Theoretica Chimica Acta
| Abbreviation | Theoret. Chim. Acta |
| Journal Impact | 1.64 |
| ISSN | 0040-5744 |
The journal "Theoretica Chimica Acta" publishes research papers in all areas of theoretical chemistry, computational chemistry, and modeling, encompassing both fundamental and applied research. It particularly welcomes studies that cross vertical boundaries of specific chemical disciplines or horizontal boundaries involving structure, spectroscopy, synthesis, and dynamics. The journal is especially interested in papers that impact multiple chemical disciplines.
| Publication Information | Publisher: Springer Verlag，Publishing cycle: ，Journal Type: journal，Open Access Journals: No |
| Basic data | Year of publication: 1962，Proportion of original research papers: ，Self Citation Rate:， Gold OA Rate: |
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Standardized basis sets for high-level-correlated relativistic calculations of atomic and molecular electric properties in the spin-averaged Douglas-Kroll (no-pair) approximation I. Groups Ib and IIb
1996-8-1
A theoretical evaluation of steric and electronic effects on the structure of [OSO4 (NR3)] (NR3 = bulky chiral alkaloid derivative) complexes
1996-8-1
Electric properties of the water molecule in 1A1, 1B1, and 3B1 electronic states: Refined CASSCF and CASPT2 calculations
1996-8-1
Pseudo-point groups and chronality in enumeration of reaction pairs
1996-8-1
A theoretical determination of the electronic spectrum of Methylenecyclopropene
1996-9-1
A DFT study on the mechanism and selectivity of [3 + 2] cycloaddition reactions leading to pyrole[2,1-a] phthalazine compounds
2021-5
β-In2S3 for photovoltaic devices: investigation of the native point defects with ab initio first-principle calculations
2018-7
Theoretical investigation of the superoxide anion free radical elimination by quercetin–metal complexes
2018-5
Comparison of DFT, MP2/CBS, and CCSD(T)/CBS methods for a dual-level QM/MM Monte Carlo simulation approach calculating the free energy of activation of reactions in solution and “on water”: a case study
2017-5-13
Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin–orbit coupling effects
2017-4-12