| Doped graphene as a material for oxygen reduction reaction in hydrogen fuel cells: a computational study M Kaukonen, AV Krasheninnikov, E Kauppinen, RM Nieminen ACS catalysis 3 (2), 159-165, 2013 | 115 | 2013 |
| Influence of the [2Fe]H Subcluster Environment on the Properties of Key Intermediates in the Catalytic Cycle of [FeFe] Hydrogenases: Hints for the Rational Design … M Bruschi, C Greco, M Kaukonen, P Fantucci, U Ryde, L De Gioia Angewandte Chemie 121 (19), 3555-3558, 2009 | 109 | 2009 |
| Core level binding energies of functionalized and defective graphene T Susi, M Kaukonen, P Havu, MP Ljungberg, P Ayala, EI Kauppinen Beilstein journal of nanotechnology 5 (1), 121-132, 2014 | 82 | 2014 |
| A molecular dynamics study of N-incorporation into carbon systems: doping, diamond growth and nitride formation T Frauenheim, G Jungnickel, P Sitch, M Kaukonen, F Weich, J Widany, ... Diamond and related materials 7 (2-5), 348-355, 1998 | 74 | 1998 |
| QM/MM− PBSA method to estimate free energies for reactions in proteins M Kaukonen, P Soderhjelm, J Heimdal, U Ryde The Journal of Physical Chemistry B 112 (39), 12537-12548, 2008 | 69 | 2008 |
| Atomic-scale modeling of the ion-beam-induced growth of amorphous carbon M Kaukonen, RM Nieminen Physical Review B 61 (4), 2806, 2000 | 65 | 2000 |
| Tin-vacancy acceptor levels in electron-irradiated n-type silicon AN Larsen, JJ Goubet, P Mejlholm, JS Christensen, M Fanciulli, ... Physical Review B 62 (7), 4535, 2000 | 59 | 2000 |
| Effect of N and B doping on the growth of CVD diamond (100): H (2× 1) surfaces M Kaukonen, PK Sitch, G Jungnickel, RM Nieminen, S Pöykkö, D Porezag, ... Physical Review B 57 (16), 9965, 1998 | 57 | 1998 |
| On the origin of oxygen reduction reaction at nitrogen-doped carbon nanotubes: a computational study M Kaukonen, R Kujala, E Kauppinen The Journal of Physical Chemistry C 116 (1), 632-636, 2012 | 52 | 2012 |
| Proton transfer at metal sites in proteins studied by quantum mechanical free-energy perturbations M Kaukonen, P Söderhjelm, J Heimdal, U Ryde Journal of Chemical Theory and Computation 4 (6), 985-1001, 2008 | 51 | 2008 |
| Nanoindentation of silicon surfaces: Molecular-dynamics simulations of atomic force microscopy R Astala, M Kaukonen, RM Nieminen, T Heine Physical review B 61 (4), 2973, 2000 | 50 | 2000 |
| Lennard‐Jones parameters for small diameter carbon nanotubes and water for molecular mechanics simulations from van der Waals density functional calculations M Kaukonen, A Gulans, P Havu, E Kauppinen Journal of Computational Chemistry 33 (6), 652-658, 2012 | 49 | 2012 |
| Structures of thermal double donors in silicon M Pesola, YJ Lee, J von Boehm, M Kaukonen, RM Nieminen Physical Review Letters 84 (23), 5343, 2000 | 46 | 2000 |
| Nitrogen doping of amorphous carbon surfaces M Kaukonen, RM Nieminen, S Pöykkö, AP Seitsonen Physical review letters 83 (25), 5346, 1999 | 44 | 1999 |
| Insights into functions of the H channel of cytochrome c oxidase from atomistic molecular dynamics simulations V Sharma, PG Jambrina, M Kaukonen, E Rosta, PR Rich Proceedings of the National Academy of Sciences 114 (48), E10339-E10348, 2017 | 43 | 2017 |
| Reduction Potentials and Acidity Constants of Mn Superoxide Dismutase Calculated by QM/MM Free‐Energy Methods J Heimdal, M Kaukonen, M Srnec, L Rulíšek, U Ryde ChemPhysChem 12 (17), 3337-3347, 2011 | 43 | 2011 |
| Locally activated Monte Carlo method for long-time-scale simulations M Kaukonen, J Peräjoki, RM Nieminen, G Jungnickel, T Frauenheim Physical Review B 61 (2), 980, 2000 | 37 | 2000 |
| Dynamic relaxation of the elastic properties of hard carbon films JP Hirvonen, J Koskinen, M Kaukonen, R Nieminen, HJ Scheibe Journal of applied physics 81 (11), 7248-7254, 1997 | 36 | 1997 |
| Simulations of diamond nucleation in carbon fullerene cores R Astala, M Kaukonen, RM Nieminen, G Jungnickel, T Frauenheim Physical Review B 63 (8), 081402, 2001 | 35 | 2001 |
| Carbon-tin defects in silicon EV Lavrov, M Fanciulli, M Kaukonen, R Jones, PR Briddon Physical Review B 64 (12), 125212, 2001 | 34 | 2001 |
