Journal of Chemical Theory and Computation

Known as: J. Chem. Theory Comput., The Journal of Chemical Theory and Computation 
The Journal of Chemical Theory and Computation is a peer-reviewed scientific journal, established in 2005 by the American Chemical Society. It is… (More)
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Topic mentions per year

Topic mentions per year

2013-2017
01220132017

Papers overview

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2017
2017
Protein function is intrinsically related to structure and dynamic. Solution pH often has a dramatic impact on protein systems… (More)
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2017
2017
Cob[N]alamin, Cbl, is a macrocyclic complex (~ 200 atoms/molecule) composed of a cobalt atom of variable oxidation state (i.e… (More)
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2016
2016
ii To the ones I love iii ACKNOWLEDGMENTS I would like to thank my advisor, Dr. Michael J. Schnieders. He has been a wonderful… (More)
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2016
2016
A full implementation of analytical energy gradients for molecular and periodic systems is reported in the TURBOMOLE program… (More)
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2015
2015
The recently synthesized freestanding fouratom-thick double-layer sheet of ZnSe holds great promise as an ultraflexible and… (More)
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2013
2013
We present an improved version of the MSTor program package, which calculates partition functions and thermodynamic functions of… (More)
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