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Chemistry (derived from alchemy) is the science of interactions between matter at or near the atomic scale. Such matter includes atoms and collections of atoms (such as molecules, crystals, and metals) that constitute materials encountered in everyday life. Chemistry deals with the composition and statistical properties of such structures, as well as their transformations and interactions. According to modern chemistry, the physical properties of materials are generally determined by their structure at the atomic scale. Chemistry is, along with physics, one of the most fundamental natural sciences.
Introduction
Chemistry is often called the central science because it connects other sciences, such as physics, material science, nanotechnology, biology and geology. Chemistry encompasses many specific specialized sub-disciplines that often overlap with significant portions of other sciences. Sub-disciplines, however, are very specific to chemistry, for example, they allow the manufacturing and testing of stronger materials, the synthesis of pharmaceuticals to treat disease, and determination of the mechanisms behind life processes.
A fundamental component of chemistry is that matter is involved. Chemistry may involve the interaction of matter with matter, or, involve matter with non-material phenomena such as energy. Most central and traditional to chemistry is the interaction of one substance with another such as in a chemical reaction where one substance or substances is transformed into another. This may involve electromagnetic radiation (as in photochemistry) where a chemical reaction is driven by the stimulation of light energy. However the chemical reaction is only part of a larger field that also studies matter in other ways. Chemical spectroscopists for example study the interaction of light with matter often without any reaction occurring.
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Physics :: Source Code
Computational :: Chemistry
Software :: Chemistry
AMD Says U.S. Ends Antitrust Probe with No Action
Mon, 13 Oct 2008 11:37:59 -0400
A probe into potential antitrust violations involving graphics chips makers has ended, and no action was taken by the U.S. Department of Justice, according to Advance Micro Devices. - NEW YORK, Oct. 13 (Reuters) - The U.S. Department of Justice has ended its probe into potential antitrust violations involving graphics chips makers and taken no action, Advance Micro Devices said on Monday. The company said the DOJ had informed AMD and ATI Technologies on Friday that it had ...
McAfee Notes Spread of Bogus Security Software
Mon, 13 Oct 2008 11:26:08 -0400
McAfee warns of an increase in malware posing as legitimate security software in its bi-annual Security Threat journal report. McAfee also noted a jump in Trojans using social engineering techniques to spread, and reveals evidence that freecreditreport.com is the most popular domain for typosquatting. - Think it's safe to download a patch from your e-mail? Not so fast. According to a new report by McAfee, cyber-criminals are increasingly capitalizing on users looking to protect their PCs with the latest updates. In its bi-annual Security Journal threat report, McAfee noted a jump in the amount o...
eWeek Newsbreak, October 13, 2008
Mon, 13 Oct 2008 09:16:08 -0400
Apple's iPhone may finally have some competition. Last week RIM and Verizon Wireless unveiled the new touch screen smartphone called the Blackberry Thunder. Speaking of smart phones, the work force is fast becoming a mobile one. Whether they¹re using company issued Blackberries or their personal iPhone, users are accessing data, applications, e-mail and schedules. It¹s often unofficial and outside the bounds of IT, but Gartner research shows it¹s only a matter of time before they make it official and ask for IT support. The study also breaks down who's footing the bill, and how soon your company could be too. Security vendors such as Symantec, Trend Micro, Secure Computing, CA and Sophos made no fewer than 11 significant acquisitions in 2008. Find out who's buying who and how hefty the price tag. Own a Mac OS X 10.5 or Mac OS X 10.4.11? If you do, Apple has just released a massive security update. Ashley explains where you can go to download it. - Video Content....
