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Volume 138; Issue 6
Main
Theoretica Chimica Acta
Volume 138; Issue 6
Theoretica Chimica Acta
Volume 138; Issue 6
1
Microsolvation of lithium–phosphorus double helix: a DFT study
Jana, Gourhari
,
Jha, Ruchi
,
Pan, Sudip
,
Chattaraj, Pratim Kumar
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 1.01 MB
Your tags:
english, 2019
2
New insights into Fe–H $$_{2}$$ 2 and Fe–H $$^{-}$$ - bonding of a [NiFe] hydrogenase mimic: a local vibrational mode study
Makoś, Małgorzata Z.
,
Freindorf, Marek
,
Sethio, Daniel
,
Kraka, Elfi
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 2.42 MB
Your tags:
english, 2019
3
The density response kernel, the Fukui function, and other response functions from the Kohn–Sham orbitals
Cedillo, Andrés
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 941 KB
Your tags:
english, 2019
4
Computational prediction of bioactivity scores and chemical reactivity properties of the Parasin I therapeutic peptide of marine origin through the calculation of global and local conceptual DFT descriptors
Flores-Holguín, Norma
,
Frau, Juan
,
Glossman-Mitnik, Daniel
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 926 KB
Your tags:
english, 2019
5
A theoretical research on intersystem crossing, radiative and nonradiative rates of cyclometalated platinum(II) complexes
Yang, Baozhu
,
Huang, Shuang
,
Luo, Shiping
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 1.41 MB
Your tags:
english, 2019
6
A partition function for atoms and bonds in molecules
Awad, Ibrahim E.
,
Poirier, Raymond A.
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 8.23 MB
Your tags:
english, 2019
7
Prediction of aqueous solubility by treatment of COSMO-RS data with empirical solubility equations: the roles of global orbital cut-off and COSMO solvent radius
Wahab, Olaide O.
,
Olasunkanmi, Lukman O.
,
Govender, Krishna K.
,
Govender, Penny P.
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 958 KB
Your tags:
english, 2019
8
Ab initio investigation of cationic water cluster (H2O) 13 + via particle swarm optimization algorithm
Wen, Yi-Ming
,
Zhang, Shuai-Kang
,
Hu, Cui-E
,
Cheng, Yan
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 2.51 MB
Your tags:
english, 2019
9
Unexpected molecular mechanism of trimethylsilyl bromide elimination from 2-(trimethylsilyloxy)-3-bromo-3-methyl-isoxazolidines
Kącka-Zych, Agnieszka
,
Jasiński, Radomir
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 1.21 MB
Your tags:
english, 2019
10
Microsolvation of lithium–phosphorus double helix: a DFT study
Jana, Gourhari
,
Jha, Ruchi
,
Pan, Sudip
,
Chattaraj, Pratim Kumar
Journal:
Theoretica Chimica Acta
Year:
2019
File:
PDF, 1.01 MB
Your tags:
2019
11
New insights into Fe–H $$_{2}$$ 2 and Fe–H $$^{-}$$ - bonding of a [NiFe] hydrogenase mimic: a local vibrational mode study
Makoś, Małgorzata Z.
,
Freindorf, Marek
,
Sethio, Daniel
,
Kraka, Elfi
Journal:
Theoretica Chimica Acta
Year:
2019
File:
PDF, 2.42 MB
Your tags:
2019
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