Jakub Chalupský

Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from density matrix renormalization group

Yuki Kurashige, Jakub Chalupský, Lan Nguyen Tran et al. · The Journal of Chemical Physics · 2014 · 136 citations

Reactivity of the Binuclear Non-Heme Iron Active Site of Δ⁹ Desaturase Studied by Large-Scale Multireference <i>Ab Initio</i> Calculations

Jakub Chalupský, Tibor András Rokob, Yuki Kurashige et al. · Journal of the American Chemical Society · 2014 · 67 citations

Engineering, Theoretical Inorganic Chemistry, H Atom +17

Effect of Spin−Orbit Coupling on Reduction Potentials of Octahedral Ruthenium(II/III) and Osmium(II/III) Complexes

Martin Srnec, Jakub Chalupský, Miroslav Fojta et al. · Journal of the American Chemical Society · 2008 · 62 citations

Transition Metal Chalcogenides, Inorganic Chemistry, Engineering +15

Multistate Complete-Active-Space Second-Order Perturbation Theory Based on Density Matrix Renormalization Group Reference States

Takeshi Yanai, Masaaki Saitow, Xiao‐Gen Xiong et al. · Journal of Chemical Theory and Computation · 2017 · 58 citations

Spectral Theory, Numerical Analysis, Engineering +15

Multireference Ab Initio Calculations on Reaction Intermediates of the Multicopper Oxidases

Jakub Chalupský, Frank Neese, Edward I. Solomon et al. · Inorganic Chemistry · 2006 · 46 citations · Full text