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1

Accurate theoretical spectroscopy of the lowest electronic states of CP radical

Abbiche, K., Marakchi, K., Komiha, N., Francisco, J.S., Linguerri, R., Hochlaf, M.

Journal:

Molecular Physics

Year:

2014

Language:

english

File:

PDF, 481 KB

english, 2014

2

Ab initio study of PN electronic states – a qualitative interpretation of the perturbation and predissociation effects on observed transitions

Abbiche, Khalid, Salah, Mohammed, Marakchi, Khadija, Kabbaj, Oum Keltoum, Komiha, Najia

Journal:

Molecular Physics

Year:

2014

Language:

english

File:

PDF, 749 KB

english, 2014

3

Stability of Van der Waals complexes of the greenhouse effect gases CH4 and SF6 with imidazole in gas mixtures containing CO2

Boussessi, R., Dalbouha, S., Timón, V., Komiha, N., Jaïdane, N., Senent, M.L.

Journal:

Computational and Theoretical Chemistry

Year:

2016

Language:

english

File:

PDF, 1.34 MB

english, 2016

4

ChemInform Abstract: Theoretical Studies on the 1,3-Dipolar Cycloaddition of Diphenylnitrilimine with Highly Fluorinated Dipolarophiles.

K. Marakchi, O. K. Kabbaj, N. Komiha, M. L. Chraibi

Journal:

Year:

2001

File:

PDF, 24 KB

2001

5

One-center expansion for pseudopotential matrix elements

M. Pelissier, N. Komiha, J. P. Daudey

Journal:

Journal of Computational Chemistry

Year:

1988

Language:

english

File:

PDF, 381 KB

english, 1988

6

The spin–orbit coupling in the bond formation region of the electronic ground states of , and

Isabelle Navizet, Gilberte Chambaud, Pavel Rosmus, Najia Komiha

Journal:

Chemical Physics

Year:

2006

Language:

english

File:

PDF, 229 KB

english, 2006

7

Electronic states of BP, BP+, BP−, B2P2, and

Roberto Linguerri, Najia Komiha, Rainer Oswald, Alexander Mitrushchenkov, Pavel Rosmus

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 273 KB

english, 2008

8

On the formation of S2O at low energies: An ab initio study

Isabelle Navizet, Najia Komiha, Roberto Linguerri, Gilberte Chambaud, Pavel Rosmus

Journal:

Chemical Physics Letters

Year:

2010

Language:

english

File:

PDF, 627 KB

english, 2010

9

The absorption wavelengths of sulfur chromophors of ultramarines calculated by time-dependent density functional theory

J. Fabian, N. Komiha, R. Linguerri, P. Rosmus

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2006

Language:

english

File:

PDF, 256 KB

english, 2006

10

Theoretical study of the electron attachment dissociation of methyl halides and freon molecules: CF3Cl, CF2Cl2, CFCl3

N. Komiha, O.K. Kabbaj, M. Lhamyani-Chraibi

Journal:

Journal of Fluorine Chemistry

Year:

2001

Language:

english

File:

PDF, 174 KB

english, 2001

11

Etude théorique des réactions de cycloaddition dipolaire-1,3 de la diphénylnitrilimine sur des dipolarophiles hautement fluorés

K. Marakchi, O.K. Kabbaj, N. Komiha, M.L. Chraı̈bi

Journal:

Journal of Fluorine Chemistry

Year:

2001

File:

PDF, 397 KB

2001

12

Etude théorique par la méthode DFT des structures non-classiques des systèmes X2H2F2 (X=Si, Ge, Sn)

A. Lahmidi, M. Hliwa, N. Komiha, O.K. Kabbaj

Journal:

Journal of Fluorine Chemistry

Year:

2002

File:

PDF, 259 KB

2002

13

Etude DFT du mécanisme des réactions de cycloaddition dipolaire-1,3 de la C,N-diphénylnitrone avec des dipolarophiles fluorés de type éthylénique et acétylénique

K. Marakchi, O.K. Kabbaj, N. Komiha

Journal:

Journal of Fluorine Chemistry

Year:

2002

File:

PDF, 276 KB

2002

14

Approche théorique de la cycloaddition dipolaire-1,3 sur des dipolarophiles fluorés

N Naji, K Marakchi, O.K Kabbaj, N Komiha, J Joffre, M Chraı̈bi, M Soufiaoui

Journal:

Journal of Fluorine Chemistry

Year:

1999

File:

PDF, 425 KB

1999

15

A density functional study of alizarin two of its isomers and its transition metals and rare-earth complexes

N Komiha, O.K Kabbaj, M Chraibi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 285 KB

english, 2002

16

Ab initio and DFT studies on the mechanism of the 1,3-dipolar cycloaddition reaction between nitrone and sulfonylethene chloride

K Marakchi, O Kabbaj, N Komiha, R Jalal, M Esseffar

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 253 KB

english, 2003

17

Réaction hétéro-Diels–Alder nitrosoalcènes avec le 2H-pyrrole approche expérimentale et théorique