Sun Microsystems, Fujitsu Offering New SPARC-Based Server
Mon, 13 Oct 2008 06:43:06 -0400
Sun Microsystems and Fujitsu are rolling out a new midrange server system dubbed the SPARC Enterprise T5440, which will be based on the UltraSPARC T2 Plus processor. While Sun and Fujitsu have been offering low-end systems that use the UltraSPARC T2 chip, this server is geared toward midmarket and enterprise companies that want to run database and CRM applications within their data center infrastructure. The T5440, which Sun and Fujitsu will both sell, is expected to compete against other Unix systems such as IBM Power Systems and HP's Integrity line. - Sun Microsystems and Fujitsu are rolling out a jointly developed midrange system, the SPARC Enterprise T5440 server, which is based on Sun's UltraSPARC T2 plus processor and is designed to run database and CRM applications. With the new T5440 system, Sun and Fujitsu are looking to bring a midr...
The Risks In Wildcard Certificates
Sat, 11 Oct 2008 09:43:20 -0400
They may not be real-world problems, but wildcard certificates have some definite theoretical problems. But they can be so much cheaper that users will buy them anyway. - The imperative to use SSL, for web authentication and encryption or VPNs, is reasonably universal. Competition has driven prices of certificates down over the years to the point where you can get conventional SSL certificates from reputable vendors for well under $100 per year. Another product gain...
FCC Likely to Recommend Unlicensed Spectrum Use
Fri, 10 Oct 2008 17:09:07 -0400
The Federal Communications Commission will soon release a report on the feasibility of opening up unused spectrum, or white spaces, for use with wireless broadband. The FCC engineering report will share results of several years of data collection, including field tests on Broadway in New York City and at FedEx Field in Maryland. - WASHINGTON (Reuters) A battle between tech companies like Google Inc and broadcasters over use of soon-to-be vacant airwaves will heat up soon as U.S. regulators release an anticipated report on the issue. The Federal Communications Commission's report will weigh in as early as Friday on the fea...
The Seattle Times: Business & Technology
Boeing engineers union weighs strike plan
Sun, 12 Oct 2008 22:17:00 -0700
As Boeing and striking Machinists return to the bargaining table, the company's engineers represented by SPEEA weigh their options.
Efforts to calm markets face test this week
Sun, 12 Oct 2008 22:24:59 -0700
After a whirl of weekend emergency meetings, government leaders on both sides of the Atlantic produced bold promises to rescue the global financial system, but still raced to work out the details to calm battered stock markets before they opened this morning.
Alliance may one day aid paralyzed, amputees Building on tech-robotic link
Sun, 12 Oct 2008 20:50:51 -0700
The Northwest's economic future seemed promising Friday, if you were inside a certain conference room at Microsoft's advanced research center in Redmond.
NYT > Technology
Revived Fervor for Smart Monitors Linked to a Server
Mon, 13 Oct 2008 14:38:35 -0000
Instead of having a big, loud and complex computer on your desk, what if you could have a quiet, thin machine that rarely needed an upgrade or a fix?
Korean Star’s Suicide Reignites Debate on Web Regulation
Mon, 13 Oct 2008 04:32:19 -0000
When movie star Choi Jin-sil was found dead, South Korean police, the media and members of Parliament immediately pointed fingers at the Internet.
Advertising: Newspapers’ Web Revenue Is Stalling
Mon, 13 Oct 2008 04:14:14 -0000
Newspapers, already facing a grim economic forecast, are digesting another piece of bad news.
CNN.com - Technology
City hopes to shuttle people in 'podcars'
Mon, 13 Oct 2008 10:47:49 -0400
Read full story for latest details.
Saudi prince to erect world's tallest building
Mon, 13 Oct 2008 10:00:44 -0400
Saudi Prince and billionaire Al-Waleed bin Talal says he will build the world's tallest building, planned to be over a kilometer (3,281 feet) high. The tower will be built in the Saudi town of Jeddah and will be part of a larger project that will cost $26.7 billion, (100 billion Saudi riyals) said the Prince's firm, Kingdom Holding Company.
Texts from elephant warn rangers of trouble
Sun, 12 Oct 2008 12:00:36 -0400
Read full story for latest details.
