Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation

• Determination and Recovery of Spin‐States for a High‐Spin and a Spin‐Crossover Complex by Means of X‐Ray Wavefunction Refinement

  2026 Chemistry - A European Journal article Materials Science Magnetism in coordination complexes Open access

  0

  citations
• Application of electrostatic and multi-layer embedding in Hirshfeld atom refinements: a cost-effective approach for approximating bulk effects in crystalline environments

  2026 Journal of Applied Crystallography article Chemistry Crystal structures of chemical compounds Open access

  0

  citations
• Grid-free quantum crystallographic refinement using unbiased analytic atomic form factors from density fitting

  2026 Zeitschrift für Kristallographie - Crystalline Materials article Chemistry Crystal structures of chemical compounds Open access

  0

  citations
• Multi-objective optimization and quantum hybridization of equivariant deep learning interatomic potentials

  2026 Computational Materials Science article Materials Science Machine Learning in Materials Science Open access

  1

  citations
• (E)-Selective Defluorinative Diphenothiazination of Trifluoromethyl Styrenes

  2025 Synthesis article Pharmacology, Toxicology and Pharmaceutics Fluorine in Organic Chemistry

  0

  citations
• Linear-scaling aspherical crystallographic refinement of proteins: a case study for crambin and rubredoxin

  2025 IUCrJ article Materials Science Enzyme Structure and Function Open access

  2

  citations
• Structure analysis of PTCDA/Ag(100) by low-energy electron diffraction and density functional theory

  2025 Physical review. B./Physical review. B article Physics and Astronomy Surface and Thin Film Phenomena

  0

  citations
• Itinerant versus localized magnetism in spin-gapped metallic half-Heusler compounds: Stoner criterion and magnetic interactions

  2025 Physical review. B./Physical review. B article Materials Science Heusler alloys: electronic and magnetic properties

  5

  citations
• Anderson’s negative- U chemistry in amorphous silicon nitride: A complex system approach

  2025 Science Advances article Engineering Semiconductor materials and devices Open access

  6

  citations
• Benchmarking crystal structure refinement: A systematic study on Hirshfeld atom refinement

  2025 Structural Dynamics article Chemistry Crystal structures of chemical compounds Open access

  8

  citations
• SISYPHOS: An automatic procedure for the serial refinement of single-crystal diffraction data in Olex2

  2025 Structural Dynamics article Chemistry Crystal structures of chemical compounds Open access

  5

  citations
• Enhancing Predictive Accuracy Under Data Scarcity: Modeling Molecular Interactions to Describe Sealing Material Compatibility with Bio-Hybrid Fuels

  2025 Physchem article Materials Science Machine Learning in Materials Science Open access

  0

  citations
• The use of effective core potentials in Hirshfeld atom refinement: making quantum crystallography faster in NoSpherA2

  2025 Journal of Applied Crystallography article Chemistry Crystal structures of chemical compounds Open access

  3

  citations
• Atomate2: modular workflows for materials science

  2025 Digital Discovery article Materials Science Machine Learning in Materials Science Open access

  43

  citations
• How to simulate dissociative chemisorption of methane on metal surfaces

  2024 Frontiers in Chemistry article Physics and Astronomy Advanced Chemical Physics Studies Open access

  1

  citations
• Improving Molecule–Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO 2 Hydrogenation

  2024 The Journal of Physical Chemistry C article Physics and Astronomy Advanced Chemical Physics Studies Open access

  9

  citations

16 results