J. Chalupský

发表

Vibrational Structure in Magnetic Circular Dichroism Spectra of Polycyclic Aromatic Hydrocarbons.

P. Bouř, P. Štěpánek, Jakub Kaminský, 2017, The journal of physical chemistry. A.

Effect of spin-orbit coupling on reduction potentials of octahedral ruthenium(II/III) and osmium(II/III) complexes.

M. Fojta, L. Havran, Michal Hocek, 2008, Journal of the American Chemical Society.

Magnetic circular dichroism of an unaromatic planar [8]annulene

T. Yanai, J. Michl, J. Chalupský, 2018, Journal of Physical Organic Chemistry.

Reactivity of the binuclear non-heme iron active site of Δ⁹ desaturase studied by large-scale multireference ab initio calculations.

T. Yanai, E. Solomon, L. Rulíšek, 2014, Journal of the American Chemical Society.

Multireference ab initio calculations on reaction intermediates of the multicopper oxidases.

Frank Neese, Ulf Ryde, Lubomír Rulísek, 2006, Inorganic chemistry.

Multireference ab initio calculations of g tensors for trinuclear copper clusters in multicopper oxidases.

F. Neese, U. Ryde, E. Solomon, 2010, The journal of physical chemistry. B.

Mono- and binuclear non-heme iron chemistry from a theoretical perspective

P. Andrikopoulos, L. Rulíšek, J. Chalupský, 2016, JBIC Journal of Biological Inorganic Chemistry.

Are Octahedral Ruthenium(II/III) and Osmium(II/III) Complexes Always Low-Spin?

L. Rulíšek, J. Chalupský, Martin Srnec, 2008 .

Electronic States of 2,3-Diamino-1,4-naphthoquinone and Its N-Alkylated Derivatives

J. Michl, Justin C. Johnson, M. Kaupp, 2020, The Journal of Physical Chemistry C.

Quasiplanarity of the peptide bond.

J. Vondrášek, J. Chalupský, V. Špirko, 2008, The journal of physical chemistry. A.

Density matrix renormalization group for ab initio calculations and associated dynamic correlation methods: A review of theory and applications

Wataru Mizukami, Takeshi Yanai, Yuki Kurashige, 2015 .

Proton-Electron Transfer to the Active Site Is Essential for the Reaction Mechanism of Soluble Δ9-Desaturase.

E. Solomon, Martin Culka, L. Rulíšek, 2020, Journal of the American Chemical Society.

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

Takeshi Yanai, Yuki Kurashige, Jakub Chalupský, 2014, The Journal of chemical physics.

Radical O-O coupling reaction in diferrate-mediated water oxidation studied using multireference wave function theory.

T. Yanai, Yuki Kurashige, J. Chalupský, 2014, Physical chemistry chemical physics : PCCP.

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

Takeshi Yanai, Yuki Kurashige, Masaaki Saitow, 2017, Journal of chemical theory and computation.

Influence of the choice of projection manifolds in the CASPT2 implementation

Roland Lindh, Per-Åke Malmqvist, Takeshi Yanai, 2017 .

Flexible nuclear screening approximation to the two-electron spin-orbit coupling based on ab initio parameterization.

T. Yanai, J. Chalupský, 2013, The Journal of chemical physics.

Interpretation of Exchange Interaction through Orbital Entanglement.

T. Yanai, J. Chalupský, Martin Srnec, 2021, The journal of physical chemistry letters.

Reactivity Factors in Catalytic Methanogenesis and Their Tuning upon Coenzyme F430 Biosynthesis

J. Chalupský, Martin Srnec, Priyam Bharadwaz, 2023, Journal of the American Chemical Society.

Results from single shot grazing incidence hard x-ray damage measurements conducted at the SACLA FEL

Libor Juha, Vera Hájková, Takahisa Koyama, 2013, Europe Optics + Optoelectronics.

Mono- and binuclear non-heme iron chemistry from a theoretical perspective

P. Andrikopoulos, L. Rulíšek, J. Chalupský, 2016, JBIC Journal of Biological Inorganic Chemistry.

Reactivity of the binuclear non-heme iron active site of Δ⁹ desaturase studied by large-scale multireference ab initio calculations.

E. Solomon, L. Rulíšek, Yuki Kurashige, 2014, Journal of the American Chemical Society.