NPR Topics: Technology
Fast, Citywide WiFi Launches In Baltimore
Thu, 09 Oct 2008 08:19:00 -0400
The nation's first rollout of WiMax has launched in Baltimore. Host Steve Inskeep talks to tech commentator Mario Armstrong about the fourth generation Internet service. It's a wireless connection that is fast and allows a subscriber to roam across the city.
New Solar Cell Easy As Pizza To Make
Sat, 04 Oct 2008 12:16:00 -0400
The iJET is a new type of solar cell that's cheap and easy to make, requiring not much more than a pizza oven, some nail polish remover, and a common inkjet printer. Australian scientist Nicole Kuepper describes her invention.
SpaceX Celebrates First Successful Rocket Launch
Fri, 03 Oct 2008 13:53:00 -0400
SpaceX's flagship Falcon1 rocket has successfully launched from an island in the central Pacific, becoming the first privately-developed rocket to orbit the planet. NASA has already contracted SpaceX to begin private space flight missions to the International Space Station beginning in 2010.
BBC News | Technology | UK Edition
US tourist set for space station
Sun, 12 Oct 2008 07:19:17 -0000
US space tourist Richard Garriott follows in the footsteps of his astronaut father as he blasts off into space.
Music fans back legal downloads
Sun, 12 Oct 2008 23:08:00 -0000
Nearly three quarters of online music pirates would be be put off by warnings from their internet provider, suggests a survey.
Test explores if robots can think
Mon, 13 Oct 2008 10:09:34 -0000
An experiment takes place at Berkshire's University of Reading to see if robots are capable of intelligent thought.
Reuters Video: Technology
Japan's latest robots
Mon, 13 Oct 2008 06:19:22 -0400
Oct 13 - Japan puts its human-like robots on display.
Facebook eyes growth over profits
Sun, 12 Oct 2008 04:39:44 -0400
Oct. 12 - On a visit to London as part of a multi-city European trip, Facebook founder Mark Zuckeberg explains his strategy for navigating a tough economic climate.
Reuters Technology Week
Fri, 10 Oct 2008 14:38:38 -0400
Oct. 10 - Palin dukes it out digitally, super strong scents, and prize-winning protein.
AP Top Technology News At 11:10 a.m. EDT
UK university holds artificial intelligence test
By RAPHAEL G. SATTER Mon, 13 Oct 2008 15:11:01 -0000
READING, England (AP) -- Computers argued, cracked jokes and parried trick questions, all part of an annual test of artificial intelligence carried out at the University of Reading....
MySpace taps small businesses in ad money quest
By RACHEL METZ Mon, 13 Oct 2008 15:06:27 -0000
NEW YORK (AP) -- Just because your band doesn't have the bucks for a six-figure advertising campaign doesn't mean you wouldn't be interested in promoting it on MySpace....
Kenya's elephants send text messages to rangers
By KATHARINE HOURELD Mon, 13 Oct 2008 12:43:58 -0000
OL PEJETA, Kenya (AP) -- The text message from the elephant flashed across Richard Lesowapir's screen: Kimani was heading for neighboring farms....
CNET News.com
Gartner and UBS provide a mixed view on IT spending 2008 and 2009
Mon, 13 Oct 2008 08:31:00 -0700
Gartner releases a research report that forecasts a 2.3 percent growth in IT spending this year, while UBS Securities predicts a more dire outcome of a 5 to 15 percent decline.
'60 Minutes' video: Drone warfare in Iraq
Mon, 13 Oct 2008 08:29:57 -0700
UAVs like the Predator are a highly valued asset for the U.S. military as it pursues "fleeting and perishable" targets. Lesley Stahl reports.
Green news harvest: 'black silicon' solar cells
Mon, 13 Oct 2008 08:17:42 -0700
SiOnyx unveils enhanced silicon, Bloom Energy steps ahead with fuel cell, tough days for public clean energy companies, the nuclear fall-out from falling stock market, the price of oil's impact on clean energy, Chevron and DHL invest in clean tech.
Angular Momentum Coupling Coefficients - Fortran 90 code by Paul Stevenson.
