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1

Ab initio molecular orbital and RRKM calculations of the thermal decomposition of CH2BrO radical

Evangelos Drougas, Agnie M Kosmas

Journal:

Chemical Physics

Year:

2004

Language:

english

File:

PDF, 210 KB

english, 2004

2

Computational Studies of (HlO3) Isomers and the HO2 + IO Reaction Pathways

Evangelos Drougas, Agnie M. Kosmas

Journal:

Year:

2005

File:

PDF, 8 KB

2005

3

The (Lb)S1 ← S0 transition of phenylpropyne and phenylacetylene: an experimental and ab initio study

John G. Philis, Evangelos Drougas, Agnie M. Kosmas

Journal:

Chemical Physics

Year:

2004

Language:

english

File:

PDF, 414 KB

english, 2004

4

Computational studies on the thermal decomposition and isomerization of CHBr2O radical

Evangelos Drougas, Agnie M. Kosmas

Journal:

Chemical Physics

Year:

2005

Language:

english

File:

PDF, 393 KB

english, 2005

5

The conformational potential energy surface of IOONO and the isomerization and decomposition processes

Demetrios K. Papayannis, Agnie M. Kosmas

Journal:

Chemical Physics

Year:

2005

Language:

english

File:

PDF, 222 KB

english, 2005

6

Hydrolysis by phospholipase D of phospholipids in solution state or adsorbed on a silica matrix

Despoina Pantazi, Evangelos Drougas, Benoit Loppinet, Constantinos Tellis, Agnie M. Kosmas, Marilena E. Lekka

Journal:

Chemistry and Physics of Lipids

Year:

2006

Language:

english

File:

PDF, 326 KB

english, 2006

7

Theoretical characterization of the reactions CH3XCH2O2 + NO (X = O, S)

Agnie Mylona Kosmas, Stavroula Liaska, Antonija Lesar

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 820 KB

english, 2011

8

Theoretical study of the thermal decomposition and isomerization of α-bromoethoxy radicals

Evangelos Drougas, Agnie M. Kosmas

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 222 KB

english, 2003

9

Quantum mechanical characterization of (INO3) isomers

Demetrios K. Papayannis, Agnie M. Kosmas

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 314 KB

english, 2004

10

Quantum mechanical investigation of the reaction CHClBr + O(3P)

Evangelos Drougas, Agnie M. Kosmas

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 205 KB

english, 2006

11

Theoretical investigation of the mechanism of the reaction IO + NO → I + NO2

Demetrios K. Papayannis, Agnie M. Kosmas

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 397 KB

english, 2006

12

Theoretical characterization of halogenated methylperoxy nitrites CXnY3−nOONO (X, Y = H, F, Cl)

Antonija Lesar, Zoi Salta, Saša Kovačič, Agnie M. Kosmas

Journal:

Chemical Physics Letters

Year:

2007

Language:

english

File:

PDF, 258 KB

english, 2007

13

Quantum mechanical studies of CH3OF decomposition pathways

Evangelos Drougas, Agnie M Kosmas, Sigrid D Peyerimhoff

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 105 KB

english, 2004

14

Quantum mechanical analysis of decomposition pathways of chloromethyl hypochlorite

Filothei Anagnostou, Evangelos Drougas, Agnie M. Kosmas

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 370 KB

english, 2005

15

Ab initio study of the structure of aniline in the S1 and S2 ππ* states

Evangelos Drougas, John G. Philis, Agnie M. Kosmas

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2006

Language:

english

File:

PDF, 116 KB

english, 2006

16

A computational study of ethyl chloride conversion reactions catalyzed by acidic zeolites

Demetrios K. Papayannis, Agnie Mylona Kosmas

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2010

Language:

english

File:

PDF, 775 KB

english, 2010

17

A quantum mechanical study of the structure, vibrational spectra and relative energetics of XOOI, XIO2 and XOIO (X=Cl, Br, I) isomers

Demetrios K. Papayannis, Vasilios S. Melissas, Agnie M. Kosmas

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 86 KB

english, 2001

18

A quantum mechanical study of IOX (X = Cl, Br, I) isomers

Demetrios K Papayannis, Vasilios S Melissas, Agnie M Kosmas

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 80 KB

english, 2002

19

Quantum mechanical and kinetic studies of the reaction of methyl radicals with molecular bromine

