• 2436 Citations
  • 28 h-Index
1992 …2020

Research output per year

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Research Output

  • 2436 Citations
  • 28 h-Index
  • 85 Article
  • 2 Review article
1992

Study of thermo- and photooxidation of head-to-tail and head-to-head polystyrene films

Iring, M., Szesztay, M. & Stirling, A., okt. 1 1992, In : Journal of Macromolecular Science, Part A. 29, 10, p. 865-884 20 p.

Research output: Article

5 Citations (Scopus)
1993
9 Citations (Scopus)
1994

Density functional study of nitrogen oxides

Stirling, A., Pápai, I., Mink, J. & Salahub, D. R., jan. 1 1994, In : The Journal of Chemical Physics. 100, 4, p. 2910-2923 14 p.

Research output: Article

144 Citations (Scopus)
48 Citations (Scopus)
1995

Aluminum reflow behavior in via-hole filling investigated by molecular dynamics simulation and computer graphics

Yamauchi, R., Endou, A., Katagiri, M., Kubo, M., Stirling, A., Miyamoto, A. & Ohta, T., dec. 1995, In : Japanese Journal of Applied Physics. 34, 12, p. 6842-6845 4 p.

Research output: Article

2 Citations (Scopus)
1996
33 Citations (Scopus)

Molecular dynamics simulation of traction fluid molecules under EHL condition

Yamano, H., Shiota, K., Miura, R., Katagiri, M., Kubo, M., Stirling, A., Broclawik, E., Miyamoto, A. & Tsubouchi, T., aug. 1 1996, In : Thin Solid Films. 281-282, 1-2, p. 598-601 4 p.

Research output: Article

22 Citations (Scopus)

Raman intensities from Kohn-Sham calculations

Stirling, A., jan. 1 1996, In : Journal of Chemical Physics. 104, 4, p. 1254-1262 9 p.

Research output: Article

48 Citations (Scopus)

The covalently bound N3O2 molecule: Two possible isomers

Pápai, I. & Stirling, A., ápr. 26 1996, In : Chemical Physics Letters. 253, 1-2, p. 196-200 5 p.

Research output: Article

13 Citations (Scopus)

The distribution of framework aluminum atoms and extraframework exchanged cations in faujasite as studied by molecular dynamics, NMR simulation, neutron diffraction simulation and computer graphics

Himei, H., Yamadaya, M., Oumi, Y., Kubo, M., Stirling, A., Vetrivel, R., Broclawik, E. & Miyamoto, A., jan. 1 1996, In : Microporous Materials. 7, 5, p. 235-242 8 p.

Research output: Article

16 Citations (Scopus)
1997

Adsorption of NO on rhodium and palladium clusters: A density functional study

Endou, A., Yamauchi, R., Kubo, M., Stirling, A. & Miyamoto, A., okt. 1997, In : Applied Surface Science. 119, 3-4, p. 318-320 3 p.

Research output: Article

18 Citations (Scopus)

Atomic control of layer-by-layer epitaxial growth on Molecular-dynamics simulations

Kubo, M., Oumi, Y., Miura, R., Stirling, A., Miyamoto, A., Kawasaki, M., Yoshimoto, M. & Koinuma, H., jan. 1 1997, In : Physical Review B - Condensed Matter and Materials Physics. 56, 20, p. 13535-13542 8 p.

Research output: Article

38 Citations (Scopus)

Atomistic mechanism of the adsorption of CFCs in zeolite as investigated by Monte Carlo simulation

Mizukami, K., Takaba, H., Oumi, Y., Katagiri, M., Kubo, M., Stirling, A., Broclawik, E., Miyamoto, A., Kobayashi, S., Kushiyama, S. & Mizuno, K., jan. 1 1997, In : Studies in Surface Science and Catalysis. 105 C, p. 1811-1818 8 p.

Research output: Article

8 Citations (Scopus)

Electronic structure and adsorption properties of precious metals and their oxides: Density functional calculations

Broclawik, E., Haber, J., Endou, A., Stirling, A., Yamauchi, R., Kubo, M. & Miyamoto, A., máj. 23 1997, In : Journal of Molecular Catalysis A: Chemical. 119, 1-3, p. 35-44 10 p.

Research output: Article

33 Citations (Scopus)

Grand canonical Monte Carlo simulation of the adsorption of CO 2 on silicalite and NaZSM-5

Hirotani, A., Mizukami, K., Miura, R., Takaba, H., Miya, T., Fahmi, A., Stirling, A., Kubo, M. & Miyamoto, A., nov. 1997, In : Applied Surface Science. 120, 1-2, p. 81-84 4 p.

