• 2449 Citations
  • 28 h-Index
1992 …2020

Research output per year

If you made any changes in Pure these will be visible here soon.

Research Output

  • 2449 Citations
  • 28 h-Index
  • 85 Article
  • 2 Review article
Filter
Article
2020

Site-Selective Double and Tetracyclization Routes to Fused Polyheterocyclic Structures by Pd-Catalyzed Carbonylation Reactions

Pancrazzi, F., Sarti, N., Mazzeo, P. P., Bacchi, A., Carfagna, C., Mancuso, R., Gabriele, B., Costa, M., Stirling, A. & Della Ca', N., Feb 21 2020, In : Organic Letters. 22, 4, p. 1569-1574 6 p.

Research output: Contribution to journalArticle

2019
Open Access
1 Citation (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

5 Citations (Scopus)

Synthesis of Imidazolidin-2-ones and Imidazol-2-ones via Base-Catalyzed Intramolecular Hydroamidation of Propargylic Ureas under Ambient Conditions

Casnati, A., Perrone, A., Mazzeo, P. P., Bacchi, A., Mancuso, R., Gabriele, B., Maggi, R., Maestri, G., Motti, E., Stirling, A. & Ca, N. D., Mar 15 2019, In : Journal of Organic Chemistry. 84, 6, p. 3477-3490 14 p.

Research output: Contribution to journalArticle

7 Citations (Scopus)

Synthesis of Multifunctional Aryl(trifloxyalkenyl)iodonium Triflate Salts

Tóth, B. L., Béke, F., Egyed, O., Bényei, A., Stirling, A. & Novák, Z., May 24 2019, In : ACS Omega. 4, 5, p. 9188-9197 10 p.

Research output: Contribution to journalArticle

Open Access
3 Citations (Scopus)

The mechanism of monochloramine disproportionation under acidic conditions

Fehér, P. P., Purgel, M., Lengyel, A., Stirling, A. & Fábián, I., Jan 1 2019, In : Dalton Transactions. 48, 44, p. 16713-16721 9 p.

Research output: Contribution to journalArticle

Open Access
2018

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)
9 Citations (Scopus)
2017

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

24 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., 2017, In : New Journal of Chemistry. 41, 24, p. 14945-14953 9 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)

Study of Lewis acid accelerated palladium catalyzed C[sbnd]H activation

Tischler, O., Kovács, S., Érsek, G., Králl, P., Daru, J., Stirling, A. & Novák, Z., Jan 1 2017, In : Journal of Molecular Catalysis A: Chemical. 426, p. 444-450 7 p.

Research output: Contribution to journalArticle

6 Citations (Scopus)
2016

Prebiotic NH3 Formation: Insights from Simulations

Stirling, A., Rozgonyi, T., Krack, M. & Bernasconi, M., Feb 15 2016, In : Inorganic Chemistry. 55, 4, p. 1934-1939 6 p.

Research output: Contribution to journalArticle

8 Citations (Scopus)

Rearrangements of Cycloalkenyl Aryl Ethers

Törincsi, M., Nagy, M., Bihari, T., Stirling, A., Kolonits, P. & Novak, L., Apr 2016, In : Molecules. 21, 4, 503.

Research output: Contribution to journalArticle

15 Citations (Scopus)

The Distortive Nature of Temperature – A Symmetry Analysis

Tuvi-Arad, I. & Stirling, A., Nov 1 2016, In : Israel Journal of Chemistry. 56, 11-12, p. 1067-1075 9 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)
14 Citations (Scopus)
2015

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)

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

37 Citations (Scopus)

Pyrite in contact with supercritical water: the desolation of steam

Stirling, A., Rozgonyi, T., Krack, M. & Bernasconi, M., Jul 14 2015, In : Physical Chemistry Chemical Physics. 17, 26, p. 17375-17379 5 p.

Research output: Contribution to journalArticle

6 Citations (Scopus)
2014

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

10 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)

Out of cross-conjugation: The unexpected structure of tetrazinones

Bényei, A. C., Stirling, A., Bostai, B., Lrincz, K. & Kotschy, A., 2014, In : RSC Advances. 4, 88, p. 47762-47768 7 p.

Research output: Contribution to journalArticle

2013

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

8 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)

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)
112 Citations (Scopus)
2012

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)

The nature of [PdCl 2(C 2H 4)(H 2O)] as an active species in the Wacker process: New insights from Ab initio molecular dynamics simulations

Kovács, G., Stirling, A., Lledós, A. & Ujaque, G., Apr 27 2012, In : Chemistry - A European Journal. 18, 18, p. 5612-5619 8 p.

Research output: Contribution to journalArticle

20 Citations (Scopus)
2011

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)

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)

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

30 Citations (Scopus)
2010

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)

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

61 Citations (Scopus)

The wacker process: Inner- Or outer-sphere nucleophilic addition? New insights from Ab initio molecular dynamics

Comas-Vives, A., Stirling, A., Lledós, A. & Ujaque, G., Aug 2 2010, In : Chemistry - A European Journal. 16, 29, p. 8738-8747 10 p.

Research output: Contribution to journalArticle

41 Citations (Scopus)
2009
84 Citations (Scopus)
180 Citations (Scopus)

Pt(II)-ion hydration: Structural and vibrational characteristics from theory and experiment

Stirling, A., Bakó, I., Kocsis, L., Hajba, L. & Mink, J., Jul 9 2009, In : International Journal of Quantum Chemistry. 109, 11, p. 2591-2598 8 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)
2008
96 Citations (Scopus)
265 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

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

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

Research output: Contribution to journalArticle

51 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)
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)
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

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: Contribution to journalArticle

30 Citations (Scopus)