Evangelos Drougas, Demetrios K. Papayannis, Agnie M. Kosmas

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 254 KB

english, 2003

20

Structural and relative stability studies of IOOX peroxides (X=Cl, Br, I) and their isomers

Vasilios S. Melissas, Demetrios K. Papayannis, Agnie M. Kosmas

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 107 KB

english, 2003

21

Ab initio and RRKM calculations for the decomposition channels of CH3OBr and BrCH2OH

Demetrios K. Papayannis, Evangelos Drougas, Agnie M. Kosmas

Journal:

Chemical Physics

Year:

2002

Language:

english

File:

PDF, 228 KB

english, 2002

22

Quantum mechanical studies of isomeric and conformeric structures of methyl-chloro-peroxide

Evangelos Drougas, Agnie M. Kosmas

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 97 KB

english, 2004

23

On the transition to the power law dependence of stiff and flexible macromolecules

Marios K. Kosmas, Agni M. Kosmas

Journal:

Year:

1993

Language:

english

File:

PDF, 177 KB

english, 1993

24

A computational investigation of the atmospheric reaction CH3O2 + ClO

Agnie M. Kosmas, Evangelos Drougas

Journal:

Chemical Physics

Year:

2009

Language:

english

File:

PDF, 226 KB

english, 2009

25

Structural and heat of formation studies of halogenated methyl hydro-peroxides

Agnie M. Kosmas, Christos Mpellos, Zoi Salta, Evangelos Drougas

Journal:

Chemical Physics

Year:

2010

Language:

english

File:

PDF, 365 KB

english, 2010

26

Quantum mechanical investigation of the charge transfer molecular complexes of methimazole with I2, IBr and ICl

Demetrios K. Papayannis, Agnie Mylona Kosmas

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 240 KB

english, 2008

27

Ab initio calculations for (BrO)2 system and quasiclassical dynamics study of BrO self-reaction

Demetrios Papayannis, Agnie M. Kosmas, Vasilios S. Melissas

Journal:

Chemical Physics

Year:

1999

Language:

english

File:

PDF, 883 KB

english, 1999

28

Quantum Mechanical and Rice−Ramsperger−Kassel−Marcus Investigation of the Thermal Unimolecular Decomposition of CF2BrO and CF2ClO Radicals

Drougas, Evangelos, Kosmas, Agnie M., Jalbout, Abraham F.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 268 KB

english, 2004

29

The quantum mechanical description of normal valent and multivalent iodine in the polyoxides of the type IOnX, X=H, CH3, n = 1, 2, 3

Agnie M. Kosmas, Evangelos Drougas

Journal:

Computational Materials Science

Year:

2007

Language:

english

File:

PDF, 111 KB

english, 2007

30

Quantum Mechanical Studies of CH 3 ClO 3 Isomers and the CH 3 O 2 +ClO Reaction Pathways

Drougas, Evangelos, Jalbout, Abraham F., Kosmas, Agnie M.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 86 KB

english, 2003

31

Computational investigation of the peroxy radicals CH3S(O)nOO and the peroxynitrates CH3S(O)nOONO2 (n = 0, 1, 2)

Zoi Salta, Agnie M. Kosmas, Antonija Lesar

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 490 KB

english, 2012

32

Theoretical enthalpies of formation and structural characterisation of halogenated nitromethanes and isomeric halomethyl nitrites

Kosmas, Agnie Mylona, Ntivas, Aristeidis, Liaska, Stavroula, Papayannis, Demetrios K.

Journal:

Chemical Papers

Year:

2012

Language:

english

File:

PDF, 201 KB

english, 2012

33

Synthesis, Structural Characterization, and Computational Studies of Novel Diiodine Adducts with the Heterocyclic Thioamides N -Methylbenzothiazole-2-thione and Benzimidazole-2-thione: Implications with the Mechanism of Action of Antithyroid Drugs

Corban, Ghada J., Hadjikakou, Sotiris K., Hadjiliadis, Nick, Kubicki, Maciej, Tiekink, Edward R. T., Butler, Ian S., Drougas, Evangelos, Kosmas, Agnie M.

