quantumbiochemistry.org
Software for computation chemistry
http://www.quantumbiochemistry.org/software.php
If you want to do quantum chemical calculations then you have to install the proper software. It is possible to set up a working system at a low price. Many commercially available personal computers are fast enough to do the job. Those computers that are designed to give top performance for computer games will be perfect for the calculations too. But you may not need the expensive graphic card. We used Wolfram Mathematica. There are many Linux distributions. If you plan to use Linux for quantum chemical ...
quantumbiochemistry.org
Chemical reactions in biology
http://www.quantumbiochemistry.org/applications/applications.php
Chemical reactions in biology. The Lewis acid-base principle allows us to understand most reactions between biological structures that scale between 10 and 0.1 nanometer. The presence and the properties of hydrogen bonds are often directly linked to the macroscopic properties of biological substances (e.g. hydrocarbons, proteins, nucleic acids). Hydrogen bonds often result in properties that have economical value. The UIPAC(1) recommended definition. Of hydrogen bond is:. The molecular electrostatic pote...
qchem.kaist.ac.kr
Y. Jung Group @ KAIST
http://qchem.kaist.ac.kr/professor.html
KAIST Graduate School of EEWS. Advanced Materials Simulations Group. Associate Professor, Graduate School of EEWS, KAIST. Adjunct Faculty in Chemistry and KI for NanoCentury). Email: ysjn at kaist.ac.kr. Ph D in Chemistry, UC Berkeley, (2005) (advisor: Martin Head-Gordon. MS in Chemistry, Iowa State University, (2001) (advisor: Mark Gordon. MS in Chemistry, Seoul National University (1999). BS in Oceanography, Seoul National University (1997). 201209 - present: Associate Professor, KAIST.
watoc.net
WATOC - Schroedinger
http://www.watoc.net/watoc.schroedinger.html
World Association of Theoretical and Computational Chemists. The WATOC Schrödinger medal is awarded each year to one outstanding theoretical and computational chemist. The medalist is selected by the Board. Through an electronic ballot. WATOC members can suggest candidates by email to the President. For the discovery and development of general methods of solving the Schrödinger equation of atoms and molecules. For his outstanding work on ab initio and density functional methods for large molecules. For h...
quantum-biochemistry.org
Chemical reactions in biology
http://www.quantum-biochemistry.org/applications/applications.php
Chemical reactions in biology. The Lewis acid-base principle allows us to understand most reactions between biological structures that scale between 10 and 0.1 nanometer. The presence and the properties of hydrogen bonds are often directly linked to the macroscopic properties of biological substances (e.g. hydrocarbons, proteins, nucleic acids). Hydrogen bonds often result in properties that have economical value. The UIPAC(1) recommended definition. Of hydrogen bond is:. The molecular electrostatic pote...
quantum-biochemistry.org
Software for computation chemistry
http://www.quantum-biochemistry.org/software.php
If you want to do quantum chemical calculations then you have to install the proper software. It is possible to set up a working system at a low price. Many commercially available personal computers are fast enough to do the job. Those computers that are designed to give top performance for computer games will be perfect for the calculations too. But you may not need the expensive graphic card. We used Wolfram Mathematica. There are many Linux distributions. If you plan to use Linux for quantum chemical ...
redandr.ca
PC GAMESS SCF Benchmark
http://www.redandr.ca/bench
PC GAMESS SCF Benchmark. According to Pople [ 1. And Schlegel [ 2. The cost of direct SCF scales with molecular size as N. And conventional SCF as N. Therefore, they advise to use only Direct SCF. Gaussian98W uses the Direct algorithm by default. However the GAMESS Manual [ 9. States: the direct approach always. Requires more CPU time. However, Granovsky [ 10. Says If it's possible to perform the desired calculations using conventional (not direct) methods - use them. Which statement is true? Zero 2-e in...