Assisted Model Building with Energy Refinement (AMBER) - Package of molecular simulation programs in Fortran 77 and C, distributed subject to a licensing agreement.
Meta Description: [ Amber is a package of programs for
molecular dynamics simulations of proteins and nucleic acids ]
Combustion Simulation - Links to MECHMOD, software aid to the development of reaction mechanisms, and KINAL/KINALC, programs for the simulation and analysis of general mass action kinetics reaction mechanisms.
Computational Chemistry - ICON-EDiT is a program package that performs extended-Hückel molecular orbital and oscillator strength calculations on molecules. The complete program package can be downloaded, along with examples and a manual. BICON-CEDiT performs extended-Hückel crystal orbital and oscillator strength calculations on solids. The complete program package can be downloaded, along with examples a manual, and k-point sets.
Computational Chemistry List: Fortran codes - Archive of Fortran codes.
Meta Description: [ FORTRAN. Computational Chemistry List.
Resource for Computational Chemists.
Discussions on chemistry software, data, conferences, jobs, quantum chemistry,
molecular mechanics, molecular dynamics, QSAR, molecular graphics,
molecular modeling, and associated archives ]
Dalton Quantum Chemistry Program - Calculates molecular properties with SCF, MP2, MCSCF or CC wave functions. The strengths of the program are mainly in the areas of magnetic and (frequency-dependent) electric properties, and for studies of molecular potential energy surfaces, both for static and dynamical investigations.
500
DelPhi - Computes numerical solutions to the Poisson-Boltzmann equation (both linear and nonlinear form) for molecules of arbitrary shape and charge distribution.
Dirac - Fortran (and a bit of C) code for relativistic molecular calculations based on the Dirac-Coulomb Hamiltonian. Free for academic use.
404
Fast Newton-Raphson Torsion Angle Minimizer (FANTOM) - Calculates low-energy conformations of polypeptides and proteins, compatible with distance and dihedral angle constraints obtained typically from NMR experiments. Free for academics.
FSatom - Links to free software, primarily Fortran, for atomic scale simulations, including the topics of Molecular Dynamics/Force Fields, Tight binding, Quantum Chemistry: Hartree Fock/MP/CC/CI, Density Functional Pseudopotential/Pseudoprojector generators, Quantum Monte Carlo, and Many-Body Perturbation Theory (GW, Bethe-Salpether).
404
Gaussian 03 - Predicts the energies, molecular structures, and vibrational frequencies of molecular systems, along with numerous molecular properties derived from these basic computation types. It can be used to study molecules and reactions under a wide range of conditions, including both stable species and compounds which are difficult or impossible to observe experimentally such as short-lived intermediates and transition structures. [Commercial]
GDMA - Fortran 90 program by Andy Stone to carry out Distributed Multipole Analysis of wavefunctions calculated by the Gaussian system of programs, using the formatted checkpoint files that they produce. The result is a set of multipole moments at sites defined by the user (usually at the positions of the atomic nuclei) which, given an accurate wavefunction, provide an accurate description of the electrostatic field of the molecule. It is very fast, typically requiring only a few seconds of cpu time.
Gemini - F (Fortran 95 subset) program by Bob Charity to calculate the decay of a compound nucleus via the statistical model.
500
General Atomic and Molecular Electronic Structure System (GAMESS) - General ab-initio quantum chemistry package.
Meta Description: [ Official GAMESS Home Page. The General Atomic and Molecular Electronic Structure System is a freely availible general ab initio quantum chemistry package. Free graphics programs are also availible for downloading. ]
Graphatom - Fortran 90 program by Natalie Holzwarth to calculate the electronic energy and density for an atom using density functional theory. For a specified atomic configuration, the optimal electronic wavefuncitions are calculated numerically. Designed for student use.
404
MDynamix: A Molecular Dynamics Program - General purpose molecular dynamics Fortran 77 code for simulations of mixtures of either rigid or flexible molecules, interacting by AMBER-like force field in a periodic rectangular cell. In the case of flexible molecules the double time step algorithm is used.
