33. Combined quantum and molecular mechanics

How to Do Real Chemistry with QM/MM Methods? - Wibke Sudholt/SDSC

Semiempirical QM and Ewald Sum

Hybrid QM/MM simulations

Murphy's Law

YASARA - Yet Another Scientific Artificial Reality Application

The Monster Blog: Seven Deadly Sins at Work

The Graphing Calculator Story

The New York Times > Health > How About Not 'Curing' Us, Some Autistics Are Pleading

Main Page - FreeMind - free mind mapping software

Kentucky Recipes--

eBulletin - Global Warming: A Perspective from Earth History

CodeSampler.com

OOTL: The C Object Oriented Template Library

The C Boost Interfaces Library ( BIL )

CNN.com - Jennings hits 'Jeopardy' milestone - Nov 30, 2004

Is beaten by Nancy Zerg.

Introduction To Pivot Tables

What's wrong with the standard undergraduate computer science curriculum

Made in USA

ChangeThis :: The Bootstrapper's Bible

The Official TableLayout Site

ClientJava.com - Interview with TableLayout creator Daniel Barbalace

Military.com -- Benefiting the US Army, US Navy, US Air Force, Marine Corps, Coast Guard

The power of table-oriented programming: "The power of table-oriented programming "

Fel d 1 (Feline domesticus allergen 1)

Taming Tiger: Ocean and Synth meet Metal


Ocean is the new default Java look and feel, replacing the old Metal version. Synth is new and provides for the description of the look and feel through an external XML file.

Roaming charges: Trouble everyday

Current Electoral Vote Predictor 2004

JSR-000073 Data Mining API - Final Release

The Government Accountability Office

Stereochemistry of Coordination Compounds

The Regular

Räkelbilder: Frauen von heute in Posen von gestern - Panorama - SPIEGEL ONLINE

BUFF: A Biological Universal Forcefield Derived from Quantum Mechanics: "BUFF: A Biological Universal Forcefield Derived from Quantum Mechanics"

Magma vs Lava

Molten rock below the surface of the Earth that rises in volcanic vents is known as magma, but after it erupts from a volcano it is called lava.

Source

Prohibition of Diviner's Sage

CHEM 310 - University of Waterloo

Inorganic Transition Metal Chemistry - Course Notes.

Moloc - a Molecular Design Software Suite

CCL.NET 2004.10.13-003

Manish Sud announces MayaChemTools (Perl scripts to manipulate SD and CSV/TSV text files).

Escalation in IT Projects: Can We Afford to Quit or do We Have to Continue? ... asks Urban Nulden in the following PDF

IBM developerWorks Publications of David Mertz

Statistical programming with R: Part 1. Dabbling with a wealth of statistical facilities

Statistical programming with R: Part 2. Functional programming and data exploration

Server clinic: R handy for crunching data

Even a chimp can write code: Good Code comes from Bad Code

Valence Shell Electron Repulsion Theory (VSEPR) and IUPAC-Hydrocarbon Sets

VTK Home Page

Press Release :Matsushita Electric Works

Cheminfostream

Molecules from Chemistry at Okanagan University College

Molecules Help Page

Cavalia -- San Francisco

Ivana Ma

Overcoming Procrastination by Steve Pavlina: "Overcoming Procrastination "

CCI homepage

Simulation of Simplicity: A Technique to Cope with Degenerate Cases in Geometric Algorithms - Edelsbrunner, Mucke (ResearchIndex)

Stanton Industries, Inc. - Papers by Aaron F Stanton

Naked Music Recordings

Ripples: Escaping a dead-end job

CCL.NET 2004.09.08-002

Lack of Self-Confidence

Depression can actually also be a result of a lack of self-confidence.

Migrating to Eclipse: A developer's guide to evaluating Eclipse vs. Netbeans

This isn't quite as complicated as I thought. 

2001pubs

UI Patterns and Techniques: Introduction

The Daily WTF

The Kekulé Covalent Bond Arrangements of C60: "Glenn Tesler,
The Kekulé Covalent Bond Arrangements of C60,
Advances in Applied Mathematics 14 (1993), 217-225. "

Dichotomy's Purgatory: When I Learned to Love Perl: Perl Sucks

Eric's Slide Rule Site

Slide rules rule.

