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- 2020
-
Mark
Modern quantum chemistry with [Open]Molcas
(
- Contribution to journal › Article
- 2019
-
Mark
OpenMolcas : From Source Code to Insight
(
- Contribution to journal › Scientific review
- 2018
-
Mark
Reaction Mechanism of [NiFe] Hydrogenase Studied by Computational Methods
(
- Contribution to journal › Article
- 2017
-
Mark
H2 binding to the active site of [NiFe] hydrogenase studied by multiconfigurational and coupled-cluster methods
(
- Contribution to journal › Article
- 2014
-
Mark
Accurate calculations of geometries and singlet-triplet energy differences for active-site models of [NiFe] hydrogenase
(
- Contribution to journal › Article
- 2010
-
Mark
Multireference Ab Initio Calculations of g tensors for Trinuclear Copper Clusters in Multicopper Oxidases.
(
- Contribution to journal › Article
- 2008
-
Mark
The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO(2) and Cu(2)O(2) systems.
(
- Contribution to journal › Article
- 2007
-
Mark
Calculation of EPR g tensors for transition-metal complexes based on multiconfigurational perturbation theory (CASPT2)
(
- Contribution to journal › Article
- 2001
-
Mark
The structure and function of blue copper proteins
(
- Contribution to journal › Scientific review
- 2000
-
Mark
On the role of strain in blue copper proteins
(
- Contribution to journal › Article
- 1999
-
Mark
Geometric and Electronic Structure of Co(II)-Substituted Azurin
(
- Contribution to journal › Article
- 1998
-
Mark
On the relative stability of tetragonal and trigonal Cu(II) complexes with relevance to the blue copper proteins
(
- Contribution to journal › Article
-
Mark
Theoretical study of the structural and spectroscopic properties of stellacyanin
(
- Contribution to journal › Article
-
Mark
Relation between the structure and spectroscopic properties of blue copper proteins
(
- Contribution to journal › Article
-
Mark
Proteins, Blue Copper: Electronic Spectra
1998) p.2255-2270(
- Chapter in Book/Report/Conference proceeding › Book chapter