MOLPRO - Ab-initio Fortran 90 programs for molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles.
Natural Bond Orbital (NBO) - Fortran 77 program to compute charges, bond types, hybrid directions, resonance weights, bond orders and other familiar valence descriptors. [Commercial]
NWChem - Computes the properties of molecular and periodic systems using standard quantum mechanical descriptions of the electronic wavefunction or density. In addition, NWChem has the capability to perform classical molecular dynamics and free energy simulations. In order to obtain NWChem, you must be a permanent faculty or staff member of the facility or institution you are associated with.
Oak Ridge Thermal Ellipsoid Plot (ORTEP) - Fortran 77 program for drawing crystal structure illustrations. Ball-and-stick type illustrations of a quality suitable for publication are produced with either spheres or thermal-motion probability ellipsoids, derived from anisotropic temperature factor parameters, on the atomic sites. The program also produces stereoscopic pairs of illustrations which aid in the visualization of complex arrangements of atoms and their correlated thermal motion patterns.
PHASES - Package of Fortran 77 programs to compute phase angles for diffraction data from macromolecular crystals.
404
PHOTO - Computes the total energy absorption cross section for the photodissociation of a diatomic molecule using Time-Dependent Quantum Dynamics.
Potential Energy Surfaces - By the research group of Professor George Schatz.
Potential Energy Surfaces - By N. Sathyamurthy.
Potential Energy Surfaces - by David Cappelletti.
Projector Augmented Wave (PAW) - The program atompaw generates projector and basis functions which are needed for performing electronic structure calculations based on the projector augmented wave (PAW) method. The pwpaw code is a plane wave implementation of the PAW method developed by Blochl for electronic structure calculations within the framework of density functional theory. By Natalie Holzwarth.
Quantum Chemistry Program Exchange - Most programs are in Fortran.
Quantum Chemisty - Codes by Kieran Lim for chemical dynamics, a vibrationally adiabatic impulsive dissociation model, Huckel orbital theory, calculation of gas-kinetic collision rate coefficients, and Monte Carlo quasiclassical trajectory simulation.
Quantum MagiC - Quantum Monte Carlo code, available on request, to solve the electronic, non-relativistic, clamped-nuclei Schrödinger equation. The current version performs variational Monte Carlo (VMC) and fixed-node diffusion Monte Carlo (DMC) computations of the energy and other properties of atoms and molecules.
Quantum Mechanics in Chemistry - Fortran code and documentation from the textbook by Jack Simons and Jeff Nichols.
Meta Description: [ The Computational Chemical Sciences group develops computational methods
and capabilities to advance understanding of complex chemical systems and predict their behavior. ]
404
Root Rational Fraction (RRF) - Program by Anthony Stone and Charles Wood intended primarily for the calculation of Wigner 3j, 6j and 9j symbols, which occur in the theory of angular momentum, and for performing elementary arithmetic with them.
Sheila - Fortran 77 program to calculate the kinematics for complex fragments emitted in fusion-like reactions.
Simple Hartree-Fock example - By Paul Stevenson, in Fortran 90.
Software for Mathematical Methods in Chemical Engineering - Codes from course by Eduardo Gómez Maqueo for studying the dependence of the solution of an equation on a parameter, ODE integration by Michelsen's method, COLSYS (spline collocation at Gaussian points using a B-spline basis), finite differences (Numerov's methods), orthogonal collocation, and finite elements.
TINKER Molecular Modeling Package - Complete and general package for molecular mechanics and dynamics, with some special features for biopolymers.
Tonto - Free package for doing theoretical chemistry calculations. Fortran 95 source files and the foo files used to generate them are provided. Foo is an object-oriented language created by the authors of the package.
WavePacket - Fortran 90 program by Burkhard Schmidt and collaborators to study quantum-mechanical and quantum-classical wavepacket propagation.
WIEN 2k - Fortran 90 code to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method, among the most accurate schemes for band structure calculations. [Commercial]
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