Volume 1060

Computational and Theoretical Chemistry

Volume 1060

1

HAl(OH)2 molecular structures and reaction paths. Post-Hartree–Fock, DFT calculations and infrared spectroscopic

Añez, Rafael, Alejos, Paola, Sierraalta, Anibal

Journal:

Computational and Theoretical Chemistry

Year:

2015

Language:

english

File:

PDF, 1.32 MB

english, 2015

2

Secondary bonding networks in small (HgS)n clusters: A theoretical investigation

Cheng, Hui, Cheng, Longjiu

Journal:

Computational and Theoretical Chemistry

Year:

2015

Language:

english

File:

PDF, 1.90 MB

english, 2015

3

A new method for calculation of molecular hardness: A theoretical study

Kaya, Savaş, Kaya, Cemal

Journal:

Computational and Theoretical Chemistry

Year:

2015

Language:

english

File:

PDF, 384 KB

english, 2015

4

Quantum-chemical study of the Fe(NO)2 fragment in the cation of mononuclear nitrosyl iron complex [Fe(SC(NH2)2)2(NO)2]Сl·H2O

Emel’yanova, Nina S., Shmatko, Natal’ya Yu., Sanina, Nataliya A., Aldoshin, Sergey M.

Journal:

Computational and Theoretical Chemistry

Year:

2015

Language:

english

File:

PDF, 729 KB

english, 2015

5

A theoretical study on the encapsulation of halide anions by hexaprotonated form of aliphatic azacryptand 1,4,8,11,14,18,23,27-octaazabicyclo[9.9.9]nonacosane in both the gas phase and solution

Salehzadeh, Sadegh, Gholiee, Yasin

Journal:

Computational and Theoretical Chemistry

Year:

2015

Language:

english

File:

PDF, 2.01 MB

english, 2015

6

Comparative antioxidant potency and solvent polarity effects on HAT mechanisms of tocopherols

Bakhouche, Kahina, Dhaouadi, Zoubeida, Jaidane, Nejmeddine, Hammoutène, Dalila

Journal:

Computational and Theoretical Chemistry

Year:

2015

Language:

english

File:

PDF, 865 KB

english, 2015

7

A phenomenological use of benzene tip to probe aromaticity

Shee, Nirmal K., Datta, Dipankar

Journal:

Computational and Theoretical Chemistry

Year:

2015

Language:

english

File:

PDF, 1.31 MB

english, 2015

8

Assessing accuracy of exchange–correlation functionals for singlet–triplet excitations

Hanas, Martyna, Makowski, Marcin

Journal:

Computational and Theoretical Chemistry

Year:

2015

Language:

english

File:

PDF, 540 KB

english, 2015

9

Antioxidant activity of some phenolic aldehydes and their diimine derivatives: A DFT study

Borgohain, Romesh, Guha, Ankur Kanti, Pratihar, Sanjay, Handique, Jyotirekha G.

Journal:

Computational and Theoretical Chemistry

Year:

2015

Language:

english

File:

PDF, 731 KB

english, 2015

10

Reinvestigation of the aromaticity of mono- and polyphosphacyclopentadienide ions at the DFT level

Gupta, Raakhi, Maheshwari, Pooja, Kour, Manjinder

Journal:

Computational and Theoretical Chemistry

Year:

2015

Language:

english

File:

PDF, 772 KB

english, 2015

11

Editorial Board

Journal:

Computational and Theoretical Chemistry

Year:

2015

Language:

english

File:

PDF, 22 KB

english, 2015

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