Cockburn - Earned-Value and Burn Charts

PDB: Cruft to Content

MATHPROG - Solver for the Maximum Weight Matching Problem

Thomas Sowell - Wikipedia, the free encyclopedia

Crater Moon Landings: "Unit Tests Manage Complexity"

UCSD Department of Computer Science and Engineering - CSE Home

Darrell Norton's Blog

Fast Company | The Wal-Mart You Don't Know

World Events 9

RainmakerThinking, Inc.

Code Samples

This page contains links to code samples for Visual SourceSafe.

Primate Programming(tm) Inc

The Project Apollo Archive

Frowns ChemInformatics System

Scientific Computing World: Feature articles: "Steve Maginn looks at the two ends of the chemistry software industry"

Google Search: floyd rivest algorithm selection

An efficient implementation of Blum. Floyd, Pratt, Rivest, and Tarjan's worst-case linear selection algorithm (PDF)

Vladimir Zabrodsky: Three Selection Algorithms

Select

Select the k-th smallest element of an n-element array.

Selection and order statistics

Lecture Notes in Computer Science

Publisher: Springer-Verlag Heidelberg

ISSN: 0302-9743

Subject: Computer Science

Volume 1767 / 2000

Title: Algorithms and Complexity: 4th Italian Conference, CIAC 2000, Rome, Italy, March 2000. Proceedings
Editors: G. Bongiovanni, G. Gambosi, R. Petreschi (Eds.)

Chapter: p. 226

Online Date: June 2003


An Efficient Algorithm for the Approximate Median Selection Problem

Link (PDF)

An article titled "The Humble Dialog Box" by Michael Feathers (Object Mentor, Inc.)

Rude map, found via Small Values of Cool.

The Ism Book

Everyday Matters. "Do not fear mistakes. there are none." Miles Davis said that.

Java theory and practice: Kill bugs dead

21 Rules of Thumb -- How Microsoft develops its Software

COMSTL - The Template Software meets the Component Object Model

beyond bullets

MemoRanda

How to preserve the benefits of Design Patterns - Agerbo, Cornils (ResearchIndex)

Library of Free Data Models

cs497rej: OOCP Confinement Problem

SPIRIT: Decision-Making Skills - HOOAH4HEALTH.com

This document presents guidelines for an organized, disciplined approach to software development that is based on studies conducted by the SEL between 1976 and 1991.

NIST: Methane Symmetry Operations

java.net: RMI, Dynamic Proxies, and the Evolution of Deployment [Jun. 01, 2004]

JDK 1.5 eliminates the stubs!

Time Boxing

TaskSheet (PDF)

Cyrill Stachniss

Linear Assignment Problem - software downloads

- All About Emotional Intelligence from Six Seconds

David Wild University of Michigan Homepage

Mihaly Csikszentmihalyi - Brain Channels Thinker of the Year - 2000

DevMaster.net - Advanced Graphics Algorithms

Photo of funny fluffy cat

UMLGraph - Declarative Drawing of UML Diagrams

Klotho: Biochemical Compounds Declarative Database

Home - Enterprise Integration Patterns

USGS Minerals Information: Boron

Boron is produced domestically only in the State of California. ... The United States and Turkey are the world's largest producers of boron.

Marcus G. Martin

GULP

Larkware

Black Light Power, Inc.

The Columbus Navigation Homepage

JMNCO Home Page

CNN.com - Call in sick, save the boss money - Apr 22, 2004

UCSD - The School of Management

Photo binbook: "Game Theory"

NetSpeed Leadership: management and supervisor development, and employee training

The Rudolph diagram

Borane Structures

story

Maximal Volume Spherical Codes

Materials Design

Visual C++ Developer Center: Microsoft Visual C++ Toolkit 2003

Peter Cameron's home page

The Geometry Junkyard: Polyhedra and Polytopes

Johnson's polyhedra

install Cortona for Internet Explorer - download - Cortona VRML Client - products - ParallelGraphics (a 3D VRML company)

Johnson Solids --- List

International Union of Pure and Applied Chemistry

Software (Management) Process Improvement

Program Management - Multi-Project Management with TOC

news@sei | Columns Archive

Archives: The Rational Edge

PLoS Biology: Neural Activity When People Solve Verbal Problems with Insight

Rockford Lhotka

Nobel e-Museum

Eluvathingal D Jemmis

NIST Physical Reference Data

Atomic-Electron Binding Energies (PDF)

UB Karlsruhe: Elektronisches Volltextarchiv EVA

Kraftfeld-Methoden und ihre Benutzung im Rahmen von ab initio Verfahren.

