October 15, 1996 article Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Physical review. B, Condensed matter DOI: 10.1103/physrevb.54.11169 OpenAlex Authors 0 Author list not loaded yet. Cited by 378 stored of 124,088 Search Sort Most cited Newest Oldest Patent citations Title Any typearticle review book-chapter conference-paper preprint dissertation book dataset other Any fieldAgricultural and Biological Sciences Arts and Humanities Biochemistry, Genetics and Molecular Biology Business, Management and Accounting Chemical Engineering Chemistry Computer Science Decision Sciences Dentistry Earth and Planetary Sciences Economics, Econometrics and Finance Energy Engineering Environmental Science Health Professions Immunology and Microbiology Materials Science Mathematics Medicine Neuroscience Nursing Pharmacology, Toxicology and Pharmaceutics Physics and Astronomy Psychology Social Sciences Veterinary Open access Mößbauer‐Spektroskopie an Antimon‐Borosulfaten belegt deren schwache Koordinationskraft 2025 Angewandte Chemie article Materials Science Crystal Structures and Properties Open access 1 citations Mössbauer Spectroscopy on Antimony Borosulfates Reveals Weak Coordination Behavior 2025 Angewandte Chemie International Edition article Materials Science Crystal Structures and Properties Open access 1 citations CO2 electroreduction on Cu operates via an alternative chain growth mechanism to form C–C bonds at elevated temperature and pressure 2025 Nature Catalysis article Energy CO2 Reduction Techniques and Catalysts Open access 42 citations Atomic-scale modeling of defects in magnesium and its alloys: A review 2025 Journal of Magnesium and Alloys article Materials Science Magnesium Alloys: Properties and Applications Open access 0 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 Defect-engineered competition between exciton annihilation and trapping in MOCVD WS 2 2025 Chemical Science article Materials Science 2D Materials and Applications Open access 2 citations Robust Material Properties in Epitaxial In 2 Te 3 Thin Films across Varying Thicknesses 2025 Small article Materials Science Phase-change materials and chalcogenides Open access 0 citations Skyrmion-like Spin Textures Emerging in the Material Derived from Structural Frustration 2025 Journal of the American Chemical Society article Physics and Astronomy Advanced Condensed Matter Physics Open access 1 citations Role of light and heavy alkalis in Cu(In,Ga)Se 2 absorbers 2025 Journal of Physics Energy article Engineering Chalcogenide Semiconductor Thin Films Open access 0 citations Angular-dependent interatomic potential for large-scale simulation of bcc and hcp multi-component refractory alloys 2025 Computational Materials Science article Materials Science Fusion materials and technologies Open access 5 citations Fluxional Halogen Bonds Versus Interlayer Stacking – Theory Meets Experiment 2025 Chemistry - A European Journal article Chemistry Crystallography and molecular interactions Open access 0 citations Two-dimensional M 2 X 2 ( M = transition-metal; X = S , Se , Te ) family with emerging semiconducting, semimetallic, and magnetic properties 2025 Physical Review Materials article Materials Science 2D Materials and Applications Open access 3 citations Engineering 2D Square Lattice Hubbard Models in 90° Twisted GeX / SnX ( X = S , Se) Moiré Superlattices 2025 Physical Review X article Materials Science 2D Materials and Applications Open access 2 citations Identifying the optimal doping type for longer carrier lifetime under light irradiation in single-atom catalysts 2025 Chemical Engineering Journal article Energy TiO2 Photocatalysis and Solar Cells 5 citations Accelerated composition optimization of hybrid perovskites via data-driven materials design, DFT calculations and synthesis 2025 Materials & Design article Materials Science Machine Learning in Materials Science Open access 4 citations Chemical Bonding Trends in Y 2 M 3 Si 5 ( M = Mn–Cu, Tc–Pd, Re–Pt): A Study within the Broad R 2 M 3 X 5 Intermetallic Family 2025 Inorganic Chemistry article Engineering Intermetallics and Advanced Alloy Properties Open access 1 citations Synthesis and Characterization of the Ternary Carbodiimide Na 2 Hf(NCN) 3 2025 Zeitschrift für anorganische und allgemeine Chemie article Chemistry Inorganic Chemistry and Materials Open access 0 citations Enhancing thermoelectric performance of p-type Mg(Mg,Zn)2Sb2 through Mg-site-specific substitution 2025 Acta Materialia article Materials Science Advanced Thermoelectric Materials and Devices 2 citations A New Family of Ternary Intermetallic Compounds with Dualistic Atomic Ordering – The ZIP Phases 2025 Advanced Materials article Engineering Intermetallics and Advanced Alloy Properties Open access 0 citations Supported Catalytically Active Liquid Metal Solutions (SCALMS) for Propane Dehydrogenation–Intermetallic Phases and Liquid Alloys Studied by Pair Distribution Function Analysis and Density Functional Theory 2025 Advanced Science article Chemical Engineering Catalysis and Oxidation Reactions Open access 5 citations 41–60 of 378 ← Previous Page 3 / 19 Next → References 0