Journal:

Inorganic Chemistry

Year:

2005

Language:

english

File:

PDF, 198 KB

english, 2005

34

A computational study of the water-catalyzed reaction of chlonitromethane with the OH radical

Kosmas, Agnie M., Papayannis, Demetrios K., Tsiaras, Evangelos

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 556 KB

english, 2013

35

Theoretical Study on the Mechanism of the Reaction of CF 3 S with NO 2

Lesar, Antonija, Kosmas, Agnie M.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.37 MB

english, 2010

36

Theoretical adsorption enthalpies of alkyl chlorides in acidic zeolite catalysts

Papayannis, Demetrios K., Kosmas, Agnie M.

Journal:

Reaction Kinetics, Mechanisms and Catalysis

Year:

2014

Language:

english

File:

PDF, 399 KB

english, 2014

37

Effect of Halogenation on the Mechanism of the Atmospheric Reactions between Methylperoxy Radicals and NO. A computational Study

Kosmas, Agnie M., Salta, Zoi, Lesar, Antonija

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 522 KB

english, 2009

38

Quantum Mechanical Studies on the BrO + ClO Reaction †

Papayannis, Demetrios K., Kosmas, Agnie M., Melissas, Vasilios S.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 72 KB

english, 2001

39

Ab Initio Characterization of (CH 3 IO 3 ) Isomers and the CH 3 O 2 + IO Reaction Pathways

Drougas, Evangelos, Kosmas, Agnie M.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 209 KB

english, 2007

40

Computational characterisation of the charge-transfer and T-shaped molecular complexes of N -methyl imidazoline-2-thione and N -methyl imidazolidine-2-thione with the dihalogens Br 2 and I 2

Kosmas, Agnie Mylona, Papayannis, Demetrios K.

Journal:

Molecular Simulation

Year:

2010

Language:

english

File:

PDF, 200 KB

english, 2010

41

Quantum Mechanical Investigation of the Atmospheric Reaction CH 3 O 2 + NO

Lesar, Antonija, Hodošček, Milan, Drougas, Evangelos, Kosmas, Agnie M.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 237 KB

english, 2006

42

Computational Studies of (HIO 3 ) Isomers and the HO 2 + IO Reaction Pathways

Drougas, Evangelos, Kosmas, Agnie M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 139 KB

english, 2005

43

Quantum Mechanical and Kinetic Studies of the Reaction of Methyl Radicals with Chlorine Molecules

Drougas, Evangelos, Papayannis, Demetrios K., Kosmas, Agnie M.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 126 KB

english, 2002

44

Dynamics of the OH + Cl 2 → HOCl + Cl Reaction: Ab Initio Investigation and Quasiclassical Trajectory Calculations of Reaction Selectivity

Melissas, Vasilios S., Drougas, Evangelos, Bakalbassis, Evangelos G., Kosmas, Agnie M.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 118 KB

english, 2000

45

Quasi-classical trajectory study of the initial collision energy dependence of the O(3P)+ I2 reaction and thermal rate constant calculations

Kosmas, Agnie M.

Journal:

Journal of the Chemical Society Faraday Transactions

Year:

1991

Language:

english

File:

PDF, 622 KB

english, 1991

46

Quantum mechanical studies of methyl bromoperoxide isomers and the CH3O?+?BrO reaction

Papayannis, Demetrios K., Melissas, Vasilios S., Kosmas, Agnie M.

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 253 KB

english, 2003

47

Electron-transfer mechanism between excited alkali metals and halogen molecules

Kosmas, Agni M.

Journal:

Journal of the Chemical Society Faraday Transactions 2

Year:

1987

Language:

english

File:

PDF, 635 KB

english, 1987

48

Dynamical trajectory study of the reaction O(3P)+ Cl2? OCl + Cl

Kosmas, Agnie M.

Journal:

Journal of the Chemical Society Faraday Transactions

Year:

1993

Language:

english

File:

PDF, 716 KB

english, 1993

49

Quasiclassical trajectory studies on the gas-phase BrO self-reaction

Papayannis, Demetrios K, Kosmas, Agnie M

Journal:

Canadian Journal of Chemistry

Year:

2001

Language:

english

File:

PDF, 445 KB

english, 2001

50

Trajectory study of the effect of energy barrier location on the energy disposal for the reaction O( 3P ) + Cl 2 → OCl + Cl

Kosmas, Agnie M.

Journal:

Canadian Journal of Chemistry

Year:

1994

Language:

english

File:

PDF, 427 KB

english, 1994

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