| DFTB+, a software package for efficient approximate density functional theory based atomistic simulations B Hourahine, B Aradi, V Blum, F Bonafé, A Buccheri, C Camacho, ... The Journal of Chemical Physics 152 (12), 124101, 2020 | 747 | 2020 |
| Semiempirical quantum mechanical methods for noncovalent interactions for chemical and biochemical applications AS Christensen, T Kubař, Q Cui, M Elstner Chemical Reviews 116 (9), 5301-5337, 2016 | 423 | 2016 |
| Parameterization of the DFTB3 method for Br, Ca, Cl, F, I, K, and Na in organic and biological systems M Kubillus, T Kubař, M Gaus, J Řezáč, M Elstner Journal of chemical theory and computation 11 (1), 332-342, 2014 | 255 | 2014 |
| Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment and in aqueous solution. Guanine: surprising stabilization … M Hanus, F Ryjáček, M Kabeláč, T Kubař, TV Bogdan, SA Trygubenko, ... Journal of the American Chemical Society 125 (25), 7678-7688, 2003 | 223 | 2003 |
| Efficient calculation of charge-transfer matrix elements for hole transfer in DNA T Kubař, PB Woiczikowski, G Cuniberti, M Elstner The Journal of Physical Chemistry B 112 (26), 7937-7947, 2008 | 193 | 2008 |
| What governs the charge transfer in DNA? The role of DNA conformation and environment T Kubař, M Elstner The Journal of Physical Chemistry B 112 (29), 8788-8798, 2008 | 160 | 2008 |
| Coarse-grained time-dependent density functional simulation of charge transfer in complex systems: application to hole transfer in DNA T Kubař, M Elstner The Journal of Physical Chemistry B 114 (34), 11221-11240, 2010 | 106 | 2010 |
| Charge transport through biomolecular wires in a solvent: bridging molecular dynamics and model Hamiltonian approaches R Gutierrez, RA Caetano, BP Woiczikowski, T Kubar, M Elstner, ... Physical review letters 102 (20), 208102, 2009 | 102 | 2009 |
| Solvent Fluctuations Drive the Hole Transfer in DNA: A Mixed Quantum− Classical Study T Kubař, U Kleinekathöfer, M Elstner The Journal of Physical Chemistry B 113 (39), 13107-13117, 2009 | 100 | 2009 |
| A hybrid approach to simulation of electron transfer in complex molecular systems T Kubař, M Elstner Journal of The Royal Society Interface 10 (87), 20130415, 2013 | 99 | 2013 |
| Nonadiabatic QM/MM simulations of fast charge transfer in Escherichia coli DNA photolyase PB Woiczikowski, T Steinbrecher, T Kubař, M Elstner The Journal of Physical Chemistry B 115 (32), 9846-9863, 2011 | 99 | 2011 |
| Combined density functional theory and Landauer approach for hole transfer in DNA along classical molecular dynamics trajectories PB Woiczikowski, T Kubař, R Gutiérrez, RA Caetano, G Cuniberti, ... The Journal of chemical physics 130 (21), 06B608, 2009 | 98 | 2009 |
| Binding of cationic and neutral phenanthridine intercalators to a DNA oligomer is controlled by dispersion energy: quantum chemical calculations and molecular mechanics simulations T Kubař, M Hanus, F Ryjáček, P Hobza Chemistry–A European Journal 12 (1), 280-290, 2006 | 98 | 2006 |
| Solvent driving force ensures fast formation of a persistent and well-separated radical pair in plant cryptochrome G Lüdemann, IA Solov’yov, T Kubař, M Elstner Journal of the American Chemical Society 137 (3), 1147-1156, 2015 | 83 | 2015 |
| Efficient algorithms for the simulation of non-adiabatic electron transfer in complex molecular systems: application to DNA T Kubař, M Elstner Physical Chemistry Chemical Physics 15 (16), 5794-5813, 2013 | 77 | 2013 |
| Structural fluctuations and quantum transport through DNA molecular wires: a combined molecular dynamics and model Hamiltonian approach R Gutiérrez, R Caetano, PB Woiczikowski, T Kubar, M Elstner, G Cuniberti New Journal of Physics 12 (2), 023022, 2010 | 75 | 2010 |
| Size-consistent multipartitioning QM/MM: a stable and efficient adaptive QM/MM method HC Watanabe, T Kubař, M Elstner Journal of chemical theory and computation 10 (10), 4242-4252, 2014 | 72 | 2014 |
| Multi-Scale Approach to Non-Adiabatic Charge Transport in High-Mobility Organic Semiconductors A Heck, JJ Kranz, T Kubař, M Elstner Journal of chemical theory and computation 11 (11), 5068-5082, 2015 | 71 | 2015 |
| Structural stability versus conformational sampling in biomolecular systems: Why is the charge transfer efficiency in G4-DNA better than in double-stranded DNA? PB Woiczikowski, T Kubař, R Gutiérrez, G Cuniberti, M Elstner The Journal of chemical physics 133 (3), 07B606, 2010 | 66 | 2010 |
| Parametrization of the SCC-DFTB Method for Halogens T Kubař, Z Bodrog, M Gaus, C Köhler, B Aradi, T Frauenheim, M Elstner Journal of Chemical Theory and Computation 9 (7), 2939-2949, 2013 | 65 | 2013 |
Ulrich KleinekathöferProfessor of Theoretical Physics, Constructor UniversityBestätigte E-Mail-Adresse bei constructor.university
