• 2392 Citations
  • 27 h-Index
1992 …2020

Research output per year

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Research Output

  • 2392 Citations
  • 27 h-Index
  • 85 Article
  • 2 Review 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

1 Citation (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

4 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

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

Vibrational properties and bonding analysis of copper hexacyanoferrate complexes in solid state

Mink, J., Stirling, A., Ojwang, D. O., Svensson, G., Mihály, J., Németh, C., Drees, M. & Hajba, L., May 28 2019, In : Applied Spectroscopy Reviews. 54, 5, p. 369-424 56 p.

Research output: Contribution to journalReview article

2 Citations (Scopus)
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)
7 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

22 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)

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

6 Citations (Scopus)

Rearrangements of Cycloalkenyl Aryl Ethers

Törincsi, M., Nagy, M., Bihari, T., Stirling, A., Kolonits, P. & Novák, L., Apr 1 2016, In : Molecules. 21, 4, 503.

Research output: Contribution to journalArticle

14 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

3 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

36 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

Challenges in modelling homogeneous catalysis: New answers from ab initio molecular dynamics to the controversy over the Wacker process

Stirling, A., Nair, N. N., Lledós, A. & Ujaque, G., Jul 21 2014, In : Chemical Society Reviews. 43, 14, p. 4940-4952 13 p.

Research output: Contribution to journalReview article

26 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)

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

21 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

7 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

61 Citations (Scopus)
108 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

26 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

56 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
83 Citations (Scopus)
175 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
95 Citations (Scopus)
262 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

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)
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

9 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)