First-principles computation of material properties: the ABINIT software project

• Chemical Concepts in Solids

  2024 other Chemistry Inorganic Chemistry and Materials Open access

  1

  citations
• Ab-initio DFT＋ U study on the electronic correlation in multiferroic XY-antiferromagnetic Ba2CoGe2O7

  2024 Journal of Magnetism and Magnetic Materials article Materials Science Multiferroics and related materials Open access

  1

  citations
• Phonons from density-functional perturbation theory using the all-electron full-potential linearized augmented plane-wave method FLEUR *

  2023 Electronic Structure article Physics and Astronomy Advanced Chemical Physics Studies Open access

  9

  citations
• First-principles Phonon Calculations with Phonopy and Phono3py

  2022 Journal of the Physical Society of Japan article Physics and Astronomy Advanced Chemical Physics Studies Open access cited by 1 patent

  1,840

  citations
• Mechanistic insights into the promotion of low-temperature NH3-SCR catalysis by copper auto-reduction in Cu-zeolites

  2022 Applied Catalysis B: Environmental article Materials Science Catalytic Processes in Materials Science Open access

  73

  citations
• Chemical bonding with plane waves

  2022 Elsevier eBooks book-chapter Physics and Astronomy Advanced Chemical Physics Studies

  9

  citations
• Existence of BeCN 2 and Its First-Principles Phase Diagram: Be and C Introducing Structural Diversity

  2022 Journal of the American Chemical Society article Chemistry Inorganic Chemistry and Materials

  22

  citations
• How to Identify Lone Pairs, Van der Waals Gaps, and Metavalent Bonding Using Charge and Pair Density Methods: From Elemental Chalcogens to Lead Chalcogenides and Phase‐Change Materials

  2021 physica status solidi (RRL) - Rapid Research Letters article Materials Science Phase-change materials and chalcogenides Open access

  42

  citations
• Predicting Nitrogen‐Based Families of Compounds: Transition‐Metal Guanidinates TCN3 (T=V, Nb, Ta) and Ortho‐Nitrido Carbonates T′2CN4 (T′=Ti, Zr, Hf)

  2020 Angewandte Chemie International Edition article Chemistry Inorganic Chemistry and Materials Open access

  29

  citations
• Vorhersage stickstoffbasierter Verbindungsklassen: Guanidinate TCN3 (T=V, Nb, Ta) und Orthonitridocarbonate T′2CN4 (T′=Ti, Zr, Hf) von Übergangsmetallen

  2020 Angewandte Chemie article Chemistry Inorganic Chemistry and Materials Open access

  2

  citations
• Deductive molecular mechanics of carbon allotropes (Review article)

  2020 Low Temperature Physics article Materials Science Boron and Carbon Nanomaterials Research Open access

  4

  citations
• LOBSTER : Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory

  2020 Journal of Computational Chemistry article Physics and Astronomy Advanced Chemical Physics Studies Open access

  1,585

  citations
• The interplay between Peierls distortions and metavalent bonding in IV–VI compounds: comparing GeTe with related monochalcogenides

  2020 Journal of Physics D Applied Physics article Materials Science Phase-change materials and chalcogenides Open access

  76

  citations

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