• 2416 Citations
  • 27 h-Index
1992 …2020

Research output per year

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Research Output

  • 2416 Citations
  • 27 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., Oct 1 1992, In : Journal of Macromolecular Science, Part A. 29, 10, p. 865-884 20 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)
1993

Complete assignment of vibrational spectra of 1,5-cyclooctadiene-a theoretical and experimental infrared and Raman study

Zhou, X., Pulay, P., Hargitai, R., Stirling, A. & Mink, J., Feb 1993, In : Spectrochimica Acta Part A: Molecular Spectroscopy. 49, 2, p. 257-270 14 p.

Research output: Contribution to journalArticle

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: Contribution to journalArticle

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: Contribution to journalArticle

2 Citations (Scopus)
1996

Effect of gas molecule affinities on CO2 separation from the CO2/N2 gas mixture using inorganic membranes as investigated by molecular dynamics simulation

Takaba, H., Mizukami, K., Kubo, M., Stirling, A. & Miyamoto, A., Dec 11 1996, In : Journal of Membrane Science. 121, 2, p. 251-259 9 p.

Research output: Contribution to journalArticle

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: Contribution to journalArticle

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: Contribution to journalArticle

48 Citations (Scopus)

The covalently bound N3O2 molecule: Two possible isomers

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

Research output: Contribution to journalArticle

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: Contribution to journalArticle

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., Oct 1997, In : Applied Surface Science. 119, 3-4, p. 318-320 3 p.

Research output: Contribution to journalArticle

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: Contribution to journalArticle

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: Contribution to journalArticle

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., May 23 1997, In : Journal of Molecular Catalysis A: Chemical. 119, 1-3, p. 35-44 10 p.

Research output: Contribution to journalArticle

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: Contribution to journalArticle

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., Sep 18 1997, In : Journal of Chemical Physics. 107, 11, p. 4416-4422 7 p.

Research output: Contribution to journalArticle

23 Citations (Scopus)

Molecular dynamics simulation for ultrafine gold particles deposited on metal oxides

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

Research output: Contribution to journalArticle

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., Oct 1997, In : Applied Surface Science. 119, 3-4, p. 346-350 5 p.

Research output: Contribution to journalArticle

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: Contribution to journalArticle

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., Sep 1997, In : Applied Surface Science. 119, 1-2, p. 103-106 4 p.

Research output: Contribution to journalArticle

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., Sep 1997, In : Applied Surface Science. 119, 1-2, p. 107-110 4 p.

Research output: Contribution to journalArticle

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: Contribution to journalArticle

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., Oct 8 1997, In : Surface Science. 387, 1-3, p. 59-68 10 p.

Research output: Contribution to journalArticle

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., Oct 1997, In : Applied Surface Science. 119, 3-4, p. 199-202 4 p.

Research output: Contribution to journalArticle

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., Mar 14 1997, In : Catalysis Today. 35, 1-2, p. 189-196 8 p.

Research output: Contribution to journalArticle

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: Contribution to journalArticle

10 Citations (Scopus)
1998

Can the FeCO bending be higher than the FeC stretching frequency in CO adducts of heme proteins?

Pápai, I., Stirling, A., Mink, J. & Nakamoto, K., May 8 1998, In : Chemical Physics Letters. 287, 5-6, p. 531-534 4 p.

Research output: Contribution to journalArticle

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: Contribution to journalArticle

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: Contribution to journalArticle

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: Contribution to journalArticle

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: Contribution to journalArticle

13 Citations (Scopus)
2002

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

Stirling, A. & Pasquarello, A., Jan 1 2002, In : Physical Review B - Condensed Matter and Materials Physics. 66, 24, p. 1-11 11 p.

Research output: Contribution to journalArticle

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: Contribution to journalArticle

45 Citations (Scopus)

Oxygen-transfer reactions between 3d transition metals and N2O and NO2

Stirling, A., Apr 17 2002, In : Journal of the American Chemical Society. 124, 15, p. 4058-4067 10 p.

Research output: Contribution to journalArticle

52 Citations (Scopus)
2003

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

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

Research output: Contribution to journalArticle

47 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

81 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: Contribution to journalArticle

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., Oct 18 2004, In : ChemPhysChem. 5, 10, p. 1558-1568 11 p.

Research output: Contribution to journalArticle

70 Citations (Scopus)
2005

An electronegativity-induced spin repulsion effect

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

Research output: Contribution to journalArticle

2 Citations (Scopus)

Modelling of paramagnetic trivalent silicon defect centres in amorphous silica and at Si-SiO2 interfaces

Stirling, A. & Pasquarello, A., Jun 1 2005, In : Journal of Physics Condensed Matter. 17, 21, p. S2099-S2113

Research output: Contribution to journalArticle

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., May 9 2005, In : Organometallics. 24, 10, p. 2533-2537 5 p.

Research output: Contribution to journalArticle

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: Contribution to journalArticle

5 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., Jun 12 2006, In : ChemPhysChem. 7, 6, p. 1229-1234 6 p.

Research output: Contribution to journalArticle

50 Citations (Scopus)
2007

Defective pyrite (100) surface: An ab initio study

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

Research output: Contribution to journalArticle

32 Citations (Scopus)

Design and application of a novel IR emission liquid cell

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

Research output: Contribution to journalArticle

2008
95 Citations (Scopus)
263 Citations (Scopus)
2009
83 Citations (Scopus)
178 Citations (Scopus)