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MOPAC

MOPAC is a popular computer program used in computational chemistry. It is designed to implement semi-empirical quantum chemistry algorithms, and it… 
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ADF InfoAMPACAustin Model 1Compiler

Papers overview

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2011
2011
Molecular dynamics simulations and QM/MM studies of the reactivation by 2-PAM of tabun inhibited human acethylcolinesterase
A elucidacao das rotas de reativacao da acetilcolinesterase humana (HuAChE) inibida por organofosforados e de crucial importância… 
2005
2005
Thermochemical and kinetic analysis of the allyl radical with O2 reaction system
2003
2003
National Instruments Synchronization and Memory Core – a Modern Architecture for Mixed Signal Test
  • 2003
  • Corpus ID: 45993481
Highly Cited
2002
Highly Cited
2002
Methods for optimizing large molecules. Part III. An improved algorithm for geometry optimization using direct inversion in the iterative subspace (GDIIS)
The geometry optimization using direct inversion in the iterative subspace (GDIIS) has been implemented in a number of computer… 
1999
1999
Modeling of helix reversal defects in polytetrafluoroethylene: I. Force field development and molecular mechanics calculations
1999
1999
Growth mechanism of C28 (Td) fullerene: energetics and transition-state structures analysis
1997
1997
Semi-empirical studies on electronic structures of a boron-doped graphene layer — implications on the oxidation mechanism
1997
1997
Effect of boron on graphite oxidation — a theoretical study
Highly Cited
1993
Highly Cited
1993
Computing molecular electrostatic potentials with the PRISM algorithm
1989
1989
Example of the advantage of the BFGS geometry optimizer over the DFP
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