Volume 136; Issue 9

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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

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

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

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

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

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

english, 2017

7

Mechanistic insights into silver-catalyzed intramolecular aminofluorination of activated allene

Journal:

Theoretica Chimica Acta

Year:

2017

Language:

english

File:

PDF, 2.14 MB

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

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

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

english, 2017

11

About Lewis’s heritage: chemical interpretations and quantum chemistry

Journal:

Theoretica Chimica Acta

Year:

2017

Language:

english

File:

PDF, 646 KB

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

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

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

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

english, 2017