Abderrahim Tahdi, Soumia Lafquih Titouani, Mohamed Soufiaoui, Najia Komiha, Oum Kaltoum Kabbaj, Salaheddine Hegazi, Ahmed Mazzah, Abdelhamid Eddaif

Journal:

Year:

2002

File:

PDF, 211 KB

2002

18

Etude ab initio des états excités de type Σ de OH−

N. Komiha, A. Elkaroini, M. Hliwa

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1991

File:

PDF, 484 KB

1991

19

Etude theorique des spectres photoelectronique et ultraviolet de l'anion CN−

N. Komiha, M. Lhamyani-Chraibi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1991

File:

PDF, 416 KB

1991

20

Détermination d'un potentiel du groupe PH3: test sur la molécule PH3-BH3 et sur les complexes metalliques (PH3)3Cu-BH4

H. Abouelmakarim, R. Ghailane, N. Komiha

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

File:

PDF, 673 KB

1993

21

Etude théorique de la dissociation de NO par attachement électronique — courbes de potential ab initio de différents états excités de NO−

R. Ghailane, N. Komiha, M. Chraibi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

File:

PDF, 460 KB

1993

22

Etude ab initio (SCF + IC) des états spectroscopiques et de l'affinité electronique des atomes de la deuxieme période B, C, N et F. détermination de bases d'orbitales atomiques

A. El Karoini, R. Ghailane, S. Jorio, N. Komiha, O.K. Kabbaj, M. Chraibi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

File:

PDF, 366 KB

1993

23

Journal of molecular structure (Theochem): Détermination d'un potentiel du groupe PH3: test sur la molécule PH3BH3 et sur les complexes metalliques (PH3)3CuBH4, 288 (1993) 261–271

H. Abouelmakarim, R. Ghailane, N. Komiha

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

File:

PDF, 74 KB

1995

24

Ab initio study of the predissociation processes of the ground and first excited states of N2O+. Potential curves of the lowest states of N2O+

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1994

Language:

english

File:

PDF, 488 KB

english, 1994

25

A representation of effective potentials of molecular fragments (NH3, PH3, AsH3): applications to AH3EH3 systems, where A is B, Al, Ga, In or Tl, and E is N, P or As

Z Sekkat, N Komiha, M Chraibi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 572 KB

english, 1995

26

Neonatal seizures associated with maternal hydroxyzine hydrochloride in late pregnancy

Raphaël Serreau, Meriem Komiha, Florence Blanc, François Guillot, Evelyne Jacqz-Aigrain

Journal:

Reproductive Toxicology

Year:

2005

Language:

english

File:

PDF, 103 KB

english, 2005

27

A theoretical investigation of the conformational aspects of aminophenols and of their complexation with BF2+ and ZnCl2

R Ghailane, K Marakchi, N Komiha, O.K Kabbaj, M Chraibi, N Habbadi, M Dartiguenave

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 588 KB

english, 2000

28

Molecular structure and vibrational study of diprotonated guanazolium using DFT calculations and FT-IR and FT-Raman spectroscopies

L. Guennoun, S. Zaydoun, J. El jastimi, K. Marakchi, N. Komiha, O.K. Kabbaj, A. El Hajji, F. Guédira

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2012

Language:

english

File:

PDF, 580 KB

english, 2012

29

Experimental and theoretical studies for mild steel corrosion inhibition in 1M HCl by two new benzothiazine derivatives

Ghailane, T., Balkhmima, R.A., Ghailane, R., Souizi, A., Touir, R., Ebn Touhami, M., Marakchi, K., Komiha, N.

Journal:

Corrosion Science

Year:

2013

Language:

english

File:

PDF, 933 KB

english, 2013

30

Erratum: Dipole moments and orientation polarizabilities of diatomic molecular ions for precision atomic mass measurement [Phys. Rev. A 75 , 012502 (2007)]

Cheng, Michelle, Brown, John M., Rosmus, Pavel, Linguerri, Roberto, Komiha, Najia, Myers, Edmund G.

Journal:

Physical Review A

Year:

2009

Language:

english

File:

PDF, 44 KB

english, 2009

31

DFT study of the mechanism and stereoselectivity of the 1,3-dipolar cycloaddition between pyrroline-1-oxide and methyl crotonate

MARAKCHI, KHADIJA, GHAILANE, RACHIDA, KABBAJ, OUM KALTOUM, KOMIHA, NAJIA

Journal:

Journal of Chemical Sciences

Year:

2014

Language:

english

File:

PDF, 885 KB

english, 2014

32

Dipole moments and orientation polarizabilities of diatomic molecular ions for precision atomic mass measurement

Cheng, Michelle, Brown, John M., Rosmus, Pavel, Linguerri, Roberto, Komiha, Najia, Myers, Edmund G.

Journal:

Physical Review A

Year:

2007

Language:

english

File:

PDF, 579 KB

english, 2007

33

On the stability of cubic phosphorus, P8

Trinquier, Georges, Daudey, Jean Pierre, Komiha, Najia

Journal:

Journal of the American Chemical Society

Year:

1985

Language:

english

File:

PDF, 394 KB

english, 1985

34

Solvation effects and stabilization of multicharged ions: a case study of ArmBeOq+ complexes

Linguerri, Roberto, Komiha, Najia, Hochlaf, Majdi

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.95 MB

english, 2012

35

Low lying quartet states in diacetylene, triacetylene and benzene radical cations

Komiha, N., Rosmus, P., Maier, J. P.