Chemie der Metalle: Uebergangsmetallcluster

Garnet Structure

Lots of sexy pictures!

Books by JS McIndoe

Alienware : The Best Custom Built Gaming PC for the Ultimate PC Gamer!

Voodoo PC - Gaming PC - PC Gaming System

The Nanotube Site

Nanotube nomenclature: Equilibrium structure

The Shipping News

A boring person turns the corner. There could be something to learn here!

Schlegel diagrams

myStockOptions.com - stock options, ESPPs, and restricted stock

Print Different

CSS Design: Going to Print [is that logo flipping me off?]

One Night at McCool's (2001)

Polyhedral Graph -- from MathWorld

Johnson Solid -- from MathWorld

Organic Chemistry, Biochemistry, Crystal Lattice Molecule Models for Ball and Stick Framework Structures

VMD - Visual Molecular Dynamics

Cem Kaner - Publications

Steric: A program to calculate molecular steric effects

Articles

RasMol V2.7.2.1.1 README

The New York Review of Books: The Wrong Stuff

San DNAgo (PDF)

Free DNS service - Easy, web-based domain manager - ZoneEdit.com

SGT Graphics Package

Michael Polanyi -- Philosophy Books and Online Resources

Exploration Through Example

REVIEWS IN COMPUTATIONAL CHEMISTRY

Common Molecules Collection - Reciprocal Net

CNN - Are U.S. programmers slackers? - April 15, 1999

BW Online | March 22, 2004 | The Future Of Work

The Atlantic | December 1857 | Solitude and Society | Emerson

Slashdot | Need a Job? Move to India

Microsoft Windows XP - Net user

...Specifies the times that users are allowed to use the computer.

Global Gateway

COMP 212 Lab 07: Double-Dispatch Pattern

Publications and Presentations

WDI Database

Möbius Aromatic Forms of 8-pi Electron heteropines.

Life Balance software for Palm OS, Macintosh and Windows

Interview With USGS Yellowstone Scientists

JOT: Journal of Object Technology - On the Offshore Outsourcing of IT Projects: Status and Issues, Won Kim

Effective Java Programming Language Guide

Domain-Driven Design: Book

Empirical & semi-empirical MO theory - Some additional problems

Fullerenes -- The resonance structure of the fullerene C60

davidflanagan.com: Java 1.5 Enum Line Noise

American Chemical Society Publications: Organometallics Home Page

Java Swing Survival Guide - Software Reality

C&EN: IT'S ELEMENTAL: THE PERIODIC TABLE - LITHIUM: "hypermetallation"

TheoChem at RUB - Research - Marx - Lithium

An Introduction to the Electronic Structure of Atoms in Molecules

Formula Index

TWiki . Javapedia . ClassPath

CDK Request for Comments #8

C++ Hierarchy Design Idioms (PDF)

Burnout: Falling Toward Success

Java theory and practice: Fixing the Java Memory Model, Part 1

CH609-Homepage

Survey of Ligand Types - Part 1

Matrix Manual: Special Matrices

Creating solid networks

Journal of Graph Algorithms and Applications

CCC II - Comprehensive Coordination Chemistry-II

Prof. Bosnich - Chemistry Department - University of Chicago

Triazine Based Ligands for Main Group Metals

(IUCr) Volume A1: Symmetry Relations between Space Groups

VTK Home Page

Definition of Item _space_group.IT_coordinate_system_code

Monoclinic and orthorhombic settings

The Next Move in Programming: A Conversation with Sun's Victoria Livschitz

Windows Graphics Programming: Win32 GDI and DirectDraw

The JMDraw/SmilesViewer Page

Piff

CodeSmith - FREEWARE template-based code generator with ASP.NET style syntax

Michel PETITJEAN homepage / quantitative chirality and symmetry

DrugDesign.org - HomePage

CHARMM

James Lynn Hoard, December 28, 1905 - April 10, 1993 | By Robert E. Hughes | Biographical Memoirs

