For more than 50 years, TCA has published high-quality papers in all fields of theoretical chemistry, computational chemistry, and modeling. The journal continues to be a premier forum both for fundamental studies as well as applications. In many cases, theorists and computational chemists have special concerns which reach either across the vertical borders of the special disciplines in chemistry or else across the horizontal borders of structure, spectra, synthesis, and dynamics. TCA is especially interested in such papers that impact upon multiple chemical disciplines.
Theoretical Chemistry Accounts
Description
Identifiers
ISSN | 1432-881X |
e-ISSN | 1432-2234 |
DOI | 10.1007/214.1432-2234 |
Publisher
Springer Berlin Heidelberg
Additional information
Data set: Springer
Articles
Theoretical Chemistry Accounts > 2020 > 139 > 1 > 1-12
Hydrogen abstraction from dimethyl ether (DME) by nitric dioxide (NO2) has been considered to be very sensitive to the DME ignition behavior. Thermal rate coefficients for the reaction of DME with NO2 are computed by employing the multi-structural canonical variational transition-state theory with multidimensional tunneling (MS-CVT/MT) at temperatures from 200 to 3000 K. The B2PLYP/TZVP theoretical...
Theoretical Chemistry Accounts > 2020 > 139 > 1 > 1-14
The SNAr mechanism invoked in this work concerned the substitution reaction of the methoxy group by a secondary amine on the 2-methoxy-5-nitrothiophene and 2-methoxy-3,5-dinitrothiophene molecules. We performed theoretical DFT and TD-DFT calculations. It was examined by theoretical DFT calculations. The hypothesis of a zwitterion formation during the kinetically determining step has been confirmed...
Theoretical Chemistry Accounts > 2020 > 139 > 1 > 1-10
This paper addresses an assessment of the performance of a large set of exchange-correlation functionals in the description of hydrogen bonding within the interacting quantum atoms (IQA) energy partition. Specifically, we performed IQA analyses over a series of small water clusters $$(\hbox {H}_{2}\hbox {O})_{{n}}$$ (H2O)n with $$n \le 6$$ n≤6 . Apart from LDA-like approximations, all the considered...