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Volume 139; Issue 7
Main
Theoretica Chimica Acta
Volume 139; Issue 7
Theoretica Chimica Acta
Volume 139; Issue 7
1
DFT benchmark study of the OâO bond dissociation energy in peroxides validated with high-level ab initio calculations
Carmona, Danilo J.
,
Jaque, Pablo
,
Vöhringer-Martinez, Esteban
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.81 MB
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2020
2
The investigation on ibuprofen methyl ester isomerization as a fundamental stage in the preparation of antipyretic medicine (R)-ibuprofen: a computational insight
Hadidi, Saba
,
Shiri, Farshad
,
Norouzibazaz, Mohammadsaleh
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.14 MB
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2020
3
Structure, stability and bonding features of AlnSim clusters
Rahma, Omklsoum M.
,
Chen, Hongshan
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.57 MB
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2020
4
On the chemical potential of the hydrogen atom
Fuentealba, P.
,
Cárdenas, C.
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 536 KB
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2020
5
Modeling of carbon nanospheres poly (9-vinylcarbazole) composites interaction: effect of diameter, distance and CNSs number
Ghnimi, M.
,
Mbarek, M.
,
Almoneef, M. M.
,
Ghalla, H.
,
Alimi, K.
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.16 MB
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2020
6
Intramolecular hydrogen-bonding effects on structural and electronic properties of pyrrole-phenylene derivatives: a DFT study
Janprapa, Nuttaporn
,
Vchirawongkwin, Viwat
,
Kritayakornupong, Chinapong
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 2.36 MB
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2020
7
An ab initio study of some hydrogen-bonded complexes of chloroform and bromoform: red-shifted or blue-shifted hydrogen bonds?
Ramasami, Ponnadurai
,
Ford, Thomas A.
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.35 MB
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2020
8
Relativistic effects on the energetic stability of $$\hbox {Pb}_5$$ clusters
Ferraro, Franklin
,
Zapata-Escobar, Andy D.
,
Maldonado, Alejandro F.
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.53 MB
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2020
9
Surface-dependent properties of α-Ag2WO4: a joint experimental and theoretical investigation
Laier, Leticia O.
,
Assis, Marcelo
,
Foggi, Camila C.
,
Gouveia, Amanda F.
,
Vergani, Carlos E.
,
Santana, LuÃs C. L.
,
Cavalcante, Laécio S.
,
Andrés, Juan
,
Longo, Elson
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.61 MB
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2020
10
Effects on the aromaticity and on the biradicaloid nature of acenes by the inclusion of a cyclobutadiene linkage
Milanez, Bruno D.
,
Chagas, Julio C. V.
,
Pinheiro Jr, Max
,
Aquino, Adelia J. A.
,
Lischka, Hans
,
Machado, Francisco B. C.
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.42 MB
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2020
11
A reinvestigation of the deceptively simple reaction of toluene with OH, and the fate of the benzyl radical: a combined thermodynamic and kinetic study on the competition between OH-addition and H-abstraction reactions
Salta, Zoi
,
Kosmas, Agnie M.
,
Segovia, Marc E.
,
Kieninger, Martina
,
Ventura, Oscar N.
,
Barone, Vincenzo
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.78 MB
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2020
12
Coordinationâs preference and electronic structure of N-heterocyclic carbeneâmonometallic complexes: DFT evaluation of Ï-bonding and Ï-backbonding interactions
Mokrane, Zahia
,
Zouchoune, Bachir
,
Zaiter, Abdallah
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.44 MB
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2020
13
A computational study of the ground and excited state acidities of synthetic analogs of red wine pyranoanthocyanins
Wang, Jing
,
Siddique, Farhan
,
Freitas, Adilson A.
,
Silva, Cassio P.
,
Silva, Gustavo T. M.
,
Quina, Frank H.
,
Lischka, Hans
,
Aquino, Adelia J. A.
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1007 KB
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2020
14
On the radicalar properties of graphene fragments: double-hybrid DFT and perturbation theory approaches
Salvador, Michele A.
,
Antonio, Felipe C. T.
,
da Silva, Gabriela D.
,
Bartoloni, Fernando H.
,
Orestes, Ednilsom
,
Coutinho-Neto, Mauricio D.
,
Homem-de-Mello, Paula
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.47 MB
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2020
15
Molecular hydration of carbohydrates: quantum chemical study of xylofuranoseâ(H2O)n clusters
Koli, Amol R.
,
Yeole, Sachin D.
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 572 KB
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2020
16
Effect of chitosan/albendazole nanocarriersâ solvation by molecular dynamics
da Silva Costa, Ana Carolina
,
Carvalho, Saulo Cardoso
,
de Farias Silva, Natália
,
do Nascimento-Júnior, Antônio Edilson Sousa
,
Cruz, Jorddy Neves
,
de Jesus Chaves Neto, Antônio Maia
,
do Socorro Bar
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 2.93 MB
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2020
17
The aromatic fullerene-like silicon cage with 12 Si5 pentagons stabilized by a V3 unit
Lu, Sheng-Jie
,
Wu, Yi-Fang
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.29 MB
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2020
18
W2SDD theory for computational thermochemistry: study of the addition of hydrogen halide to propene
Porto, Caio M.
,
Santana, Lucas C.
,
Morgon, Nelson H.
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 3.16 MB
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2020
19
A DFT study on the molecular mechanism of the conjugated nitroalkenes polymerization process initiated by selected unsaturated nucleophiles
KÄ cka-Zych, Agnieszka
,
JasiÅski, Radomir
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.95 MB
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2020
20
Characterization of charge transfer excited states in [2Feâ2S] ironâsulfur clusters using conventional configuration interaction techniques
Kubas, Adam
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.60 MB
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2020
21
Quantitative assessment of intramolecular hydrogen bonds in neutral histidine
Yannacone, Seth F.
,
Sethio, Daniel
,
Kraka, Elfi
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.21 MB
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2020
22
A molecular electron density theory study of the [3â+â2] cycloaddition reaction of 1,4-diphosphorinium-3-olates with methyl acrylate and methyl methacrylate
Hallooman, Dhanashree
,
RÃos-Gutiérrez, Mar
,
Rhyman, Lydia
,
Alswaidan, Ibrahim A.
,
Domingo, Luis R.
,
Ramasami, Ponnadurai
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.90 MB
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2020
23
Theoretical VCD response in the C-H stretching region of methyl α and β L-Fucopyranoside: a different behavior from monosaccharides
Moussi, Sofiane
,
Ouamerali, Ourida
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.82 MB
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2020
24
Effects of Cr doping in δ-MoN: structural, magnetic and spin transport properties
Yu, Jing
,
Wang, Keda
,
Qiao, Xiuli
,
Tian, Jun
,
Zhang, Guiling
,
Guo, Qi
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.23 MB
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2020
25
Correction to: On fractional charge in molecules and materials
Su, Haibin
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 332 KB
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2020
26
What is the nature of bonding in [Fe(CO)3(NO)]â and [Fe(CO)4]2â?
Gruden, Maja
,
Zlatar, Matija
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 834 KB
Your tags:
2020
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