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Efficient first-principles prediction of solid stability: Towards chemical accuracy
New Generation of First-Principles Modeling of Cuprates
Theory-Guided Design of Cobalt-Incorporated Birnessite as an Improved Water Oxidation Catalyst
Synergy of van der Waals Correction and Self-InteractionCorrection in Transition-Metal Monoxides
Anisotropic Charge Density Wave (CDW) in Layered 1T-TiSe2
Ab Initio Theory and Modeling ofWater
Comparative First-Principles Studies of Prototypical Ferroelectric Materials by LDA, GGA, and SCAN meta-GGA
Unusual Negative Poisson's Ratio in 1T-Type Crystalline 2D Transition Metal Dichalcogenides
Dynamic Phase Engineering of Bendable Transition Metal Dichalcogenide Monolayers Patterning Microstructures On-the-Fly for Rapid Changes in Functionality
Effect of Interlayer Spacing on the Activity of Layered ManganeseOxide Bilayer Catalysts for the Oxygen Evolution Reaction
Understanding Band Gaps of Solids in Generalized Kohn-Sham Theory
Nature of Ground and ElectronicExcited States of Higher Acenes from Pp-RPA
All the Catalytic Active Sites of MoS2 for Hydrogen Evolution
Stabilization of Highly Polar BiFeO3-like Structure: a New Interface Design Route for Enhanced Ferroelectricity in Artificial Perovskite Superlattices
Water Oxidation Catalysis at CoTe2
SCAN+rVV10: a van der Waals Density Functional for Layered Materials and More
Bending 2D Materials to Control Electrical Conductivity: Key to Clean Energy and Flexible Nanoelectronics
Accurate Structures and Energies of Diversely Bonded Systems from an Efficient Density Functional
Nickel Confined in the Interlayer Region of Birnessite: an Active Electrocatalyst for Water Oxidation
Turning a Poor Catalyst into an Efficient Catalyst-Copper Intercalated Birnessite as a Water Oxidation Catalyst
Accurate Geometric and EnergeticProperties from an Efficient Density Functional
In Operando Li-ion Conversation Reactions of Co3O4 Nanocube Revealed at Atomic Resolution
Engineering the Composition/Crystallinity of Molybdenum Sulfide for High-Performance Electrocatalytic HER
Potential Energy Surfaces and Analytic Gradients from Pp-RPA for Electronic Excitations