Home page Herman Serras

Polyhedra Coordinates: "Polyhedra Coordinates"

Aromatic All-Metal Systems

DommiMOE: "D-orbitals in molecular mechanics for inorganics in MOE"


The basis of LFT is explained in most inorganic chemistry textbooks, but for a more in-depth discussion refer to B. N. Figgis, M. A. Hitchman, Ligand Field Theory and Its Applications, Wiley-VCH, New York, 2000.

Moore Group Directory

ARsT design

Teaching

Outsourcing to add 22 mn US jobs - The Economic Times

JCE 1997 (74) 915 [Aug] A Coordination Geometry Table of the d-Block Elements and Their Ions

Robert H. Crabtree

TBI PhD Theses

Web news on molecular descriptors and QSAR

Helices

Screw, Rise, Twist, Pitch, Roll and Tilt. Groovy, baby!

J2SE 1.5 in a Nutshell

cycdeco: cycle and path bases calculations

The Origin of Species

Math/Chem/Comp 2003

The Eighteenth International Course & Conference on the Interfaces among Mathematics, Chemistry & Computer Sciences

This conference had quite a few interesting-sounding (sort of, like) topics.

Peter PULAY, Bela PAIZS & Geza FOGARASI
NEW RESULTS IN MOLECULAR DYNAMICS: INTERNAL COORDINATE PROPAGATION AND FOCK MATRIX DYNAMICS

MCC'03 - Program: "Ring Perception ..."

Preprint: Counterexamples in Chemical Ringperception

Author(s): Franziska Berger, Christoph Flamm, Petra M. Gleiss, Josef Leydold. Peter F. Stadler

Presented at: MCC2003 (Dubrovnik)

A Porphyrin Primer

ACM: Ubiquity - What's Bugging Ellen Ullman?

Lossless Data Compression

Java theory and practice: Garbage collection and performance

Bayes++ Bayesian Filtering Classes

Getting Started with Your Own Software Company

Web Services Developer Center: Coordinating Web Services Activities with WS-Coordination, WS-AtomicTransaction, and WS-BusinessActivity (Web Services Technical Articles)

Wired 12.02: The New Face of the Silicon Age

The C10K problem

Pitfalls in the application of Hückel's rule (PDF)

UFCW | Southern California Index

ITVA 1983

Generation of standard and alternate settings of the 230 Space Groups, [1983 to current]

Programming with Circles, Triangles and Rectangles

Census Bureau - Dynamic POPClocks

World Index: MolVis Resources

Code Complete Home Page

Rewrites Considered Harmful? - by Neil Gunton

What is Time? : Lee Smolin

Qgravity.org: Quantum Gravity, Physics and Philosophy

Möbius and Hückel Spiro-aromatic Systems

: "Unprecedented 1 terabyte capacity"

Publications

Crystal Lattice Structures

How to Deconstruct Almost Anything

NEC Global - Press Release: "61-inch Wide Plasma Monitor Equipped with 'Enhanced Split Screen' Ability"

ORTEP-III - Cubane Example

12.7 Smallest Set of Smallest Rings (SSSR) considered Harmful

Logarithmic Maps of the Universe (J. R. Gott)

G05

Random Number Generators

CIOL : News : Accelrys to up Bangalore workforce

SnipSnap :: start

The easy Weblog and Wiki Software. ...

Long-Term Coffee Consumption Significantly Reduces Type 2 Diabetes Risk, press release of Monday, January 05, 2004, Harvard School of Public Health

"The researchers also found that for men, those who drank more than six cups of caffeinated coffee per day reduced their risk for type 2 diabetes by more than 50 percent compared to men in the study who didn’t drink coffee."

“We still don’t know exactly why coffee is beneficial for diabetes, and more research is clearly needed.”

[Maybe an indirect effect - 6 cups of coffee! - lots of walking to and from the coffee machine - lots of exercise. ?]