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Volume 136; Issue 9
Main
Theoretica Chimica Acta
Volume 136; Issue 9
Theoretica Chimica Acta
Volume 136; Issue 9
1
Specificities of application of the supermolecule method to the calculation of reaction mechanisms in a protonodonor medium. Ethylene carbonate aminolysis in methanol
Zabalov, Maxim V.
,
Tiger, Roald P.
Journal:
Theoretica Chimica Acta
Year:
2017
Language:
english
File:
PDF, 864 KB
Your tags:
english, 2017
2
The CO2 dissociation mechanism on the small copper clusters—the influence of geometry
Klaja, Oskar
,
Szczygieł, Jerzy
,
Trawczyński, Janusz
,
Szyja, Bartłomiej M.
Journal:
Theoretica Chimica Acta
Year:
2017
Language:
english
File:
PDF, 1.49 MB
Your tags:
english, 2017
3
Charge transport, optical and nonlinear optical properties of $$\hbox {CF}_{3}$$ CF 3 -substituted acene compounds: a DFT study
Sahoo, Smruti Ranjan
,
Sahu, Sridhar
,
Sharma, Sagar
Journal:
Theoretica Chimica Acta
Year:
2017
Language:
english
File:
PDF, 5.53 MB
Your tags:
english, 2017
4
The comparative study on bulk-PtSe2 and 2D 1-Layer-PtSe2 under high pressure via first-principle calculations
Lei, Jin-Qiao
,
Liu, Ke
,
Huang, Sha
,
Zhou, Xiao-Lin
Journal:
Theoretica Chimica Acta
Year:
2017
Language:
english
File:
PDF, 3.96 MB
Your tags:
english, 2017
5
Electron sharing and localization in real space for the Mott transition from 1RDMFT periodic calculations
Baranov, Alexey I.
,
Martín Pendás, Ángel
Journal:
Theoretica Chimica Acta
Year:
2017
Language:
english
File:
PDF, 906 KB
Your tags:
english, 2017
6
Do fractionally incremented nuclear charges improve time-dependent density functional theory excitation energies as reliably as fractional orbital populations?
Komsa, Darya N.
,
Staroverov, Viktor N.
Journal:
Theoretica Chimica Acta
Year:
2017
Language:
english
File:
PDF, 882 KB
Your tags:
english, 2017
7
Mechanistic insights into silver-catalyzed intramolecular aminofluorination of activated allene
Xiang, Zhang
Journal:
Theoretica Chimica Acta
Year:
2017
Language:
english
File:
PDF, 2.14 MB
Your tags:
english, 2017
8
A molecular electron density theory study of [3 + 2] cycloaddition reactions of chiral azomethine ylides with β-nitrostyrene
Nasri, Lilia
,
Ríos-Gutiérrez, Mar
,
Nacereddine, Abdelmalek Khorief
,
Djerourou, Abdelhafid
,
Domingo, Luis R.
Journal:
Theoretica Chimica Acta
Year:
2017
Language:
english
File:
PDF, 1.98 MB
Your tags:
english, 2017
9
Is curcumin a good scavenger of reactive oxygen species? A computational investigation
Anjomshoa, Sima
,
Namazian, Mansoor
,
Noorbala, Mohammad R.
Journal:
Theoretica Chimica Acta
Year:
2017
Language:
english
File:
PDF, 743 KB
Your tags:
english, 2017
10
Scaling reducibility of metal oxides
Helali, Z.
,
Jedidi, A.
,
Syzgantseva, O. A.
,
Calatayud, M.
,
Minot, C.
Journal:
Theoretica Chimica Acta
Year:
2017
Language:
english
File:
PDF, 1.03 MB
Your tags:
english, 2017
11
About Lewis’s heritage: chemical interpretations and quantum chemistry
Silvi, Bernard
Journal:
Theoretica Chimica Acta
Year:
2017
Language:
english
File:
PDF, 646 KB
Your tags:
english, 2017
12
Effect of alloying on the catalytic properties of Pt–Ni bimetallic subnanoclusters: a theoretical investigation
Chi, Yuhua
,
Zhao, Lianming
,
Zhu, Houyu
,
Guo, Wenyue
Journal:
Theoretica Chimica Acta
Year:
2017
Language:
english
File:
PDF, 1.92 MB
Your tags:
english, 2017
13
Mechanistic insights into the γ-elimination reaction of l-methionine catalyzed by methionine γ-lyase (MGL)
Lin, Beibei
,
Tian, Ge
,
Liu, Yongjun
Journal:
Theoretica Chimica Acta
Year:
2017
Language:
english
File:
PDF, 2.14 MB
Your tags:
english, 2017
14
Substituent effects in cubane and hypercubane: a DFT and QTAIM study
Pichierri, Fabio
Journal:
Theoretica Chimica Acta
Year:
2017
Language:
english
File:
PDF, 1.44 MB
Your tags:
english, 2017
15
Erratum to: The comparative study on bulk-PtSe2 and 2D 1-Layer-PtSe2 under high pressure via first-principle calculations
Lei, Jin-Qiao
,
Liu, Ke
,
Huang, Sha
,
Zhou, Xiao-Lin
Journal:
Theoretica Chimica Acta
Year:
2017
Language:
english
File:
PDF, 521 KB
Your tags:
english, 2017
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