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1

Theoretical investigation of the N2O5 ⇌ NO2+NO3 equilibrium by density functional theory and ab initio calculations

Jitariu, Luminita C., Hirst, David M.

Journal:

Physical Chemistry Chemical Physics

Year:

2000

Language:

english

File:

PDF, 132 KB

english, 2000

2

Basis set and correlation effects in the calculation of accurate gas phase dimerization energies of two M+2 to give M2+4 (M = S, Se)

Jenkins, H. Donald B., Jitariu, Luminita C., Krossing, Ingo, Passmore, Jack, Suontamo, Reijo

Journal:

Journal of Computational Chemistry

Year:

2000

Language:

english

File:

PDF, 418 KB

english, 2000

3

An ab initio study of dimethyl sulfoxide and its adducts with H2O, HCl and OH−

Luminiţa C. Jitariu, Craig Wilson, David M. Hirst

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 442 KB

english, 1997

4

Thermal Rate Coefficients via Variational Transition State Theory for the Unimolecular Decomposition/Isomerization of 1-Pentyl Radical: Ab Initio and Direct Dynamics Calculations

Jitariu, Luminita C., Jones, Lee D., Robertson, Struan H., Pilling, Michael J., Hillier, Ian H.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 258 KB

english, 2003

5

Ab Initio Study of the Reaction of NO 3 with the OH Radical

Jitariu, Luminita C., Hirst, David M.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 167 KB

english, 1999

6

Master equation methods for multiple well systems: application to the 1-,2-pentyl system

Robertson, Struan H., Pilling, Michael J., Jitariu, Luminita C., Hillier, Ian H.

Journal:

Physical Chemistry Chemical Physics

Year:

2007

Language:

english

File:

PDF, 1.21 MB

english, 2007

7

Unimolecular decomposition of the n-C3H7 radical. Direct dynamics calculation of the thermal rate constant

Jitariu, Luminita C., Wang, Hong, Hillier, Ian H., Pilling, Michael J.

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 158 KB

english, 2001

8

Theoretical investigation of the potential energy surface for the reaction of NO3 with H

Jitariu, Luminita C., Hirst, David M.

Journal:

Physical Chemistry Chemical Physics

Year:

1999

Language:

english

File:

PDF, 124 KB

english, 1999

9

An ab initio study of the singlet potential-energy surface for the reaction of NO3 with HO2

Jitariu, Luminita C., Hirst, David M.

Journal:

Journal of the Chemical Society Faraday Transactions

Year:

1998

Language:

english

File:

PDF, 128 KB

english, 1998

10

The acidity of tert-butyl alcohol in near- and supercritical water: A polarizable continuum approach

Jitariu, Luminita C., Masters, Andrew J., Hillier, Ian H.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 378 KB

english, 2004