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JCC
2002
14 years 9 months ago
2002
: Presented in the context of classical molecular mechanics and dynamics are multilevel summation methods for the fast calculation of energies/forces for pairwise interactions, whi...
JCC
2010
14 years 7 months ago
2010
: The minimum energy path (MEP) is an important reaction path concept of theoretical chemistry, and the nudged elastic band (NEB) method with its many facets is a central method to...
JCC
2008
14 years 8 months ago
2008
: An asynchronous implementation of the replica exchange method that addresses some of the limitations of conventional synchronous replica exchange implementations is presented. In...
JCC
2006
14 years 9 months ago
2006
: We present a computational protein design algorithm for finding low-energy sequences of fixed amino acid composition. The search algorithms used in protein design typically do no...
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JCC
2006
14 years 9 months ago
2006
![A theoretical study of thermal [1, 3]-sigmatropic rearrangements of 3-trimethylsilyl-1-pyrazoline: Concerted vs. stepwise mechan](https://www.sciweavers.org/files/imagecache/thumbnail/imagecache/a_theoretical_study_of_thermal_1_3_sigmatropic_rearrangements_of_3_trimethylsilyl_1_pyrazoline_concerted_vs_stepwise_mechanisms_JCC_2006.jpg "A theoretical study of thermal [1, 3]-sigmatropic rearrangements of 3-trimethylsilyl-1-pyrazoline: Concerted vs. stepwise mechan")
Abstract: Possible reaction mechanisms of 1,3-silyl and 1,3-hydrogen thermal rearrangements of trimethylsilyl-1pyrazoline and its model systems were theoretically explored using B3...