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Spodium Bonds: Noncovalent Interactions Involving Group 12 Elements

Angewandte Chemie International Edition, 2020-09, Vol.59 (40), p.17482-17487

International ed. in English, 2020

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Electron Flow in Reaction Mechanisms-Revealed from First Principles

Angewandte Chemie International Edition, 2015-04, Vol.54 (18), p.5518-5522

International ed. in English, 2015

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Lithium Bond Chemistry in Lithium–Sulfur Batteries

Angewandte Chemie International Edition, 2017-07, Vol.56 (28), p.8178-8182

International ed. in English, 2017

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Self‐Optimization of the Active Site of Molybdenum Disulfide by an Irreversible Phase Transition during Photocatalytic Hydrogen Evolution

Angewandte Chemie International Edition, 2017-06, Vol.56 (26), p.7610-7614

International ed. in English, 2017

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Aerogen Bonding Interaction: A New Supramolecular Force?

Angewandte Chemie International Edition, 2015-06, Vol.54 (25), p.7340-7343

International ed. in English, 2015

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Molecular Electronic-Structure Theory

2014

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Quantifying Hydrogen‐Bond Populations in Dimethyl Sulfoxide/Water Mixtures

Angewandte Chemie International Edition, 2017-09, Vol.56 (38), p.11375-11379

International ed. in English, 2017

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C RYSTAL14 : A program for the ab initio investigation of crystalline solids

International journal of quantum chemistry, 2014-10, Vol.114 (19), p.1287-1317

2014

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Many-Body Dispersion Interactions in Molecular Crystal Polymorphism

Angewandte Chemie International Edition, 2013-06, Vol.52 (26), p.6629-6632

International ed. in English, 2013

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Magnetic Anisotropy and Spin-Parity Effect Along the Series of Lanthanide Complexes with DOTA

Angewandte Chemie International Edition, 2013-01, Vol.52 (1), p.350-354

International ed. in English, 2013

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First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets

Coordination chemistry reviews, 2015-04, Vol.289-290, p.177-214

2015

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Insight into D6h Symmetry: Targeting Strong Axiality in Stable Dysprosium(III) Hexagonal Bipyramidal Single‐Ion Magnets

Angewandte Chemie International Edition, 2019-10, Vol.58 (40), p.14146-14151

International ed. in English, 2019

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The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus

Nano letters, 2015-12, Vol.15 (12), p.8170-8175

2015

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Ab Initio Crystal Field for Lanthanides

Chemistry : a European journal, 2017-03, Vol.23 (15), p.3708-3718

2017

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Tetrel-Bonding Interaction: Rediscovered Supramolecular Force?

Angewandte Chemie International Edition, 2013-11, Vol.52 (47), p.12317-12321

International ed. in English, 2013

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Excited-State Decay in the Photoisomerisation of Azobenzene: A New Balance between Mechanisms

Chemphyschem, 2016-10, Vol.17 (19), p.3068-3079

2016

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Light-Induced Ambient Degradation of Few-Layer Black Phosphorus: Mechanism and Protection

Angewandte Chemie International Edition, 2016-09, Vol.55 (38), p.11437-11441

International ed. in English, 2016

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The S2 State of the Oxygen-Evolving Complex of Photosystem II Explored by QM/MM Dynamics: Spin Surfaces and Metastable States Suggest a Reaction Path Towards the S3 State

Angewandte Chemie International Edition, 2013-11, Vol.52 (45), p.11744-11749

2013

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Materials Design Principles for Air‐Stable Lithium/Sodium Solid Electrolytes

Angewandte Chemie International Edition, 2020-09, Vol.59 (40), p.17472-17476

International ed. in English, 2020

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Structural defects in 2D MoS2 nanosheets and their roles in the adsorption of airborne elemental mercury

Journal of hazardous materials, 2019-03, Vol.366, p.240-249

2019

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A Guided Tour of ab initio Nuclear Many-Body Theory

Frontiers in physics, 2020-10, Vol.8

Hergert, Heiko

2020

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A Pseudo‐Octahedral Cobalt(II) Complex with Bispyrazolylpyridine Ligands Acting as a Zero‐Field Single‐Molecule Magnet with Easy Axis Anisotropy

Chemistry : a European journal, 2018-06, Vol.24 (35), p.8857-8868

2018

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A {CrIII2DyIII2} Single-Molecule Magnet: Enhancing the Blocking Temperature through 3d Magnetic Exchange

Angewandte Chemie International Edition, 2013-11, Vol.52 (46), p.12014-12019

International ed. in English, 2013

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Unraveling the Catalytic Activity of Fe–Based Compounds toward Li2Sx in Li–S Chemical System from d–p Bands

Advanced energy materials, 2021-07, Vol.11 (26), p.n/a

2021

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Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods

1, 2009

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Spodium Bonds: Noncovalent Interactions Involving Group 12 Elements

Electron Flow in Reaction Mechanisms-Revealed from First Principles

Lithium Bond Chemistry in Lithium–Sulfur Batteries

Self‐Optimization of the Active Site of Molybdenum Disulfide by an Irreversible Phase Transition during Photocatalytic Hydrogen Evolution

Aerogen Bonding Interaction: A New Supramolecular Force?

Molecular Electronic-Structure Theory

Quantifying Hydrogen‐Bond Populations in Dimethyl Sulfoxide/Water Mixtures

C RYSTAL14 : A program for the ab initio investigation of crystalline solids

Many-Body Dispersion Interactions in Molecular Crystal Polymorphism

Magnetic Anisotropy and Spin-Parity Effect Along the Series of Lanthanide Complexes with DOTA

First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets

Insight into D6h Symmetry: Targeting Strong Axiality in Stable Dysprosium(III) Hexagonal Bipyramidal Single‐Ion Magnets

The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus

Ab Initio Crystal Field for Lanthanides

Tetrel-Bonding Interaction: Rediscovered Supramolecular Force?

Excited-State Decay in the Photoisomerisation of Azobenzene: A New Balance between Mechanisms

Light-Induced Ambient Degradation of Few-Layer Black Phosphorus: Mechanism and Protection

The S2 State of the Oxygen-Evolving Complex of Photosystem II Explored by QM/MM Dynamics: Spin Surfaces and Metastable States Suggest a Reaction Path Towards the S3 State

Materials Design Principles for Air‐Stable Lithium/Sodium Solid Electrolytes

Structural defects in 2D MoS2 nanosheets and their roles in the adsorption of airborne elemental mercury

A Guided Tour of ab initio Nuclear Many-Body Theory

A Pseudo‐Octahedral Cobalt(II) Complex with Bispyrazolylpyridine Ligands Acting as a Zero‐Field Single‐Molecule Magnet with Easy Axis Anisotropy

A {CrIII2DyIII2} Single-Molecule Magnet: Enhancing the Blocking Temperature through 3d Magnetic Exchange

Unraveling the Catalytic Activity of Fe–Based Compounds toward Li2Sx in Li–S Chemical System from d–p Bands

Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods

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