Markus Kaukonen
Markus Kaukonen
AI engineer
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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
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
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
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
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
Atomic-scale modeling of the ion-beam-induced growth of amorphous carbon
M Kaukonen, RM Nieminen
Physical Review B 61 (4), 2806, 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
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
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
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
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
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
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
Nitrogen doping of amorphous carbon surfaces
M Kaukonen, RM Nieminen, S Pöykkö, AP Seitsonen
Physical review letters 83 (25), 5346, 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
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
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
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
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
Carbon-tin defects in silicon
EV Lavrov, M Fanciulli, M Kaukonen, R Jones, PR Briddon
Physical Review B 64 (12), 125212, 2001
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