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 146 KB

english, 2007

36

Ab-initio potential energy curves of valence and Rydberg electronic states of the PO radical

Izzaouihda, Safia, Abou El Makarim, Hassna, Komiha, Najia, Lahmar, Souad, Ghalila, Hassen

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.51 MB

english, 2014

37

Low lying quartet states in diacetylene, triacetylene and benzene radical cations – ARTICLE WITHDRAWN

Komiha, N., Rosmus, P., Maier, J. P.

Journal:

Molecular Physics

Year:

2006

Language:

english

File:

PDF, 146 KB

english, 2006

38

Characterization of Zn q+ –imidazole (q = 0, 1, 2) organometallic complexes: DFT methods vs. standard and explicitly correlated post-Hartree–Fock methods

Boussouf, K., Boulmene, R., Prakash, M., Komiha, N., Taleb, M., Mogren Al-Mogren, M., Hochlaf, M.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.29 MB

english, 2015

39

Explicitly correlated interaction potential energy profile of imidazole + CO2 complex

Dalbouha, S., Prakash, M., Timón, V., Komiha, N., Hochlaf, M., Senent, M. L.

Journal:

Theoretica Chimica Acta

Year:

2015

Language:

english

File:

PDF, 939 KB

english, 2015

40

First-principle computations of rotational-vibrational transition probabilities

Rosmus, Pavel, Linguerri, Roberto, Komiha, Najia

Journal:

Molecular Physics

Year:

2008

Language:

english

File:

PDF, 841 KB

english, 2008

41

Theoretical spectroscopic characterization at low temperatures of methyl hydroperoxide and three S-analogs

Dalbouha, S., Senent, M. L., Komiha, N.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.70 MB

english, 2015

42

Diabatic research of resonant states in MO-CI calculations of negative ions

Komiha, N, Daudey, J P, Malrieu, J P

Journal:

Journal of Physics B Atomic and Molecular Physics

Year:

1987

Language:

english

File:

PDF, 1001 KB

english, 1987

43

Influence of the functionalization of imidazole on its CO2 uptake efficiency. A theoretical contribution

Salah, M., Marakchi, K., Dalbouha, S., Senent, M.L., Kabbaj, O.K., Komiha, N.

Journal:

Computational and Theoretical Chemistry

Year:

2015

Language:

english

File:

PDF, 993 KB

english, 2015

44

Electronic States of the Ultramarine Chromophore S 3-

Linguerri, Roberto, Komiha, Najia, Fabian, Jürgen, Rosmus, Pavel

Journal:

Zeitschrift für Physikalische Chemie

Year:

2008

Language:

english

File:

PDF, 369 KB

english, 2008

45

Structure, Spectroscopy, and Bonding within the Zn q + –Imidazole n ( q = 0, 1, 2; n = 1–4) Clusters and Implications for Zeolitic Imidazolate Frameworks and Zn–Enzymes

Boussouf, K., Khairat, T., Prakash, M., Komiha, N., Chambaud, G., Hochlaf, M.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 4.21 MB

english, 2015

46

On the Electronic States of S4+ and S4- Isomers

Sormova, Hanka, Linguerri, Roberto, Rosmus, Pavel, Fabian, Jürgen, Komiha, Najia

Journal:

Collection of Czechoslovak Chemical Communications

Year:

2007

Language:

english

File:

PDF, 180 KB

english, 2007

47

Adsorption of imidazole on Au(111) surface: Dispersion corrected density functional study

Izzaouihda, Safia, Mahjoubi, Khaled, Abbou El Makarim, Hassna, Komiha, Najia, Benoit, David M.

Journal:

Applied Surface Science

Year:

2016

Language:

english

File:

PDF, 868 KB

english, 2016

48

Ab Initio and DFT Studies on CO 2 Interacting with Zn q + -Imidazole ( q =0, 1, 2) Complexes: Prediction of Charge Transfer through σ- or π-Type Models

Boulmene, Reda, Boussouf, Karim, Prakash, Muthuramalingam, Komiha, Najia, Al-Mogren, Muneerah M., Hochlaf, Majdi

Journal:

Year:

2016

Language:

english

File:

PDF, 1.49 MB

english, 2016

49

Stability of Van der Waals Complexes of the Greenhouse Effect Gases NH3, SO2 and CO with Imidazole in Gas Mixtures Containing CO2

Dalbouha, S., Boussessi, R., Komiha, N., Jaïdane, N., Senent, M.L.

Journal:

Computational and Theoretical Chemistry

Year:

2016

Language:

english

File:

PDF, 966 KB

english, 2016

50

Structural and spectroscopic characterization of methyl isocyanate, methyl cyanate, methyl fulminate, and acetonitrile N-oxide using highly correlated ab initio methods

Dalbouha, S., Senent, M. L., Komiha, N., Domínguez-Gómez, R.

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 2.60 MB

english, 2016

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