Research output: Article

93 Citations (Scopus)

Layer-by-layer homoepitaxial growth process of MgO(001) as investigated by molecular dynamics, density functional theory, and computer graphics

Kubo, M., Oumi, Y., Miura, R., Fahmi, A., Stirling, A., Miyamoto, A., Kawasaki, M., Yoshimoto, M. & Koinuma, H., szept. 18 1997, In : Journal of Chemical Physics. 107, 11, p. 4416-4422 7 p.

Research output: Article

23 Citations (Scopus)

Molecular dynamics simulation for ultrafine gold particles deposited on metal oxides

Kubo, M., Stirling, A., Miura, R., Yamauchi, R. & Miyamoto, A., ápr. 25 1997, In : Catalysis Today. 36, 1, p. 143-151 9 p.

Research output: Article

9 Citations (Scopus)

Molecular dynamics simulation of metal porphyrin complex encapsulated in zeolite

Sato, T., Sugao, K., Oumi, Y., Vetrivel, R., Chatterjee, M., Chatterjee, A., Kubo, M., Stirling, A., Fahmi, A. & Miyamoto, A., okt. 1997, In : Applied Surface Science. 119, 3-4, p. 346-350 5 p.

Research output: Article

1 Citation (Scopus)

Molecular dynamics study of epitaxial growth and cluster formation on MgO(001)

Kubo, M., Oumi, Y., Miura, R., Stirling, A. & Miyamoto, A., dec. 1 1997, In : AIChE Journal. 43, 11 A, p. 2765-2772 8 p.

Research output: Article

4 Citations (Scopus)

NO 2 adsorption on ion exchanged ZSM-5: A density functional study

Kanougi, T., Furukawa, K. I., Yamadaya, M., Oumi, Y., Kubo, M., Stirling, A., Fahmi, A. & Miyamoto, A., szept. 1997, In : Applied Surface Science. 119, 1-2, p. 103-106 4 p.

Research output: Article

11 Citations (Scopus)

Periodic density functional studies on Mg(H) x -doped GaN semiconductor

Stirling, A., Tsujimichi, K., Kanougi, T., Endou, A., Miura, R., Kubo, M., Miyamoto, A., Iyechika, Y. & Maeda, T., szept. 1997, In : Applied Surface Science. 119, 1-2, p. 107-110 4 p.

Research output: Article

Quantum chemical investigation of reactants in selective reduction of NOx on ion exchanged ZSM-5

Yamadaya, M., Himei, H., Kanougi, T., Oumi, Y., Kubo, M., Stirling, A., Vetrivel, R., Broclawik, E. & Miyamoto, A., jan. 1 1997, In : Studies in Surface Science and Catalysis. 105 B, p. 1485-1492 8 p.

Research output: Article

8 Citations (Scopus)

Quantum chemical study on SiO desorption from a Si(111) surface

Endou, A., Stirling, A., Yamauchi, R., Broclawik, E., Kubo, M., Miyamoto, A., Nakamura, K. G. & Kitajima, M., okt. 8 1997, In : Surface Science. 387, 1-3, p. 59-68 10 p.

Research output: Article

9 Citations (Scopus)

Structure of TiO 2 surfaces: A molecular dynamics study

Yin, X., Miura, R., Endou, A., Gunji, I., Yamauchi, R., Kubo, M., Stirling, A., Fahmi, A. & Miyamoto, A., okt. 1997, In : Applied Surface Science. 119, 3-4, p. 199-202 4 p.

Research output: Article

14 Citations (Scopus)

The role of the multi-body interaction in the de-NOx process on solid catalysts investigated by density functional method

Yamadaya, M., Stirling, A., Himei, H., Kubo, M., Vetrivel, R., Broclawik, E. & Miyamoto, A., márc. 14 1997, In : Catalysis Today. 35, 1-2, p. 189-196 8 p.

Research output: Article

1 Citation (Scopus)

The structure and electronic characteristics of metallosilicates with ZSM-5 structure

Oumi, Y., Yamadaya, M., Kanougi, T., Kubo, M., Stirling, A., Vetrivel, R., Broclawik, E. & Miyamoto, A., dec. 1 1997, In : Catalysis Letters. 45, 1-2, p. 21-26 6 p.

Research output: Article

10 Citations (Scopus)
1998
12 Citations (Scopus)

Layer-by-layer heteroepitaxial growth process of a BaO layer on SrTiO3(001) as investigated by molecular dynamics

Kubo, M., Oumi, Y., Miura, R., Stirling, A., Miyamoto, A., Kawasaki, M., Yoshimoto, M. & Koinuma, H., dec. 1 1998, In : Journal of Chemical Physics. 109, 20, p. 9148-9154 7 p.

