Volume 139; Issue 9

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Theoretica Chimica Acta
Volume 139; Issue 9

Theoretica Chimica Acta

Volume 139; Issue 9

1

Insights into the mechanism and regiochemistry of the 1,3-dipolar cycloaddition reaction between benzaldehyde and diazomethane

Abbiche, K., Mohammad-Salim, H., Salah, M., Mazoir, N., Zeroual, A., El Alaoui El Abdallaoui, H., El Hammadi, A., Hilali, M., Abdallah, H. H., Hochlaf, M.

Journal:

Theoretica Chimica Acta

Year:

2020

File:

PDF, 3.12 MB

2020

2

Benchmark studies on protonated benzene (BZH+) and water (Wn, nâ=â1â6) clusters: a comparison of hybrid DFT with MP2/CBS and CCSD(T)/CBS methods

Maiyelvaganan, K. Rudharachari, Ravva, Mahesh Kumar, Prakash, Muthuramalingam, Subramanian, Venkatesan

Journal:

Theoretica Chimica Acta

Year:

2020

File:

PDF, 2.16 MB

2020

3

Searching for distinct classes of atomic and molecular states using convergence and separability criteria

LÃ³pez-Castillo, Alejandro

Journal:

Theoretica Chimica Acta

Year:

2020

File:

PDF, 1.06 MB

2020

4

Trans ligand effects on 195Pt NMR shielding constants of square planar Pt(II) complexes

Tsipis, Athanassios C.

Journal:

Theoretica Chimica Acta

Year:

2020

File:

PDF, 2.27 MB

2020

5

Calculation of dispersion interactions with the geminal-based ring Coupled Cluster Doubles method

MargÃ³csy, Ã., Szabados, Ã.

Journal:

Theoretica Chimica Acta

Year:

2020

File:

PDF, 1.13 MB

2020

6

Theoretical study of both low- and high-temperature $$\gamma $$-$${\text {Bi}}_{2}{\text {MoO}}_{6}$$ crystalline phases

NÃºÃ±ez-GonzÃ¡lez, R., AntÃºnez-GarcÃa, Joel, Posada-Amarillas, Alvaro, GalvÃ¡n, Donald H.

Journal:

Theoretica Chimica Acta

Year:

2020

File:

PDF, 2.07 MB

2020