| Graphitic nitrogen doping in carbon dots causes red-shifted absorption S Sarkar, M Sudolska, M Dubecky, CJ Reckmeier, AL Rogach, R Zboril, ... The Journal of Physical Chemistry C 120 (2), 1303-1308, 2016 | 259 | 2016 |
| Room temperature organic magnets derived from sp3 functionalized graphene J Tuček, K Holá, AB Bourlinos, P Błoński, A Bakandritsos, J Ugolotti, ... Nature communications 8 (1), 14525, 2017 | 152 | 2017 |
| Noncovalent interactions by quantum Monte Carlo M Dubecky, L Mitas, P Jurecka Chemical Reviews 116 (9), 5188-5215, 2016 | 148 | 2016 |
| Nature of absorption bands in oxygen-functionalized graphitic carbon dots M Sudolska, M Dubecky, S Sarkar, CJ Reckmeier, R Zboril, AL Rogach, ... The Journal of Physical Chemistry C 119 (23), 13369-13373, 2015 | 126 | 2015 |
| Reactivity of fluorographene: a facile way toward graphene derivatives M Dubecký, E Otyepková, P Lazar, F Karlický, M Petr, K Čépe, ... The journal of physical chemistry letters 6 (8), 1430-1434, 2015 | 118 | 2015 |
| Quantum Monte Carlo methods describe noncovalent interactions with subchemical accuracy M Dubecky, P Jurecka, R Derian, P Hobza, M Otyepka, L Mitas Journal of Chemical Theory and Computation 9 (10), 4287-4292, 2013 | 109 | 2013 |
| Extensions and applications of the A24 data set of accurate interaction energies J Řezáč, M Dubecký, P Jurečka, P Hobza Physical Chemistry Chemical Physics 17 (29), 19268-19277, 2015 | 64 | 2015 |
| Quantum Monte Carlo for noncovalent interactions: an efficient protocol attaining benchmark accuracy M Dubecký, R Derian, P Jurečka, L Mitas, P Hobza, M Otyepka Physical Chemistry Chemical Physics 16 (38), 20915-20923, 2014 | 62 | 2014 |
| Ground and excited electronic states of azobenzene: A quantum Monte Carlo study M Dubecký, R Derian, L Mitas, I Štich The Journal of chemical physics 133 (24), 2010 | 46 | 2010 |
| Random phase approximation in surface chemistry: Water splitting on iron F Karlicky, P Lazar, M Dubecky, M Otyepka Journal of Chemical Theory and Computation 9 (8), 3670-3676, 2013 | 45 | 2013 |
| Choosing a density functional for modeling adsorptive hydrogen storage: reference quantum mechanical calculations and a comparison of dispersion-corrected density functionals M Kocman, P Jurečka, M Dubecký, M Otyepka, Y Cho, KS Kim Physical Chemistry Chemical Physics 17 (9), 6423-6432, 2015 | 42 | 2015 |
| Spin multiplicity and symmetry breaking in vanadium-benzene complexes L Horváthová, M Dubecký, L Mitas, I Štich Physical Review Letters 109 (5), 053001, 2012 | 40 | 2012 |
| A Nexus between Theory and Experiment: Non‐Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[n]uril⋅Guest Binding Interactions J Hostaš, D Sigwalt, M Šekutor, H Ajani, M Dubecký, J Řezáč, PY Zavalij, ... Chemistry–A European Journal 22 (48), 17226-17238, 2016 | 36 | 2016 |
| Quantum Monte Carlo Study of π-Bonded Transition Metal Organometallics: Neutral and Cationic Vanadium–Benzene and Cobalt–Benzene Half Sandwiches L Horváthová, M Dubecký, L Mitas, I Štich Journal of Chemical Theory and Computation 9 (1), 390-400, 2013 | 31 | 2013 |
| Molecular mechanochemistry understood at the nanoscale: thiolate interfaces and junctions with copper surfaces and clusters M Konopka, R Turansky, M Dubecky, D Marx, I Stich The Journal of Physical Chemistry C 113 (20), 8878-8887, 2009 | 31 | 2009 |
| Fundamental gap of fluorographene by many-body GW and fixed-node diffusion Monte Carlo methods M Dubecký, F Karlický, S Minárik, L Mitas The Journal of Chemical Physics 153 (18), 2020 | 28 | 2020 |
| Disentanglement of triplet and singlet states of azobenzene: direct EELS detection and QMC modeling M Dubecký, R Derian, L Horváthová, M Allan, I Štich Physical Chemistry Chemical Physics 13 (47), 20939-20945, 2011 | 25 | 2011 |
| Spin-crossing in an organometallic pt–benzene complex J Granatier, M Dubecky, P Lazar, M Otyepka, P Hobza Journal of Chemical Theory and Computation 9 (3), 1461-1468, 2013 | 24 | 2013 |
| A comparative study of Mg and Pt contacts on semi-insulating GaAs: Electrical and XPS characterization F Dubecký, D Kindl, P Hubík, M Mičušík, M Dubecký, P Boháček, G Vanko, ... Applied Surface Science 395, 131-135, 2017 | 20 | 2017 |
| Unexpected current lowering by a low work-function metal contact: Mg/SI–GaAs F Dubecký, M Dubecký, P Hubík, D Kindl, E Gombia, M Baldini, V Nečas Solid-state electronics 82, 72-76, 2013 | 19 | 2013 |
Lubos MitasDistinguished University Professor, North Carolina State UniversityVerified email at ncsu.edu