• 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
Article

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)

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)

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)

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)

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)

Are there atomic orbitals in a molecule?

Mayer, I., Bakó, I. & Stirling, A., Nov 17 2011, In : Journal of Physical Chemistry A. 115, 45, p. 12733-12737 5 p.

Research output: Contribution to journalArticle

9 Citations (Scopus)

Aromaticity on the fly: Cyclic transition state stabilization at finite temperature

Rozgonyi, T., Bartók-Pártay, A. & Stirling, A., Jan 21 2010, In : Journal of Physical Chemistry A. 114, 2, p. 1207-1211 5 p.

Research output: Contribution to journalArticle

12 Citations (Scopus)

Assessing Hypervalency in Iodanes

Stirling, A., Feb 1 2018, In : Chemistry - A European Journal. 24, 7, p. 1709-1713 5 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)
Open Access
1 Citation (Scopus)

Association of frustrated phosphine-borane pairs in toluene: Molecular dynamics simulations

Bakó, I., Stirling, A., Bálint, S. & Pápai, I., Aug 14 2012, In : Dalton Transactions. 41, 30, p. 9023-9025 3 p.

Research output: Contribution to journalArticle

35 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)

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)

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)

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)
95 Citations (Scopus)

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)

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)

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

9 Citations (Scopus)

DFT study of oxidation states on pyrite surface sites

Rozgonyi, T. & Stirling, A., Apr 9 2015, In : Journal of Physical Chemistry C. 119, 14, p. 7704-7710 7 p.

Research output: Contribution to journalArticle

17 Citations (Scopus)

Direct ortho-Trifluoroethylation of Aromatic Ureas by Palladium Catalyzed C-H activation: A Missing Piece of Aromatic Substitutions

Kovács, S., Tóth, B. L., Borsik, G., Bihari, T., May, N. V., Stirling, A. & Novák, Z., Jan 1 2017, In : Advanced Synthesis and Catalysis. 359, 3, p. 527-532 6 p.

Research output: Contribution to journalArticle

23 Citations (Scopus)

Divided saddle theory: A new idea for rate constant calculation

Daru, J. & Stirling, A., Mar 11 2014, In : Journal of chemical theory and computation. 10, 3, p. 1121-1127 7 p.

Research output: Contribution to journalArticle

9 Citations (Scopus)

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)

Effect of temperature and substitution on cope rearrangement: A symmetry perspective

Tuvi-Arad, I., Rozgonyi, T. & Stirling, A., Dec 5 2013, In : Journal of Physical Chemistry A. 117, 48, p. 12726-12733 8 p.

Research output: Contribution to journalArticle

7 Citations (Scopus)

Efficient direct 2,2,2-trifluoroethylation of indoles via C-H functionalization

Tolnai, G. L., Székely, A., Makó, Z., Gáti, T., Daru, J., Bihari, T., Stirling, A. & Novák, Z., Mar 14 2015, In : Chemical Communications. 51, 21, p. 4488-4491 4 p.

Research output: Contribution to journalArticle

36 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)

Enantioselective synthesis of substituted α-aminophosphonates catalysed by d-glucose-based crown ethers: Pursuit of the origin of stereoselectivity

Pham, S. T., Rapi, Z., Bakó, P., Petneházy, I., Stirling, A. & Jászay, Z., Jan 1 2017, In : New Journal of Chemistry. 41, 24, p. 14945-14953 9 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)

Extracting chemical information from plane wave calculations by a 3D 'fuzzy atoms' analysis

Bakó, I., Stirling, A., Seitsonen, A. P. & Mayer, I., Mar 20 2013, In : Chemical Physics Letters. 563, p. 97-101 5 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)

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)

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)

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)

H2CO3 forms via HCO3- in water

Stirling, A. & Pápai, I., Dec 23 2010, In : Journal of Physical Chemistry B. 114, 50, p. 16854-16859 6 p.

Research output: Contribution to journalArticle

57 Citations (Scopus)

HCO 3- formation from CO2 at high pH: Ab initio molecular dynamics study

Stirling, A., Dec 15 2011, In : Journal of Physical Chemistry B. 115, 49, p. 14683-14687 5 p.

Research output: Contribution to journalArticle

24 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)

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)

Mechanism of Heterolytic Hydrogen Splitting by Frustrated Lewis Pairs: Comparison of Static and Dynamic Models

Daru, J., Bakó, I., Stirling, A. & Pápai, I., Jul 5 2019, In : ACS Catalysis. 9, 7, p. 6049-6057 9 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)
83 Citations (Scopus)

Mechanism of the Pechmann reaction: A theoretical study

Daru, J. & Stirling, A., Nov 4 2011, In : Journal of Organic Chemistry. 76, 21, p. 8749-8755 7 p.

Research output: Contribution to journalArticle

27 Citations (Scopus)

Mechanistic study of silver-mediated furan formation by oxidative coupling

Daru, J., Benda, Z., Póti, Á., Novák, Z. & Stirling, A., Nov 1 2014, In : Chemistry - A European Journal. 20, 47, p. 15395-15400 6 p.

Research output: Contribution to journalArticle

23 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)

Mild palladium-catalyzed oxidative direct ortho-C-H acylation of anilides under aqueous conditions

Szabõ, F., Daru, J., Simkõ, D., Nagy, T. Z., Stirling, A. & Novák, Z., Mar 11 2013, In : Advanced Synthesis and Catalysis. 355, 4, p. 685-691 7 p.

Research output: Contribution to journalArticle

62 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)

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 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)

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)