Research output: Article

10 Citations (Scopus)

Molecular dynamics simulation on a layer-by-layer homoepitaxial growth process of SrTiO3(001)

Kubo, M., Oumi, Y., Miura, R., Stirling, A., Miyamoto, A., Kawasaki, M., Yoshimoto, M. & Koinuma, H., dec. 1 1998, In : Journal of Chemical Physics. 109, 19, p. 8601-8606 6 p.

Research output: Article

10 Citations (Scopus)
35 Citations (Scopus)

Theoretical calculations on the reactions of NO 2 with Sc, Ti and V

Stirling, A., dec. 11 1998, In : Chemical Physics Letters. 298, 1-3, p. 101-106 6 p.

Research output: Article

5 Citations (Scopus)
1999

FTIR spectra of thiophene in Ar and N2 matrices. Co-condensation with Cu and CO

Cesaro, S. N., Dobos, S. & Stirling, A., dec. 1 1999, In : Vibrational Spectroscopy. 20, 1, p. 59-67 9 p.

Research output: Article

13 Citations (Scopus)
2002
1 Citation (Scopus)

First-principles modeling of paramagnetic Si dangling-bond defects in amorphous SiO2

Stirling, A. & Pasquarello, A., dec. 15 2002, In : Physical Review B - Condensed Matter and Materials Physics. 66, 24, p. 2452011-24520111 22068101 p., 245201.

Research output: Article

45 Citations (Scopus)
53 Citations (Scopus)
2003

Ab initio simulation of H2S adsorption on the (100) surface of pyrite

Stirling, A., Bernasconi, M. & Parrinello, M., szept. 1 2003, In : Journal of Chemical Physics. 119, 9, p. 4934-4939 6 p.

Research output: Article

47 Citations (Scopus)

Ab initio simulation of water interaction with the (100) surface of pyrite

Stirling, A., Bernasconi, M. & Parrinello, M., máj. 15 2003, In : Journal of Chemical Physics. 118, 19, p. 8917-8926 10 p.

Research output: Article

82 Citations (Scopus)

Metal insertion route of the Ni + CO2 → NiO + CO reaction

Hannachi, Y., Mascetti, J., Stirling, A. & Pápai, I., aug. 28 2003, In : Journal of Physical Chemistry A. 107, 34, p. 6708-6713 6 p.

Research output: Article

30 Citations (Scopus)
2004

Azulene-to-naphthalene rearrangement: The Car-Parrinello metadynamics method explores various reaction mechanisms

Stirling, A., Iannuzzi, M., Laio, A. & Parrinello, M., okt. 18 2004, In : ChemPhysChem. 5, 10, p. 1558-1568 11 p.

Research output: Article

70 Citations (Scopus)
2005

An electronegativity-induced spin repulsion effect

Stirling, A. & Pasquarello, A., szept. 22 2005, In : Journal of Physical Chemistry A. 109, 37, p. 8385-8390 6 p.

Research output: Article

2 Citations (Scopus)
10 Citations (Scopus)

β-Lactone synthesis from epoxide and CO: Reaction mechanism revisited

Stirling, A., Iannuzzi, M., Parrinello, M., Molnar, F., Bernhart, V. & Luinstra, G. A., máj. 9 2005, In : Organometallics. 24, 10, p. 2533-2537 5 p.

Research output: Article

39 Citations (Scopus)
2006

Ab initio exploration of rearrangement reactions: Intramolecular hydrogen scrambling processes in acetone

Cucinotta, C. S., Ruini, A., Catellani, A. & Stirling, A., dec. 28 2006, In : Journal of Physical Chemistry A. 110, 51, p. 14013-14017 5 p.

Research output: Article

6 Citations (Scopus)

Ab initio molecular dynamics study of the keto-enol tautomerism of acetone in solution

Cucinotta, C. S., Ruini, A., Catellani, A. & Stirling, A., jún. 12 2006, In : ChemPhysChem. 7, 6, p. 1229-1234 6 p.

Research output: Article

50 Citations (Scopus)
2007

Defective pyrite (100) surface: An ab initio study

Stirling, A., Bernasconi, M. & Parrinello, M., ápr. 10 2007, In : Physical Review B - Condensed Matter and Materials Physics. 75, 16, 165406.

Research output: Article

32 Citations (Scopus)

Design and application of a novel IR emission liquid cell

Stirling, A., Sumegi, L., Laszlo-Hedvig, Z. & Mink, J., máj. 21 2007, In : Oxidation Communications. 30, 1, p. 215-220 6 p.

Research output: Article

2008
96 Citations (Scopus)
2009
84 Citations (Scopus)
179 Citations (Scopus)