Computational and Theoretical Chemistry
ISSN: 2210-271X
Datasets associated with articles published in Computational and Theoretical Chemistry
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- Data for: An energy decomposition analysis approach to the rotational barriers of amides and thioamidesInput and output files for CMOEDA analysis of rotational barriers in amides and thioamides.
- Data for: A theoretical study of the dication P$_2^{2+}$Results of MRCI computations on electronic states of the dicationic diphoshoros
- Data for: The possible low-energy isomers of OHn(H2O)4 (n=0, ±1) via particle swarm optimization algorithm: ab initio studyThe outcomes and input of Gaussian 09
- Data for: Generalizing energy decomposition analysis to response properties to inform structure-property relationsMolecular structures and data analysis for generalized energy decomposition analysis (gEDA) of static polarizability for thiophene
- Data for: Theoretical study on the isomerization process of retinal in gas and aqueous phaseThe file contains the starting structure of the molecule, the spectrogram file and the image, etc.
- Data for: Molecular Dynamics of The Interaction of L-Tryptophan with Polypyrrole oligomersThe structures (PDB files) and coordinates ( PFS files) were generated from topologies and initial force field parameters obtained from the Protein Data Bank (RCSB)[11] for L-Trp used in all simulations and the pyrrole monomer used in simulation A. For the (Py)n oligomers in simulations B, C, and D, the structures, topologies, and force field parameters were obtained from the Swiss Institute of Bioinformatics[12] The initial orientation was attained with Swiss.pdb Viewer. CHARMM force fields were used all throughout [13–16]