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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… 
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Related topics

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Ab initio quantum chemistry methodsImplicit solvationInternational Journal of Quantum ChemistryJournal of Computational Chemistry

Broader (1)

Computational chemistry

Papers overview

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2017
2017
I ) Bond Cleavage Mediated by Cob [ N ] alamin
Cob[N]alamin, Cbl, is a macrocyclic complex (~ 200 atoms/molecule) composed of a cobalt atom of variable oxidation state (i.e… 
2016
2016
A fragment-based embedded approach for periodic systems and enhanced weak-pair treatment of molecular LCCSD, both based on direct-local-ring-CCD
In the course of this work a new and enhanced weak pair treatment for local coupled cluster (LCC) methods and a fragment-based… 
2015
2015
Theory and Applications of Quantum Monte Carlo
With the development of peta-scale computers and exa-scale only a few years away, the quantum Monte Carlo (QMC) method, with… 
2015
2015
Rise of Indian Science-A Bibliometric Analysis
Accounts of Chemical Research 173 13 28,669 1,859 166.7 143 ACS Nano 344 38 21,718 2,469 63.1 65.0 Analytical Chemistry 1,334 38… 
2014
2014
A short & sweet story of CHO
The solid state nuclear magnetic resonance (SSNMR) study of nearly intact plant cell walls along with the computational study of… 
2014
2014
Enabling Computational Technologies for the Accurate Prediction/Description of Molecular Interactions in Condensed Phases
Abstract : We developed and applied models to compute accurately the molecular interactions between a mobile or stationary phase… 
2013
2013
Theoretical calculations of the magnetic properties of inorganic molecules.
The original research in this thesis is by Simon Jonathan Bennie for the degree of Doctor of Philosophy in 2013 in the subject of… 
2013
2013
Embedding parameters in ab initio theory to develop well-controlled approximations based on molecular similarity
A means to take advantage of molecular similarity to lower the computational cost of electronic structure theory is proposed, in… 
2013
2013
Preface to the ESPA-2012 special issue
This issue of Theoretical Chemistry Accounts contains a recollection of some of the work presented and discussed at the 8th… 
2012
2012
Quantum Mechanical Simulations of Defect Dynamics in DNA and Model Systems
In dieser Arbeit wurde die Dynamik von elektronischen Defekten untersucht, die in DNA durch die Einwirkung von UV Strahlung oder… 
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