT-BINDING
PARAMETRIZATION OF FIRST-PRINCIPLES RESULTS
Publications
- Band and local
properties of the electronic structure of NiCl2
- Complex Systems Theory
Preprint-Reprint Server
- DoD Users Group
Conference
- Greg Landrum's
Ph.D. Thesis
- Recent work with
Tight-Binding Molecular Dynamics at Ames Lab
- TABLES OF
PARAMETERS for EH
- TBS of Amorphous and
Liquid Carbon
- Tight-Binding MRS proc Paper
- Tight-Binding Study of
Tilt Grain Boundaries in Diamond
- VIBRONIC
EXTENDED HÜCKEL THEORY AND THE FORCES IN MOLECULES
Software
- ADKP - TBMD
- BICON-CEDIT
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Fitting Code
- Downloading the DoD Tight-Binding
Fitting Code
- Empirical Methods
- Extended Huckel Theory
- Moapc93
- Molecular modelling,
structure drawing, Semi-empirical calculations, structure display, MOPAC, solvation
energy, MM2
- Schrödinger, Inc MOPAC 2000 Program
- STATIC A Scalable Tight-Binding Total
Energy Evaluation Code
- STATIC About Version
1.11
- TBMD
Software
- The TBMD user guide
- The YAeHMOP Home Page
- Tight-Binding
Molecular Dynamics
- Tight-Binding parameters periodic table
- Xolas Project
- YAeHMOP Tools
for ADF
- Yet Another
Extended Hückel Molecular Orbital Package BR(YAeHMOP) BRUser Manual version 1.0
- ZINDO
Software
- A Parallel
Molecular Dynamics Code for the Simulation of Ice and Hydrate Crystal Structures
- Atomic and Molecular Clusters -
Software
- BIGMAC homepage
- Chemistry Applications at CSCS (Frame)
- Computer Physics Communications Program
Library Index
- Computer programs in physics and
physical chemistry
- Experiences in Using MOE in
Academics - JCCG Autumn 1999
- ftp Archive of Molden
- Molden 3.6 for Windows95,
98 and NT
- MOLDEN a visualization program
of molecular and electronic structure
- MOLMOL - MOLecule
analysis and MOLecule display
- Software - Cecam links
- Standardization of computational
chemistry software.
- The Molden Tutorial Pages
Static, Optimization and Vizualization
Groups and Persons
- David Deaven's Research
Page
- Dr David J. Wales
- Home Page of Bernd Pfrommer
- MRC Bioinformatics and
Structural Analysis Project
- Oliver Smart's home page
- Wales group home page clusters, energy
landscapes and global minima
Methods
- A Comparison of the Properties of Two
Isomers - Azulene and Naphthalene
- ENERGY
GRADIENTS AND GEOMETRY OPTIMIZATION
- From Genetic
Algorithms To Efficient Optimization
- Genetic Algorithm - Ames
Laboratory
- Genetic Algorithm Structural
Optimization
- Genetic Algorithms and the
Thomson Problem
- Geometry Optimization
and Conformational Analysis through Generalized Simulated Annealing
- Geometry
Optimization
- GMIN User Guide
- Large Scale Geometry
Optimisation
- Linear
Optimisation and Numerical Analysis MX3503
- Minimising Investment with
Dynamic Simulation
- MULTIVARIABLE OPTIMIZATION APPROCH FOR THE
CONSTRUCTION OF MANY-BODY POTENTIALS
- Optimization in Physics
- Optimization lectures
Lecture 1(a) Introduction
- The reaction coordinate
and the potential energy surface
Publications
- Adaption
of Simulated Annealing to Chemical Optimization Problems
- C2-3 Hamiltonian Mechanics
1998 Bibliography
- David Deaven's
Reprints
- Optimization Methods and
Software
- SPRINGER
TOOLBAR
Software
- Algorithmic Generation of Molecular
Structures
- ASA-README.html file of Lester Ingber's
Code and Reprint Archive
- DGSOL
- GMIN manual.
- GMin Program
- http--www-fp.mcs.anl.gov-otc-Guide-gifs-new-bar.gif
- LoptCG - Script for numerical
gradient optimization
- Macromodel Home Page
- MOLDEN a visualization
program of molecular and electronic structure
- NEOS Guide Optimization
Software
- Optimization Methods and
Software
- software - BIP
- STATIC A Scalable Tight-Binding Total
Energy Evaluation Code
- XMakemol page.
Total links: 621