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Per E. M. Siegbahn

Per E. M. Siegbahn

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Chemistry
Sweden
2026

D-Index & Metrics

Chemistry

D-Index
110
Citations
44199
World Ranking
808
National Ranking
10

Research.com Recognitions

  • 2026 - Research.com Chemistry in Sweden Leader Award
  • 2025 - Research.com Chemistry in Sweden Leader Award
  • 2022 - Research.com Chemistry in Sweden Leader Award

Overview

Per E. M. Siegbahn is affiliated with Stockholm University in Sweden, with a research focus centered on energy and related chemical processes. Their work spans several specialized subfields including renewable energy, sustainability and the environment, catalysis, inorganic chemistry, molecular biology, and materials chemistry.

The scientist's research primarily addresses topics involving metalloenzymes and iron-sulfur proteins, ammonia synthesis and nitrogen reduction, metal-catalyzed oxygenation mechanisms, electrocatalysts for energy conversion, photosynthetic processes and mechanisms, hydrogen storage and materials, and CO2 reduction techniques and catalysts.

Among the recent papers authored or co-authored by Per E. M. Siegbahn are:

  • A quantum chemical approach for the mechanisms of redox-active metalloenzymes (2021, RSC Advances)
  • The Energetics of Hydrogen Molecule Oxidation in NiFe-hydrogenase (2020, ACS Catalysis)
  • Theoretical Study of O2 Reduction and Water Oxidation in Multicopper Oxidases (2020, The Journal of Physical Chemistry A)

Other relevant recent papers, authored by frequent coauthors, demonstrate overlapping research interests:

  • Harnessing Noninnocent Porphyrin Ligand to Circumvent Fe-Hydride Formation in the Selective Fe-Catalyzed CO2 Reduction in Aqueous Solution (2020, ACS Catalysis)
  • A Mechanism for Nitrogenase Including Loss of a Sulfide (2022, Chemistry - A European Journal)

Coauthors who have frequently collaborated with Per E. M. Siegbahn include Rong-Zhen Liao, Wenjie Wei, Xichen Li, Yaqiong Zhang, and Jiayi Chen.

Publication venues that feature Siegbahn's work repeatedly consist of The Journal of Physical Chemistry B, Physical Chemistry Chemical Physics, The Journal of Physical Chemistry A, Journal of Computational Chemistry, and ACS Catalysis.

Best Publications

  • The complete active space SCF (CASSCF) method in a Newton–Raphson formulation with application to the HNO molecule

    Per E. M. Siegbahn;Jan Almlöf;Anders Heiberg;Björn O. Roos

  • A Comparison of the Super-CI and the Newton-Raphson Scheme in the Complete Active Space SCF Method

    Per Siegbahn;Anders Heiberg;Björn Roos;Bernard Levy

  • Transition-metal systems in biochemistry studied by high-accuracy quantum chemical methods.

    Per E. M. Siegbahn;Margareta R. A. Blomberg

  • A new intermolecular interaction: unconventional hydrogen bonds with element-hydride bonds as proton acceptor.

    Robert H. Crabtree;Per E. M. Siegbahn;Odile Eisenstein;Arnold L. Rheingold

  • Hydration of Beryllium, Magnesium, Calcium, and Zinc Ions Using Density Functional Theory

    Maria Pavlov;Per E. M. Siegbahn;Magnus Sandström

  • Structures and energetics for O2 formation in photosystem II.

    Per E. M. Siegbahn

  • Study of the N−H···H−B Dihydrogen Bond Including the Crystal Structure of BH3NH3 by Neutron Diffraction

    Wim T. Klooster;Thomas F. Koetzle;Per E. M. Siegbahn;Thomas B. Richardson

  • Quantum chemical studies of mechanisms for metalloenzymes.

    Margareta R. A. Blomberg;Tomasz Borowski;Fahmi Himo;Rong-Zhen Liao

  • Unconventional Hydrogen Bonds: Intermolecular B-H.cntdot..cntdot..cntdot.H-N Interactions

    Thomas Richardson;Susan de Gala;Robert H. Crabtree;Per E. M. Siegbahn

  • An accurate three‐dimensional potential energy surface for H3

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  • Gaussian basis sets for the first and second row atoms

    B. Roos;P. Siegbahn

  • Water oxidation mechanism in photosystem II, including oxidations, proton release pathways, O―O bond formation and O2 release ☆

    Per E.M. Siegbahn

  • Polarization Functions for First and Second Row Atoms in Gaussian Type MO-SCF Calculations

    B. Roos;P. Siegbahn

  • Computational studies of [NiFe] and [FeFe] hydrogenases.

    Per E. M. Siegbahn;Jesse W. Tye;Michael B. Hall

  • Generalizations of the direct CI method based on the graphical unitary group approach. II. Single and double replacements from any set of reference configurations

    Per E. M. Siegbahn

  • Modeling enzymatic reactions involving transition metals.

    Per E. M. Siegbahn;Tomasz Borowski

  • Recent developments of the quantum chemical cluster approach for modeling enzyme reactions

    Per E. M. Siegbahn;Fahmi Himo

  • A simple method for the evaluation of the second-order-perturbation energy from external double-excitations with a CASSCF reference wavefunction

    Björn O. Roos;Per Linse;Per E.M. Siegbahn;Margareta R.A. Blomberg

  • Quantum chemical studies of radical-containing enzymes.

    Fahmi Himo;Per E. M. Siegbahn

  • The quantum chemical cluster approach for modeling enzyme reactions

    Per E.M. Siegbahn;Fahmi Himo

  • Manganese Oxyl Radical Intermediates and O−O Bond Formation in Photosynthetic Oxygen Evolution and a Proposed Role for the Calcium Cofactor in Photosystem II

    Per E. M. Siegbahn;Robert H. Crabtree

Frequent Co-Authors

Margareta R. A. Blomberg
Margareta R. A. Blomberg Stockholm University
Ulf Wahlgren
Ulf Wahlgren Stockholm University
Lars G. M. Pettersson
Lars G. M. Pettersson Stockholm University
Robert H. Crabtree
Robert H. Crabtree Yale University
Fahmi Himo
Fahmi Himo Stockholm University
Björn Åkermark
Björn Åkermark Stockholm University
Jan Almlöf
Jan Almlöf University of Minnesota
Charles W. Bauschlicher
Charles W. Bauschlicher Ames Research Center
Peter R. Taylor
Peter R. Taylor Tianjin University
Astrid Gräslund
Astrid Gräslund Stockholm University

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