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Volume 139; Issue 8
Main
Theoretica Chimica Acta
Volume 139; Issue 8
Theoretica Chimica Acta
Volume 139; Issue 8
1
Accurate atomic electron affinities calculated by using anionic Gaussian basis sets
Costa-Amaral, Rafael
,
Tello, Ana C. M.
,
Comar, Moacyr
,
da Silva, Albérico Borges Ferreira
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.67 MB
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2020
2
Analyzing the NâH+â¦Ï interactions of protonated tryptophan and phenylalkylamines using QTAIM, NCI, and NBO
Rodrigues-Oliveira, André F.
,
Batista, Patrick R.
,
Ducati, Lucas C.
,
Correra, Thiago C.
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.85 MB
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2020
3
Excited states for hydrogen ion molecule confined by a prolate spheroidal boxes: variational approach
de Oliveira Batael, Hugo
,
Drigo Filho, Elso
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 966 KB
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2020
4
The formation of H···X hydrogen bond, C···X carbon-halide or Si···X tetrel bonds on the silylene-halogen dimers (Xâ=âF or Cl): intermolecular strength, molecular orbital interactions and prediction of covalency
de Oliveira, Boaz Galdino
,
Zabardasti, Abedien
,
do Rego, Danilo Guimarães
,
Pour, Mohsen Mohammad
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 2.38 MB
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2020
5
Molecular modeling of MCPA herbicide adsorption by goethite (110) surface in dependence of pH
Georgieva, Ivelina
,
Kersten, Michael
,
Tunega, Daniel
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 2.44 MB
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2020
6
Computer-designed melatonin derivatives: potent peroxyl radical scavengers with no pro-oxidant behavior
Castañeda-Arriaga, Romina
,
Pérez-González, Adriana
,
Reina, Miguel
,
Galano, Annia
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.61 MB
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2020
7
A DFT/TDDFT and QTAIM based investigation of the titanium-doped Boron-38 cluster
Chopra, Siddheshwar
,
Lu, Tian
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.40 MB
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2020
8
Heats of formation for aluminium compounds with EnAt1 and EnAt2
de Souza Silva, Cleuton
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 474 KB
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2020
9
Photochemical activation of carbon dioxide in Mg+(CO2)(H2O)0,1
Pascher, Tobias F.
,
Barwa, Erik
,
van der Linde, Christian
,
Beyer, Martin K.
,
OnÄák, Milan
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 2.71 MB
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2020
10
Photoionization of pyrrole from the $$B_2$$ state: a computational study on the effects of Rydbergâvalence mixing
Ponzi, Aurora
,
Sapunar, Marin
,
DoÅ¡liÄ, NaÄa
,
Decleva, Piero
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.07 MB
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2020
11
1,3-Dipolar cycloaddition reaction of indoles with tosyl azide, subsequent dehydroaromatization and ring-opening cascade: a computational study
Akuamoah, Daniel Aboagye
,
Opoku, Ernest
,
Tia, Richard
,
Adei, Evans
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.70 MB
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2020
12
Three-center two-electron bonds in the boranes B2H6 and B3H8â from the quantum interference perspective
de Sousa, David Wilian Oliveira
,
Nascimento, Marco Antonio Chaer
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.60 MB
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2020
13
Theoretical investigation on the non-covalent interactions of acetaminophen complex in different solvents: study of the enhancing effect of the cationâÏ interaction on the intramolecular hydrogen bond
Mohammadi, Marziyeh
,
Khanmohammadi, Azadeh
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.09 MB
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2020
14
A theoretical study on water-assisted excited state double proton transfer process in substituted 2,7-diazaindole-H2O complex
Fang, Hua
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.67 MB
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2020
15
Revisiting immiscibility through DFT chemical descriptors
Vigneresse, Jean-Louis
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.10 MB
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2020
16
Effects of nitrogen atoms on the stability and reactivity of tricyclic boracarbenes by DFT
Abedini, Nastaran
,
Kassaee, Mohamad Z.
,
Cummings, P. T.
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.91 MB
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2020
17
Spectroscopic properties of diatomic molecules CdI and CsCd: ab initio calculations
Kozáková, Silvia
,
Äernušák, Ivan
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 2.02 MB
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2020
18
Impact of low-cost methods in the description of excimer and exciplex formation: pyreneâpyrene and pyreneânaphthalene case studies
do Casal, Mariana T.
,
Cardozo, Thiago M.
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.44 MB
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2020
19
Favipiravir tautomerism: a theoretical insight
Antonov, Liudmil
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 737 KB
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2020
20
DFT study of VOC pollutants catalyzed by optimal MoxOy: exploration of reaction mechanism of CH3R (R=CHO, CH2OH)â+âMoO2
Gao, Xiaozhen
,
Pang, Yu
,
Yang, Jing
,
Yang, Xiaochun
,
Shen, Yulong
,
Li, Lina
,
Meng, Xiangjun
,
Gong, Xiaoli
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 10.94 MB
Your tags:
2020
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