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 379 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 Au nanoparticles decorated β-Bi 2 O 3 as highly-sensitive SERS substrate for detection of methylene blue and methyl orange 2024 The Analyst article Materials Science Gold and Silver Nanoparticles Synthesis and Applications 16 citations Synthesis, characterization and chemical bonding analysis of the quaternary cyanamides Li 2 MnHf 2 (NCN) 6 and Li 2 MnZr 2 (NCN) 6 2024 Dalton Transactions article Chemistry Inorganic Chemistry and Materials Open access 5 citations Ab initio investigation of OH − vehicle migration in yttrium-doped barium zirconate 2024 Journal of Materials Chemistry A article Materials Science Advancements in Solid Oxide Fuel Cells 1 citations Oxidation Resistance and Thermal Stability of Crystalline Alb2 Thin Films 2024 SSRN Electronic Journal preprint Engineering Metal and Thin Film Mechanics Open access 0 citations Best practices of modeling complex materials in electrocatalysis, exemplified by oxygen evolution reaction on pentlandites 2024 Physical Chemistry Chemical Physics article Energy Electrocatalysts for Energy Conversion Open access 16 citations Dissociative chemisorption of O 2 on Al(111): dynamics on a potential energy surface computed with a non-self-consistent screened hybrid density functional approach 2024 Faraday Discussions article Physics and Astronomy Advanced Chemical Physics Studies Open access 8 citations Effects of sulfate modification of stoichiometric and lithium-rich LiNiO 2 cathode materials 2024 Journal of Materials Chemistry A article Engineering Advancements in Battery Materials Open access 9 citations Microstructure stability and self-diffusion in the equiatomic HfScTiZr HCP multi-principal element alloy 2023 Journal of Alloys and Compounds article Engineering High Entropy Alloys Studies Open access 11 citations Metastable phase formation of (Mo,Cr) 2 AlB 2 MAB phase thin films revealed by theory and experiments 2023 Materials Research Letters article Materials Science MXene and MAX Phase Materials Open access 10 citations Interstitial or interstitialcy: effect of the cation size on the migration mechanism in NaSICON materials 2023 Physical Chemistry Chemical Physics article Engineering Advanced Battery Materials and Technologies 4 citations Constructing Mixed Density Functionals for Describing Dissociative Chemisorption on Metal Surfaces: Basic Principles 2023 The Journal of Physical Chemistry A article Physics and Astronomy Advanced Chemical Physics Studies Open access 9 citations Dual‐Site Doping and Low‐Angle Grain Boundaries Lead to High Thermoelectric Performance in N‐Type Bi 2 S 3 2023 Advanced Functional Materials article Materials Science Advanced Thermoelectric Materials and Devices Open access 48 citations Screening strategy for developing thermoelectric interface materials 2023 Science article Materials Science Advanced Thermoelectric Materials and Devices 253 citations Quantum Chemical Similarities of Bonding in Polyiodides and Phase-Change Materials 2023 Inorganic Chemistry article Chemistry Crystallography and molecular interactions 15 citations Origin of Solvent Dependency of the Potential of Zero Charge 2023 JACS Au article Chemistry Electrostatics and Colloid Interactions Open access 19 citations A correlative experimental and theoretical investigation of phase formation and thermal stability of a quaternary Cr0.69Ta0.20B0.11N coating 2023 Materialia article Engineering Metal and Thin Film Mechanics Open access 1 citations Haldane topological spin-1 chains in a planar metal-organic framework 2023 Nature Communications article Physics and Astronomy Advanced Condensed Matter Physics Open access 27 citations Influence of Cations on HCOOH and CO Formation during CO2 Reduction on a PdMLPt(111) Electrode 2023 Journal of the American Chemical Society article Energy CO2 Reduction Techniques and Catalysts Open access 61 citations Local Alloy Order in a Ge1−xSnx/Ge Epitaxial Layer 2023 Physical Review Applied article Physics and Astronomy Semiconductor materials and interfaces 11 citations Stay Hydrated! 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